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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:04:42 UTC

Update Date

2022-03-07 02:55:31 UTC

HMDB ID

HMDB0037820

Secondary Accession Numbers

HMDB37820

Metabolite Identification

Common Name

Acetaldehyde butyl phenethyl acetal

Description

Acetaldehyde butyl phenethyl acetal belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Acetaldehyde butyl phenethyl acetal is a green, leafy, and vegetable tasting compound. Based on a literature review very few articles have been published on Acetaldehyde butyl phenethyl acetal.

Structure

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

HMDB0037820
     RDKit          3D
Acetaldehyde butyl phenethyl acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.7668    0.4530    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -0.1136   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.5290    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -1.0930   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.5016   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.6109    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.0235    1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.4321   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.8555   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.9634   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.6458   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.6503   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -0.9872    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -0.0188    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.2712    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.6117    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.3396    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    1.2299    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    0.8906   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.7073   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -0.9527   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.3106    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.3411    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.2904   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -1.9200   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    0.3841    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.6337    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -1.6545    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.0998    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    1.5147    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.2474   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    0.1991   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.9386   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.4366   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -2.0002    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124   -0.2626    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    2.0313    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.6369    0.2210 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END


  Mrv0541 05061310022D          

 16 16  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037820

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(C)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3

> <INCHI_KEY>
JBEADRDKGADTFN-UHFFFAOYSA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.3233

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.01453646857292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1-butoxyethoxy)ethyl]benzene

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.7542410896666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015049981066912

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
66.94900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(1-butoxyethoxy)ethyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037820
     RDKit          3D
Acetaldehyde butyl phenethyl acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.7668    0.4530    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -0.1136   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.5290    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -1.0930   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.5016   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.6109    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.0235    1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.4321   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.8555   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.9634   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.6458   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.6503   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -0.9872    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -0.0188    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.2712    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.6117    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.3396    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    1.2299    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    0.8906   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.7073   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -0.9527   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.3106    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.3411    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.2904   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -1.9200   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    0.3841    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.6337    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -1.6545    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.0998    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    1.5147    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.2474   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    0.1991   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.9386   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.4366   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -2.0002    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124   -0.2626    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    2.0313    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.6369    0.2210 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  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       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3   11                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   14                                                       
CONECT    9    7   14                                                       
CONECT   10   12   14                                                       
CONECT   11    4   15                                                       
CONECT   12   10   16                                                       
CONECT   13    2   15   16                                                  
CONECT   14    8    9   10                                                  
CONECT   15   11   13                                                       
CONECT   16   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0037820
HETATM    1  C1  UNL     1      -5.767   0.453   0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.713  -0.114  -0.696  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.491  -0.529   0.095  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.434  -1.093  -0.793  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.294  -1.502  -0.216  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.546  -0.611   0.474  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.214  -1.023   1.886  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.669  -0.432  -0.184  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.851   0.856  -0.650  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.185   0.963  -1.347  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.316   0.646  -0.458  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.793  -0.650  -0.343  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.846  -0.987   0.475  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.478  -0.019   1.227  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.007   1.271   1.115  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.952   1.612   0.296  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.215  -0.340   0.874  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.296   1.230   0.877  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.591   0.891  -0.345  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.431   0.707  -1.402  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.156  -0.953  -1.270  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.193   0.311   0.711  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.834  -1.341   0.794  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.183  -0.290  -1.550  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.863  -1.920  -1.396  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.053   0.384   0.436  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.713  -1.634   1.852  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.992  -1.654   2.347  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.000  -0.100   2.456  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.915   1.515   0.261  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.047   1.247  -1.264  1.00  0.00           H  
HETATM   32  H16 UNL     1       2.217   0.199  -2.179  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.314   1.939  -1.860  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.322  -1.437  -0.918  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.219  -2.000   0.566  1.00  0.00           H  
HETATM   36  H20 UNL     1       6.312  -0.263   1.880  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.515   2.031   1.715  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.595   2.637   0.221  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6
CONECT    6    7    8   26
CONECT    7   27   28   29
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   38
END

HMDB0037820
     RDKit          3D
Acetaldehyde butyl phenethyl acetal
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.7668    0.4530    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130   -0.1136   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.5290    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -1.0930   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.5016   -0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.6109    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.0235    1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.4321   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    0.8555   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    0.9634   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    0.6458   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.6503   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463   -0.9872    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -0.0188    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.2712    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.6117    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.3396    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    1.2299    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    0.8906   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    0.7073   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -0.9527   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    0.3106    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -1.3411    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.2904   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -1.9200   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    0.3841    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -1.6337    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -1.6545    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.0998    2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    1.5147    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    1.2474   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    0.1991   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142    1.9386   -1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.4366   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -2.0002    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124   -0.2626    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    2.0313    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.6369    0.2210 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-(1-Butoxyethoxy)ethyl)-benzene	HMDB
(2-(1-Butoxyethoxy)ethyl)benzene	HMDB
2-Butoxy-2-phenylethoxyethane	HMDB
Acetaldehyde, butyl phenylethyl acetal	HMDB
FEMA 3125	HMDB
[2-(1-Butoxyethoxy)ethyl]benzene, 9ci	HMDB

Chemical Formula

C₁₄H₂₂O₂

Average Molecular Weight

222.3233

Monoisotopic Molecular Weight

222.161979948

IUPAC Name

[2-(1-butoxyethoxy)ethyl]benzene

Traditional Name

[2-(1-butoxyethoxy)ethyl]benzene

CAS Registry Number

64577-91-9

SMILES

CCCCOC(C)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H22O2/c1-3-4-11-15-13(2)16-12-10-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3

InChI Key

JBEADRDKGADTFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0037820)

Cellular substructure

Membrane (HMDB: HMDB0037820)

Source

Exogenous

Food

Food (HMDB: HMDB0037820)

Not Available

Nutrient (HMDB: HMDB0037820)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	280.00 to 282.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	15.78 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.549 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.75	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	66.95 m³·mol⁻¹	ChemAxon
Polarizability	27.01 Å³	ChemAxon
Number of Rings	1	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]+	151.93	31661259
DarkChem	[M-H]-	148.515	31661259
DeepCCS	[M+H]+	156.451	30932474
DeepCCS	[M-H]-	152.432	30932474
DeepCCS	[M-2H]-	190.037	30932474
DeepCCS	[M+Na]+	165.701	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.5	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.6	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	159.3	32859911
AllCCS	[M+HCOO]-	160.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetaldehyde butyl phenethyl acetal	CCCCOC(C)OCCC1=CC=CC=C1	2031.6	Standard polar	33892256
Acetaldehyde butyl phenethyl acetal	CCCCOC(C)OCCC1=CC=CC=C1	1551.8	Standard non polar	33892256
Acetaldehyde butyl phenethyl acetal	CCCCOC(C)OCCC1=CC=CC=C1	1542.4	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 - Acetaldehyde butyl phenethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-9600000000-703686d4169b5b403800	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde butyl phenethyl acetal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetaldehyde butyl phenethyl acetal 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 - Acetaldehyde butyl phenethyl acetal 10V, Positive-QTOF	splash10-05fr-5970000000-f1255de9d8c9cde7fa10	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 20V, Positive-QTOF	splash10-0a4i-8900000000-054f447fec9436a2deac	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 40V, Positive-QTOF	splash10-0a4i-9300000000-59cef092ad25465f37e2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 10V, Negative-QTOF	splash10-00dj-7980000000-6a91075f2dbcb0155dbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 20V, Negative-QTOF	splash10-014i-8910000000-06f973b1c242fa946052	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 40V, Negative-QTOF	splash10-06xx-9200000000-5e8d18c9d9cd04641e4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 10V, Positive-QTOF	splash10-0a4i-5910000000-609600b6b66aeaa2a306	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 20V, Positive-QTOF	splash10-0a4i-9400000000-15a22f5d4cc359212160	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 40V, Positive-QTOF	splash10-0a4i-6900000000-378a09dc822f0d807c99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 10V, Negative-QTOF	splash10-05fu-9850000000-018d3b48b88c7391e292	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 20V, Negative-QTOF	splash10-052f-9200000000-235ffd686850a4b1538d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetaldehyde butyl phenethyl acetal 40V, Negative-QTOF	splash10-06r6-9000000000-622486c671c2eff4d860	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB016965

KNApSAcK ID

Not Available

Chemspider ID

56606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62876

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1001221

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 Acetaldehyde butyl phenethyl acetal (HMDB0037820)

MOL for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

3D MOL for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

3D SDF for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

3D-SDF for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

PDB for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

3D PDB for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

SMILES for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

INCHI for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

Structure for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

3D Structure for HMDB0037820 (Acetaldehyde butyl phenethyl acetal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra