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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:24:22 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037163

Secondary Accession Numbers

HMDB37163

Metabolite Identification

Common Name

1,2-Bis(1-ethoxyethoxy)propane

Description

1,2-Bis(1-ethoxyethoxy)propane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,2-Bis(1-ethoxyethoxy)propane is a fruity tasting compound. Based on a literature review very few articles have been published on 1,2-Bis(1-ethoxyethoxy)propane.

Structure

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

HMDB0037163
     RDKit          3D
1,2-Bis(1-ethoxyethoxy)propane
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.5955   -1.2166   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.2544   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.1831    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.7166    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.9328    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.1384    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.2846   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.3311    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -1.7384    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.2296   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.5205   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.6310   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.3368   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.3449    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675   -1.2849    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -2.2050   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -0.8530   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.3299    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.7303   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.5926   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.1311   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.7992    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.2238    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    1.6847    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.3394   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.3407   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.2631    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.9072    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.9384    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.4978    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.9616    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    2.3775   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    2.1788   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.2798   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.5808    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.6738    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -2.2957    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -1.4491   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -0.9597    0.9814 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 05061309362D          

 15 14  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037163

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(C)OCC(C)OC(C)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3

> <INCHI_KEY>
TZVJNJVDGXFMCF-UHFFFAOYSA-N

> <FORMULA>
C11H24O4

> <MOLECULAR_WEIGHT>
220.3059

> <EXACT_MASS>
220.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.826921760200584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6,9-trimethyl-3,5,8,10-tetraoxadodecane

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.7930814959999997

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7251521062960875

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
59.36260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,9-trimethyl-3,5,8,10-tetraoxadodecane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037163
     RDKit          3D
1,2-Bis(1-ethoxyethoxy)propane
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.5955   -1.2166   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.2544   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.1831    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.7166    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.9328    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.1384    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.2846   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.3311    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -1.7384    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.2296   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.5205   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.6310   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.3368   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.3449    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675   -1.2849    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -2.2050   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -0.8530   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.3299    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.7303   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.5926   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.1311   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.7992    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.2238    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    1.6847    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.3394   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.3407   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.2631    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.9072    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.9384    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.4978    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.9616    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    2.3775   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    2.1788   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.2798   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.5808    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.6738    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -2.2957    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -1.4491   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -0.9597    0.9814 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.056  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.612  -5.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.390  -4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.723  -4.001   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8    9   14                                                       
CONECT    9    3    8   15                                                  
CONECT   10    4   12   14                                                  
CONECT   11    5   13   15                                                  
CONECT   12    6   10                                                       
CONECT   13    7   11                                                       
CONECT   14    8   10                                                       
CONECT   15    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037163
HETATM    1  C1  UNL     1       5.596  -1.217  -0.617  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.444  -0.254  -0.558  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.868  -0.183   0.691  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.820   0.717   0.672  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.118   1.933   1.554  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.610   0.138   1.016  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.724   0.285  -0.048  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.620  -0.331   0.273  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.426  -1.738   0.796  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.539  -0.230  -0.716  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.660   0.520  -0.447  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.893   1.631  -1.444  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.764  -0.337  -0.543  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.513  -0.345   0.637  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.667  -1.285   0.441  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.218  -2.205  -1.001  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.336  -0.853  -1.357  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.068  -1.330   0.378  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.791   0.730  -0.924  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.666  -0.593  -1.277  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.739   1.131  -0.352  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.502   2.799   1.253  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.173   2.224   1.379  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.038   1.685   2.630  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.152  -0.339  -0.883  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.666   1.341  -0.290  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.006   0.263   1.154  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.913  -1.907   1.772  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.667  -1.938   0.959  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.829  -2.498   0.100  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.686   0.962   0.555  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.561   2.377  -0.966  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.945   2.179  -1.682  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.404   1.280  -2.362  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.906  -0.581   1.528  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.931   0.674   0.758  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.416  -2.296   0.864  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.930  -1.449  -0.611  1.00  0.00           H  
HETATM   39  H24 UNL     1      -6.588  -0.960   0.981  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5    6   21
CONECT    5   22   23   24
CONECT    6    7
CONECT    7    8   25   26
CONECT    8    9   10   27
CONECT    9   28   29   30
CONECT   10   11
CONECT   11   12   13   31
CONECT   12   32   33   34
CONECT   13   14
CONECT   14   15   35   36
CONECT   15   37   38   39
END

HMDB0037163
     RDKit          3D
1,2-Bis(1-ethoxyethoxy)propane
 39 38  0  0  0  0  0  0  0  0999 V2000
    5.5955   -1.2166   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4442   -0.2544   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.1831    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.7166    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.9328    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.1384    1.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.2846   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.3311    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -1.7384    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.2296   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.5205   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.6310   -1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.3368   -0.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -0.3449    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675   -1.2849    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -2.2050   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -0.8530   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -1.3299    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914    0.7303   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.5926   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    1.1311   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.7992    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    2.2238    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    1.6847    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.3394   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.3407   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.2631    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.9072    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.9384    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.4978    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    0.9616    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613    2.3775   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    2.1788   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    1.2798   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -0.5808    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.6738    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -2.2957    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -1.4491   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -0.9597    0.9814 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Di((1'-ethoxy)ethoxy)propane	HMDB
1,2-Di((1-ethoxy)ethoxy)propane	HMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane	HMDB
4,6,9-Trimethyl-3,5,8,10-tetraoxydodecane	HMDB
4,7,9-Trimethyl-3,5,8,10-tetraoxadodecane	HMDB
FEMA 3534	HMDB

Chemical Formula

C₁₁H₂₄O₄

Average Molecular Weight

220.3059

Monoisotopic Molecular Weight

220.167459256

IUPAC Name

4,6,9-trimethyl-3,5,8,10-tetraoxadodecane

Traditional Name

4,6,9-trimethyl-3,5,8,10-tetraoxadodecane

CAS Registry Number

67715-79-1

SMILES

CCOC(C)OCC(C)OC(C)OCC

InChI Identifier

InChI=1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3

InChI Key

TZVJNJVDGXFMCF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

fruity

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037163)
Cytoplasm (HMDB: HMDB0037163)

Source

Exogenous

Food

Food (HMDB: HMDB0037163)

Not Available

Nutrient (HMDB: HMDB0037163)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037163)

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	2.78 g/L	ALOGPS
logP	1.89	ALOGPS
logP	1.79	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-3.7	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	9	ChemAxon
Refractivity	59.36 m³·mol⁻¹	ChemAxon
Polarizability	25.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.504	31661259
DarkChem	[M-H]-	150.35	31661259
DeepCCS	[M+H]+	157.88	30932474
DeepCCS	[M-H]-	154.926	30932474
DeepCCS	[M-2H]-	191.276	30932474
DeepCCS	[M+Na]+	166.938	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.7	32859911
AllCCS	[M+NH4]+	159.1	32859911
AllCCS	[M+Na]+	160.0	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	156.9	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Bis(1-ethoxyethoxy)propane	CCOC(C)OCC(C)OC(C)OCC	1414.4	Standard polar	33892256
1,2-Bis(1-ethoxyethoxy)propane	CCOC(C)OCC(C)OC(C)OCC	1216.4	Standard non polar	33892256
1,2-Bis(1-ethoxyethoxy)propane	CCOC(C)OCC(C)OC(C)OCC	1229.5	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 - 1,2-Bis(1-ethoxyethoxy)propane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0631-8910000000-dc3adbb5aeb7c5eb1c5d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 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 - 1,2-Bis(1-ethoxyethoxy)propane 10V, Positive-QTOF	splash10-00dj-4940000000-4786313f2a20311620a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Positive-QTOF	splash10-0002-9600000000-d4712b13974d5fe28ab6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Positive-QTOF	splash10-05fs-9200000000-64f979f5d7e795146606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 10V, Negative-QTOF	splash10-00xr-8960000000-ed3a9fe65fef64149090	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Negative-QTOF	splash10-000j-9510000000-b48de408132390f51c9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Negative-QTOF	splash10-006t-9400000000-b5b12e41bd7f61d8815f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 10V, Negative-QTOF	splash10-004r-5900000000-18ce0292cb4666a334a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Negative-QTOF	splash10-009l-9400000000-3e22cb4a726906677a8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Negative-QTOF	splash10-0zmu-9300000000-81c39be658a227099765	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 10V, Positive-QTOF	splash10-0079-9300000000-d61fe866684054486864	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 20V, Positive-QTOF	splash10-0flc-9500000000-462f5ed4408036867fb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(1-ethoxyethoxy)propane 40V, Positive-QTOF	splash10-006t-9000000000-fb59e0dcc09ab2db53a8	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB016158

KNApSAcK ID

Not Available

Chemspider ID

4515081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362566

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2-Bis(1-ethoxyethoxy)propane (HMDB0037163)

MOL for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

3D MOL for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

3D SDF for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

3D-SDF for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

PDB for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

3D PDB for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

SMILES for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

INCHI for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

Structure for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

3D Structure for HMDB0037163 (1,2-Bis(1-ethoxyethoxy)propane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra