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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:40 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036221

Secondary Accession Numbers

HMDB36221

Metabolite Identification

Common Name

[2-(Dimethoxymethyl)-1-heptenyl]benzene

Description

[2-(Dimethoxymethyl)-1-heptenyl]benzene 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. [2-(Dimethoxymethyl)-1-heptenyl]benzene is a bland, green, and jasmin tasting compound. Based on a literature review very few articles have been published on [2-(Dimethoxymethyl)-1-heptenyl]benzene.

Structure

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

HMDB0036221
     RDKit          3D
[2-(Dimethoxymethyl)-1-heptenyl]benzene
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.6243   -0.3540   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.4766   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.0328    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.0818    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.9990    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.3986    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.7475    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    1.3982    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    1.8225    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    2.4926    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    2.7753    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    2.3623   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6861   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.2102   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8882   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.9792    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -1.1980   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.4362   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -0.4123    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.3618   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.0970   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.3755   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.0315   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.6223    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.6455    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.3784    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.7038    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.9074    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -1.4137   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    1.2628    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.6138    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.8270    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    3.3107    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    2.5952   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    1.4027   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -2.2847   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -1.7759    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.8534   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.2504    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.8964   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.3379   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -3.1503   -2.1520 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END


  Mrv0541 05061308572D          

 18 18  0  0  0  0            999 V2000
    3.5724    1.2375    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
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    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  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036221

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-

> <INCHI_KEY>
QCHZKUPVENJLAW-SQFISAMPSA-N

> <FORMULA>
C16H24O2

> <MOLECULAR_WEIGHT>
248.3606

> <EXACT_MASS>
248.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.1776922771098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.759476719333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0204155956365435

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
76.41080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036221
     RDKit          3D
[2-(Dimethoxymethyl)-1-heptenyl]benzene
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.6243   -0.3540   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.4766   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.0328    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.0818    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.9990    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.3986    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.7475    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    1.3982    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    1.8225    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    2.4926    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    2.7753    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    2.3623   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6861   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.2102   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8882   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.9792    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -1.1980   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.4362   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -0.4123    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.3618   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.0970   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.3755   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.0315   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.6223    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.6455    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.3784    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.7038    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.9074    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -1.4137   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    1.2628    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.6138    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.8270    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    3.3107    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    2.5952   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    1.4027   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -2.2847   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -1.7759    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.8534   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.2504    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.8964   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.3379   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -3.1503   -2.1520 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  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       6.668   2.310   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      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9                                                       
CONECT    7    5   12                                                       
CONECT    8    6   10                                                       
CONECT    9    6   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    7   15                                                       
CONECT   13   14   15                                                       
CONECT   14   10   11   13                                                  
CONECT   15   12   13   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17    2   16                                                       
CONECT   18    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0036221
HETATM    1  C1  UNL     1       4.624  -0.354  -0.709  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.405   0.477  -0.942  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.823   1.033   0.352  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.437  -0.082   1.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.395  -0.999   0.712  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.068  -0.399   0.465  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.282   0.747   0.945  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.562   1.398   0.730  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.344   1.822   1.798  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.530   2.493   1.610  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.998   2.775   0.346  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.235   2.362  -0.727  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.038   1.686  -0.529  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.882  -1.210  -0.340  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.197  -0.888  -0.196  1.00  0.00           O  
HETATM   16  C15 UNL     1      -2.893  -1.979   0.301  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.562  -1.198  -1.682  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.268  -2.436  -2.214  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.951  -0.412   0.347  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.467  -1.362  -1.168  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.488   0.097  -1.256  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.656   1.375  -1.553  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.593  -0.031  -1.483  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.662   1.622   0.814  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.979   1.646   0.065  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.101   0.378   2.241  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.337  -0.704   1.548  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.276  -1.907   1.374  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.728  -1.414  -0.285  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.447   1.263   1.608  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.000   1.614   2.802  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.147   2.827   2.452  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.944   3.311   0.194  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.622   2.595  -1.711  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.492   1.403  -1.440  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.765  -2.285  -0.011  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.971  -1.776   0.439  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.677  -2.853  -0.341  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.476  -2.250   1.313  1.00  0.00           H  
HETATM   40  H22 UNL     1       0.589  -2.896  -1.698  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.003  -2.338  -3.289  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.138  -3.150  -2.152  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   14
CONECT    7    8   30
CONECT    8    9    9   13
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   35
CONECT   14   15   17   36
CONECT   15   16
CONECT   16   37   38   39
CONECT   17   18
CONECT   18   40   41   42
END

HMDB0036221
     RDKit          3D
[2-(Dimethoxymethyl)-1-heptenyl]benzene
 42 42  0  0  0  0  0  0  0  0999 V2000
    4.6243   -0.3540   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051    0.4766   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.0328    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.0818    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.9990    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -0.3986    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    0.7475    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    1.3982    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    1.8225    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    2.4926    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    2.7753    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    2.3623   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    1.6861   -0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -1.2102   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -0.8882   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.9792    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -1.1980   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678   -2.4362   -2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512   -0.4123    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.3618   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.0970   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    1.3755   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -0.0315   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.6223    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    1.6455    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.3784    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.7038    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.9074    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -1.4137   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    1.2628    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002    1.6138    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    2.8270    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    3.3107    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    2.5952   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    1.4027   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -2.2847   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -1.7759    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -2.8534   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.2504    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -2.8964   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -2.3379   -3.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -3.1503   -2.1520 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-(Dimethoxymethyl)-1-hepten-1-yl)-benzene	HMDB
(2-(Dimethoxymethyl)-1-heptenyl)-benzene	HMDB
(2-(Dimethoxymethyl)-1-heptenyl)benzene	HMDB
1,1-Dimethoxy-2-amyl-3-phenyl-2-propene	HMDB
1,1-Dimethoxy-2-benzylideneheptane	HMDB
2-(Dimethoxymethyl)-1-phenyl-1-heptene	HMDB
alpha-Amyl-beta-phenylacrolein dimethyl acetal	HMDB
alpha-Amylcinnamaldehyde dimethyl acetal	HMDB
alpha-Amylcinnamic aldehyde dimethyl acetal	HMDB
alpha-N-Amylcinnamal dimethylacetal	HMDB
alpha-Pentylcinnamaldehyde dimethyl acetal	HMDB
Amylcinnamaldehyde dimethyl acetal	HMDB
Cinnamaldehyde, alpha-pentyl-, dimethyl acetal	HMDB
FEMA 2062	HMDB
[2-(Dimethoxymethyl)-1-heptenyl]benzene, 9ci	HMDB

Chemical Formula

C₁₆H₂₄O₂

Average Molecular Weight

248.3606

Monoisotopic Molecular Weight

248.177630012

IUPAC Name

[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

Traditional Name

[(1Z)-2-(dimethoxymethyl)hept-1-en-1-yl]benzene

CAS Registry Number

91-87-2

SMILES

CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC

InChI Identifier

InChI=1S/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-

InChI Key

QCHZKUPVENJLAW-SQFISAMPSA-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

Cellular substructure

Membrane (HMDB: HMDB0036221)
Cell membrane (HMDB: HMDB0036221)

Source

Exogenous

Exogenous (HMDB: HMDB0036221)

Food

Food (HMDB: HMDB0036221)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036221)

Biological role

Nutrient (HMDB: HMDB0036221)

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	0.0074 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.76	ChemAxon
logS	-4.5	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	76.41 m³·mol⁻¹	ChemAxon
Polarizability	30.18 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]+	161.853	31661259
DarkChem	[M-H]-	159.34	31661259
DeepCCS	[M+H]+	165.162	30932474
DeepCCS	[M-H]-	162.804	30932474
DeepCCS	[M-2H]-	195.689	30932474
DeepCCS	[M+Na]+	171.255	30932474
AllCCS	[M+H]+	162.1	32859911
AllCCS	[M+H-H2O]+	158.4	32859911
AllCCS	[M+NH4]+	165.6	32859911
AllCCS	[M+Na]+	166.6	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	167.1	32859911
AllCCS	[M+HCOO]-	168.0	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.	10.71 minutes	32390414
Predicted by Siyang on May 30, 2022	22.3927 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.61 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3183.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	770.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	294.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	459.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	970.9 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	986.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2093.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	733.9 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	1880.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	642.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	564.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	638.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	639.6 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2-(Dimethoxymethyl)-1-heptenyl]benzene	CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC	2408.4	Standard polar	33892256
[2-(Dimethoxymethyl)-1-heptenyl]benzene	CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC	1756.2	Standard non polar	33892256
[2-(Dimethoxymethyl)-1-heptenyl]benzene	CCCCC\C(=C\C1=CC=CC=C1)C(OC)OC	1746.5	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 - [2-(Dimethoxymethyl)-1-heptenyl]benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar3-9440000000-6aff8deb5a1f2128dd0e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 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 - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Positive-QTOF	splash10-0002-2290000000-03450c87e071504d41fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Positive-QTOF	splash10-00dm-9220000000-75dd275824768f3efd51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Positive-QTOF	splash10-052f-9200000000-38628bf27f7db464f61e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Negative-QTOF	splash10-0002-0090000000-5045f9e5843d44629239	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Negative-QTOF	splash10-006t-0490000000-69669949614df505cb95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Negative-QTOF	splash10-00di-5910000000-67175a53da4719f33a67	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Positive-QTOF	splash10-00kv-2970000000-1c3b2e41f204fafcb5a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Positive-QTOF	splash10-0006-9710000000-dcc6f50b58e44f3d1557	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Positive-QTOF	splash10-0006-9300000000-5a530cc8eead9b595ebb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 10V, Negative-QTOF	splash10-015i-1980000000-729e128a774ee669d140	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 20V, Negative-QTOF	splash10-00kb-1490000000-7753266531a082a0d6b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2-(Dimethoxymethyl)-1-heptenyl]benzene 40V, Negative-QTOF	splash10-014l-3910000000-dd37a894e601a5cd7304	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

FDB015079

KNApSAcK ID

Not Available

Chemspider ID

18695230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6378927

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 [2-(Dimethoxymethyl)-1-heptenyl]benzene (HMDB0036221)

MOL for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D MOL for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D SDF for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D-SDF for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

PDB for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D PDB for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

SMILES for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

INCHI for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

Structure for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

3D Structure for HMDB0036221 ([2-(Dimethoxymethyl)-1-heptenyl]benzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra