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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:20 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032181

Secondary Accession Numbers

HMDB32181

Metabolite Identification

Common Name

alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)

Description

alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene), also known as polyoxypropylene (2) polyoxyethylene (3) monobutyl ether or oxirane, 2-methyl-, polymer with oxirane, monobutyl ether, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032181
     RDKit          3D
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.9200    1.5902    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    1.2279   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.2222   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.6812   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.0772   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -0.0203   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.8482   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.3870   -1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.8962   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.0084   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -2.4813   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2407   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.7513   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.1802    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.6541    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.1110    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.1415    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    1.2672    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    1.0331    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    2.6713    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.8929   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.3362   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.8806   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.3807    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.7538   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.5388   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.4354    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.0593   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.8928   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.9269    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.1855   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.6586   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.6758    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -2.6837    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -2.6897   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -3.1337   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.2858   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    1.4760    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.9312    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.5376    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.4796    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -1.0278    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    1.6996    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    1.8705    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    0.8564    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END


  Mrv0541 05061306242D          

 17 16  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032181

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCCOCC(C)OCCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O4/c1-4-5-8-15-10-11-16-12-13(2)17-9-6-7-14-3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
PXWCUJRVSZCPHE-UHFFFAOYSA-N

> <FORMULA>
C13H28O4

> <MOLECULAR_WEIGHT>
248.359

> <EXACT_MASS>
248.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.91047984941989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-2,6,9,12-tetraoxahexadecane

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.7840566883333326

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.536332250792953

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
69.30080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-2,6,9,12-tetraoxahexadecane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032181
     RDKit          3D
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.9200    1.5902    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    1.2279   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.2222   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.6812   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.0772   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -0.0203   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.8482   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.3870   -1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.8962   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.0084   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -2.4813   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2407   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.7513   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.1802    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.6541    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.1110    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.1415    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    1.2672    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    1.0331    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    2.6713    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.8929   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.3362   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.8806   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.3807    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.7538   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.5388   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.4354    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.0593   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.8928   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.9269    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.1855   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.6586   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.6758    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -2.6837    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -2.6897   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -3.1337   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.2858   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    1.4760    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.9312    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.5376    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.4796    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -1.0278    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    1.6996    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    1.8705    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    0.8564    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.576   7.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      25.244   5.335   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.907   5.335   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      15.908   6.105   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      19.909   5.335   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4    1    5                                                       
CONECT    5    4    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   14                                                       
CONECT    8    5   15                                                       
CONECT    9    6   17                                                       
CONECT   10   11   15                                                       
CONECT   11   10   16                                                       
CONECT   12   13   16                                                       
CONECT   13    2   12   17                                                  
CONECT   14    3    7                                                       
CONECT   15    8   10                                                       
CONECT   16   11   12                                                       
CONECT   17    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0032181
HETATM    1  C1  UNL     1       5.920   1.590   0.736  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.097   1.228  -0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.695  -0.222  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.861  -0.681  -1.503  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.712   0.077  -1.582  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.937  -0.020  -0.453  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.696   0.848  -0.671  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.021   0.387  -1.771  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.437  -0.896  -1.667  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.497  -1.008  -0.569  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.845  -2.481  -0.362  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.555  -0.241  -0.967  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.926   0.751  -0.102  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.402   0.180   1.198  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.635  -0.654   0.937  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.622   0.111   0.379  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.999   1.142   1.198  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.957   1.267   0.545  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.566   1.033   1.631  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.815   2.671   0.918  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.225   1.893  -0.543  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.663   1.336  -1.414  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.617  -0.881  -0.365  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.254  -0.381   0.641  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.569  -1.754  -1.398  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.406  -0.539  -2.467  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.426   0.435   0.444  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.711  -1.059  -0.236  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.033   1.893  -0.933  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.114   0.927   0.255  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.924  -1.185  -2.660  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.358  -1.659  -1.538  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.091  -0.676   0.403  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.178  -2.684   0.677  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.700  -2.690  -1.037  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.990  -3.134  -0.563  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.822   1.286  -0.544  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.100   1.476   0.016  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.539   0.931   2.004  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.652  -0.538   1.639  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.397  -1.480   0.259  1.00  0.00           H  
HETATM   42  H25 UNL     1      -5.006  -1.028   1.926  1.00  0.00           H  
HETATM   43  H26 UNL     1      -6.830   1.700   0.669  1.00  0.00           H  
HETATM   44  H27 UNL     1      -5.149   1.871   1.365  1.00  0.00           H  
HETATM   45  H28 UNL     1      -6.357   0.856   2.192  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34   35   36
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17
CONECT   17   43   44   45
END

HMDB0032181
     RDKit          3D
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.9200    1.5902    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    1.2279   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.2222   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -0.6812   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    0.0772   -1.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -0.0203   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.8482   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.3870   -1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -0.8962   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -1.0084   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -2.4813   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2407   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.7513   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    0.1802    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.6541    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.1110    0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.1415    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    1.2672    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    1.0331    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8150    2.6713    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.8929   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6627    1.3362   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.8806   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.3807    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.7538   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -0.5388   -2.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.4354    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.0593   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    1.8928   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.9269    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -1.1855   -2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.6586   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -0.6758    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -2.6837    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -2.6897   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897   -3.1337   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    1.2858   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    1.4760    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.9312    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -0.5376    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -1.4796    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057   -1.0278    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    1.6996    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    1.8705    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3569    0.8564    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	Generator
Α-butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	Generator
Methyloxirane polymer with oxirane monobutyl ester	HMDB
Methyloxirane, polymer with oxirane, monobutyl ether	HMDB
Oxirane, 2-methyl-, polymer with oxirane, monobutyl ether	HMDB
Oxirane, methyl-, polymer with oxirane, monobutyl ester	HMDB
Oxirane, methyl-, polymer with oxirane, monobutyl ether	HMDB
Oxirane,methyl,polymer and oxibane, butyl ether	HMDB
Peg/PPG butyl ether	HMDB
Polyethylene-polypropylene glycol, monobutyl ether	HMDB
Polyoxyethylene (17) polyoxypropylene (17) monobutyl ether	HMDB
Polyoxyethylene (27) polyoxypropylene (24) monobutyl ether	HMDB
Polyoxyethylene (3) polyoxypropylene (2) monobutyl ether	HMDB
Polyoxyethylene (35) polyoxypropylene (28) monobutyl ether	HMDB
Polyoxyethylene (36) polyoxypropylene (36) monobutyl ether	HMDB
Polyoxyethylene (45) polyoxypropylene (33) monobutyl ether	HMDB
Polyoxyethylene (5) polyoxypropylene (3) monobutyl ether	HMDB
Polyoxypropylene (17) polyoxyethylene (17) monobutyl ether	HMDB
Polyoxypropylene (2) polyoxyethylene (3) monobutyl ether	HMDB
Polyoxypropylene (24) polyoxyethylene (27) monobutyl ether	HMDB
Polyoxypropylene (28) polyoxyethylene (35) monobutyl ether	HMDB
Polyoxypropylene (3) polyoxyethylene (5) monobutyl ether	HMDB
Polyoxypropylene (33) polyoxyethylene (45) monobutyl ether	HMDB
Polyoxypropylene (36) polyoxyethylene (36) monobutyl ether	HMDB
PPG-17-Buteth-17	HMDB
PPG-2-Buteth-3	HMDB
PPG-24-Buteth-27	HMDB
PPG-28-Buteth-35	HMDB
PPG-3-Buteth-5	HMDB
PPG-33-Buteth-45	HMDB
PPG-36-Buteth-36	HMDB
Propylene oxide ethylene oxide polymer monobutyl ether	HMDB
Tergitol nonionic XD	HMDB
Tergitol XD (nonionic)	HMDB
Ucon 50-HB-280-X	HMDB
Ucon 50-HB-55	HMDB
Ucon fluid LB-285	HMDB
Ucon LB-285 (fluid)	HMDB
Ucon sewing thread lubricant 1000	HMDB

Chemical Formula

C₁₃H₂₈O₄

Average Molecular Weight

248.359

Monoisotopic Molecular Weight

248.198759384

IUPAC Name

7-methyl-2,6,9,12-tetraoxahexadecane

Traditional Name

7-methyl-2,6,9,12-tetraoxahexadecane

CAS Registry Number

9038-95-3

SMILES

CCCCOCCOCC(C)OCCCOC

InChI Identifier

InChI=1S/C13H28O4/c1-4-5-8-15-10-11-16-12-13(2)17-9-6-7-14-3/h13H,4-12H2,1-3H3

InChI Key

PXWCUJRVSZCPHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032181)
Cytoplasm (HMDB: HMDB0032181)

Source

Endogenous

Endogenous (HMDB: HMDB0032181)

Exogenous

Food

Food (HMDB: HMDB0032181)

Exogenous (HMDB: HMDB0032181)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	69.3 m³·mol⁻¹	ChemAxon
Polarizability	30.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	159.637	31661259
DarkChem	[M-H]-	157.356	31661259
DeepCCS	[M+H]+	162.092	30932474
DeepCCS	[M-H]-	158.073	30932474
DeepCCS	[M-2H]-	195.833	30932474
DeepCCS	[M+Na]+	171.496	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	162.1	32859911
AllCCS	[M+NH4]+	168.0	32859911
AllCCS	[M+Na]+	168.8	32859911
AllCCS	[M-H]-	163.5	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	166.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.6 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9288 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2536.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	375.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	123.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	598.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	684.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	71.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1319.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	473.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1359.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	449.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	306.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	423.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	CCCCOCCOCC(C)OCCCOC	1940.3	Standard polar	33892256
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	CCCCOCCOCC(C)OCCCOC	1592.4	Standard non polar	33892256
alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene)	CCCCOCCOCC(C)OCCCOC	1613.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) GC-MS (Non-derivatized) - 70eV, Positive	splash10-017j-9700000000-259d618228fd6634e63d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 10V, Positive-QTOF	splash10-0002-4390000000-7251a6b40d987a988399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 20V, Positive-QTOF	splash10-0a4i-9310000000-f06bb0577cf09f4c7c53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 40V, Positive-QTOF	splash10-0abc-9100000000-5cc6b5021bf080b1417f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 10V, Negative-QTOF	splash10-0002-4890000000-d15b7c19f3f9838b4ab2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 20V, Negative-QTOF	splash10-0ar1-6910000000-8cb2aadf540d5fc0754b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 40V, Negative-QTOF	splash10-014i-9800000000-30d1d392a210a641ddc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 10V, Positive-QTOF	splash10-0592-9420000000-52a0edb49485d39a30c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 20V, Positive-QTOF	splash10-0pi1-9200000000-90a769ccbc27a624237b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 40V, Positive-QTOF	splash10-0a4l-9000000000-6e7b6da03131f990ce05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 10V, Negative-QTOF	splash10-000b-9870000000-62f3da226b46f4faf22f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 20V, Negative-QTOF	splash10-06fr-8900000000-b615ccde2b9193f0837f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) 40V, Negative-QTOF	splash10-0a4i-9200000000-9dc82a7614d13df38be7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009044

KNApSAcK ID

Not Available

Chemspider ID

21249405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24838540

PDB ID

Not Available

ChEBI ID

169509

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene) (HMDB0032181)

MOL for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

3D MOL for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

3D SDF for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

3D-SDF for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

PDB for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

3D PDB for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

SMILES for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

INCHI for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

Structure for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

3D Structure for HMDB0032181 (alpha-Butyl-omega-hydroxypoly(oxyethylene) poly(oxypropylene))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra