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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:13:56 UTC

Update Date

2023-02-21 17:25:08 UTC

HMDB ID

HMDB0036170

Secondary Accession Numbers

HMDB36170

Metabolite Identification

Common Name

2-Benzylidene-1-heptanol

Description

2-Benzylidene-1-heptanol, also known as 2-pentylcinnamic alcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 2-Benzylidene-1-heptanol is an alcohol, floral, and jasmine tasting compound. Based on a literature review very few articles have been published on 2-Benzylidene-1-heptanol.

Structure

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

HMDB0036170
     RDKit          3D
2-Benzylidene-1-heptanol
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4141    1.6288   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.0811   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.8644   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.3085   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.1056    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.4253    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.3581    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -0.0509    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.2118    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.6035    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897   -0.7938    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.4065   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.7480   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -1.7567   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.7972   -1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.6170   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.9987   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    2.6837   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.8094   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.1612   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    1.7808    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.0398    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.0818   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.5836   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0387    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.6529    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    1.3395    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.8379    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536   -2.5228    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -1.0845    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.9904   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.6843   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.0008   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -2.5810    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.8234   -2.0556 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
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
M  END


  Mrv0541 05061308552D          

 15 15  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
    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
    7.1447    2.4750    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
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036170

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-

> <INCHI_KEY>
LIPHCKNQPJXUQF-KAMYIIQDSA-N

> <FORMULA>
C14H20O

> <MOLECULAR_WEIGHT>
204.308

> <EXACT_MASS>
204.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.407877911192532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)heptan-1-ol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.837447653666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139155887354931

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737933214870954

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.8785

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(phenylmethylidene)heptan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036170
     RDKit          3D
2-Benzylidene-1-heptanol
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4141    1.6288   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.0811   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.8644   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.3085   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.1056    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.4253    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.3581    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -0.0509    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.2118    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.6035    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897   -0.7938    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.4065   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.7480   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -1.7567   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.7972   -1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.6170   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.9987   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    2.6837   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.8094   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.1612   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    1.7808    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.0398    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.0818   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.5836   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0387    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.6529    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    1.3395    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.8379    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536   -2.5228    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -1.0845    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.9904   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.6843   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.0008   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -2.5810    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.8234   -2.0556 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
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    6    7                                                       
CONECT    5    3   10                                                       
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    5   14                                                       
CONECT   11   13   14                                                       
CONECT   12   14   15                                                       
CONECT   13    8    9   11                                                  
CONECT   14   10   11   12                                                  
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0036170
HETATM    1  C1  UNL     1       5.414   1.629  -0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.033   1.081  -1.231  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.198   0.864  -0.006  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.821   0.308  -0.410  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.003   0.106   0.834  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.353  -0.425   0.577  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.376   0.358   0.913  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.740  -0.051   0.720  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.259  -1.212   1.223  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.566  -1.603   1.016  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.390  -0.794   0.270  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.911   0.406  -0.269  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.603   0.748  -0.032  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.527  -1.757  -0.051  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.102  -1.797  -1.310  1.00  0.00           O  
HETATM   16  H1  UNL     1       6.083   1.617  -1.738  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.842   0.999  -0.059  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.346   2.684  -0.534  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.514   1.809  -1.907  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.175   0.161  -1.833  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.070   1.781   0.567  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.638   0.040   0.625  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.306   1.082  -1.048  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.938  -0.584  -1.025  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.939   1.039   1.436  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.556  -0.653   1.469  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.144   1.339   1.347  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.601  -1.838   1.825  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.954  -2.523   1.421  1.00  0.00           H  
HETATM   30  H15 UNL     1      -6.421  -1.084   0.096  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.606   0.990  -0.843  1.00  0.00           H  
HETATM   32  H17 UNL     1      -3.243   1.684  -0.459  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.608  -2.001  -0.270  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.160  -2.581   0.593  1.00  0.00           H  
HETATM   35  H20 UNL     1      -0.517  -1.823  -2.056  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    7   14
CONECT    7    8   27
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   32
CONECT   14   15   33   34
CONECT   15   35
END

HMDB0036170
     RDKit          3D
2-Benzylidene-1-heptanol
 35 35  0  0  0  0  0  0  0  0999 V2000
    5.4141    1.6288   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.0811   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980    0.8644   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    0.3085   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.1056    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.4253    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    0.3581    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -0.0509    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -1.2118    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.6035    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3897   -0.7938    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9115    0.4065   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.7480   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268   -1.7567   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.7972   -1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.6170   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.9987   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    2.6837   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    1.8094   -1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.1612   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    1.7808    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.0398    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.0818   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.5836   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.0387    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.6529    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    1.3395    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -1.8379    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9536   -2.5228    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4213   -1.0845    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    0.9904   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433    1.6843   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.0008   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -2.5810    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -1.8234   -2.0556 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
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Pentylcinnamic alcohol	MeSH
alpha-Amylcinnamic alcohol	MeSH
(2E)-2-Pentyl-3-phenyl-2-propen-1-ol	HMDB
2-(Phenylmethylene)-1-heptanol	HMDB
2-(Phenylmethylene)-1-heptanol, 9ci	HMDB
2-Amyl-3-phenyl-2-propen-1-ol	HMDB
2-Benzylideneheptanol	HMDB
2-Pentyl-3-phenyl-2-propen-1-ol	HMDB
2-Pentyl-3-phenylprop-2-en-1-ol	HMDB
a-Amylcinnamyl alcohol	HMDB
a-Pentylcinnamyl alcohol	HMDB, Generator
alpha-Amylcinnamyl alcohol	HMDB
alpha-Pentylcinnamyl alcohol	HMDB
Amyl cinnamic alcohol	HMDB
Buxinol	HMDB
FEMA 2065	HMDB
Α-pentylcinnamyl alcohol	Generator

Chemical Formula

C₁₄H₂₀O

Average Molecular Weight

204.308

Monoisotopic Molecular Weight

204.151415262

IUPAC Name

(2Z)-2-(phenylmethylidene)heptan-1-ol

Traditional Name

(2Z)-2-(phenylmethylidene)heptan-1-ol

CAS Registry Number

101-85-9

SMILES

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

InChI Identifier

InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3/b14-11-

InChI Key

LIPHCKNQPJXUQF-KAMYIIQDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamyl alcohols

Sub Class

Not Available

Direct Parent

Cinnamyl alcohols

Alternative Parents

Substituents

Cinnamyl alcohol
Fatty alcohol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036170)
Cell membrane (HMDB: HMDB0036170)

Source

Exogenous

Food

Food (HMDB: HMDB0036170)

Endogenous

Plant

Plant (HMDB: HMDB0036170)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036170)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036170)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	141.00 to 143.00 °C. @ 5.00 mm Hg	The Good Scents Company Information System
Water Solubility	25.72 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.032 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	4.18	ALOGPS
logP	3.84	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.88 m³·mol⁻¹	ChemAxon
Polarizability	25.41 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]+	150.326	31661259
DarkChem	[M-H]-	147.398	31661259
DeepCCS	[M+H]+	155.9	30932474
DeepCCS	[M-H]-	152.346	30932474
DeepCCS	[M-2H]-	189.092	30932474
DeepCCS	[M+Na]+	164.777	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.1	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Benzylidene-1-heptanol	CCCCC\C(CO)=C\C1=CC=CC=C1	2235.9	Standard polar	33892256
2-Benzylidene-1-heptanol	CCCCC\C(CO)=C\C1=CC=CC=C1	1691.5	Standard non polar	33892256
2-Benzylidene-1-heptanol	CCCCC\C(CO)=C\C1=CC=CC=C1	1647.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Benzylidene-1-heptanol,1TMS,isomer #1	CCCCC/C(=C/C1=CC=CC=C1)CO[Si](C)(C)C	1801.3	Semi standard non polar	33892256
2-Benzylidene-1-heptanol,1TBDMS,isomer #1	CCCCC/C(=C/C1=CC=CC=C1)CO[Si](C)(C)C(C)(C)C	2025.9	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 - 2-Benzylidene-1-heptanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9800000000-39c22485f0759841fe2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzylidene-1-heptanol GC-MS (1 TMS) - 70eV, Positive	splash10-0pic-9230000000-1565902d1fb7f17e8f48	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzylidene-1-heptanol 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-Benzylidene-1-heptanol 10V, Positive-QTOF	splash10-0a4r-2960000000-5748d117223bd287ba93	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Positive-QTOF	splash10-052u-7910000000-452746094af9fb064d08	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Positive-QTOF	splash10-052f-9200000000-3658f2428047985a0080	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Negative-QTOF	splash10-0udi-0390000000-44fe74fc19ac0f7c4e0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Negative-QTOF	splash10-0uk9-1950000000-8f23cd43f307455268eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Negative-QTOF	splash10-00dr-8900000000-4835160c0492b35dba7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Positive-QTOF	splash10-0a4i-3890000000-2a5712ea77ed55cd2f58	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Positive-QTOF	splash10-0006-9700000000-82eb507c26121cbcc796	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Positive-QTOF	splash10-00mo-9500000000-b96c769155989e88764f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 10V, Negative-QTOF	splash10-0udr-1890000000-756eb5461592fa7e4dd6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 20V, Negative-QTOF	splash10-0udi-3490000000-8c36b54d6f08625b5cf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzylidene-1-heptanol 40V, Negative-QTOF	splash10-00kf-7900000000-4e9beea3b9bf8f7825f3	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB015024

KNApSAcK ID

Not Available

Chemspider ID

20122674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6076971

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1030791

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-Benzylidene-1-heptanol (HMDB0036170)

MOL for HMDB0036170 (2-Benzylidene-1-heptanol)

3D MOL for HMDB0036170 (2-Benzylidene-1-heptanol)

3D SDF for HMDB0036170 (2-Benzylidene-1-heptanol)

3D-SDF for HMDB0036170 (2-Benzylidene-1-heptanol)

PDB for HMDB0036170 (2-Benzylidene-1-heptanol)

3D PDB for HMDB0036170 (2-Benzylidene-1-heptanol)

SMILES for HMDB0036170 (2-Benzylidene-1-heptanol)

INCHI for HMDB0036170 (2-Benzylidene-1-heptanol)

Structure for HMDB0036170 (2-Benzylidene-1-heptanol)

3D Structure for HMDB0036170 (2-Benzylidene-1-heptanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra