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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:59:06 UTC

Update Date

2023-02-21 17:28:38 UTC

HMDB ID

HMDB0041316

Secondary Accession Numbers

HMDB41316

Metabolite Identification

Common Name

Cinnamyl butyrate

Description

Cinnamyl butyrate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl butyrate is a balsamic, cinnamyl, and cognac tasting compound. Cinnamyl butyrate has been detected, but not quantified in, pomes. This could make cinnamyl butyrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnamyl butyrate.

Structure

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

HMDB0041316
     RDKit          3D
Cinnamyl butyrate
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1007   -0.6329    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    0.2721   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.0508   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.1653    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.0764    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.6454    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.2615    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -1.0060   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.9908   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -0.3057    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.0650   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    0.6291   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.8706    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.4976    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.0786    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057   -0.6809    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.2319    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -1.6583    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0097   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -0.3159   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.6026    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.7822   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.9473    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    0.4323    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.6309   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.6159   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.1032   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    0.9232   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    1.3219    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.6724    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.4036    2.1458 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  2  0
  4  6  1  0
  6  7  1  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
 13 14  1  0
 14 15  2  0
 15 10  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
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061312342D          

 15 15  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041316

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6-

> <INCHI_KEY>
YZYPQKZWNXANRB-POHAHGRESA-N

> <FORMULA>
C13H16O2

> <MOLECULAR_WEIGHT>
204.2649

> <EXACT_MASS>
204.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.503390211493482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl butanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.4020416443333326

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043257785012547

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.571900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041316
     RDKit          3D
Cinnamyl butyrate
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1007   -0.6329    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    0.2721   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.0508   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.1653    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.0764    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.6454    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.2615    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -1.0060   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.9908   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -0.3057    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.0650   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    0.6291   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.8706    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.4976    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.0786    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057   -0.6809    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.2319    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -1.6583    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0097   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -0.3159   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.6026    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.7822   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.9473    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    0.4323    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.6309   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.6159   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.1032   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    0.9232   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    1.3219    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.6724    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.4036    2.1458 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  2  0
  4  6  1  0
  6  7  1  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
 13 14  1  0
 14 15  2  0
 15 10  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
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  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      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6   10   11                                                       
CONECT    7    2   13                                                       
CONECT    8    4   12                                                       
CONECT    9    5   12                                                       
CONECT   10    6   12                                                       
CONECT   11    6   15                                                       
CONECT   12    8    9   10                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0041316
HETATM    1  C1  UNL     1       5.101  -0.633   0.144  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.495   0.272  -0.906  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.330   1.051  -0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.235   0.165   0.106  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.397  -1.076   0.023  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.065   0.645   0.635  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.006  -0.262   1.099  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.461  -1.006  -0.084  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.674  -0.991  -0.518  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.817  -0.306   0.020  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.806   0.065  -0.913  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.975   0.629  -0.510  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.264   0.871   0.824  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.283   0.498   1.709  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.085  -0.079   1.335  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.206  -0.681   0.006  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.893  -0.232   1.150  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.692  -1.658   0.008  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.253   1.010  -1.237  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.225  -0.316  -1.807  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.693   1.603   0.534  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.005   1.782  -1.120  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.496  -0.947   1.797  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.732   0.432   1.534  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.311  -1.631  -0.638  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.837  -1.616  -1.452  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.630  -0.103  -1.978  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.753   0.923  -1.230  1.00  0.00           H  
HETATM   29  H14 UNL     1      -6.199   1.322   1.129  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.473   0.672   2.784  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.400  -0.404   2.146  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   23   24
CONECT    8    9    9   25
CONECT    9   10   26
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   31
END

HMDB0041316
     RDKit          3D
Cinnamyl butyrate
 31 31  0  0  0  0  0  0  0  0999 V2000
    5.1007   -0.6329    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946    0.2721   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.0508   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.1653    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.0764    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.6454    0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -0.2615    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -1.0060   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -0.9908   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174   -0.3057    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.0650   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9755    0.6291   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    0.8706    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834    0.4976    1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -0.0786    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057   -0.6809    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931   -0.2319    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922   -1.6583    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.0097   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2246   -0.3159   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.6026    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.7822   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.9473    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320    0.4323    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.6309   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -1.6159   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.1032   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    0.9232   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    1.3219    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.6724    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -0.4036    2.1458 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  2  0
  4  6  1  0
  6  7  1  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
 13 14  1  0
 14 15  2  0
 15 10  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
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cinnamyl butyric acid	Generator
(2E)-3-Phenyl-2-propenyl butyrate	HMDB
3-Phenyl-2-propen-1-yl butanoate	HMDB
3-Phenyl-2-propen-1-yl butyrate	HMDB
3-Phenyl-2-propenyl butanoate	HMDB
3-Phenylallyl butyrate	HMDB
Butanoic acid, 3-phenyl-2-propen-1-yl ester	HMDB
Butanoic acid, 3-phenyl-2-propenyl ester	HMDB
Butynoic acid, 3-phenyl-2-propenyl ester	HMDB
Butyric acid, cinnamyl ester	HMDB
Cinnamyl butanoate	HMDB
Cinnamyl N-butyrate	HMDB
Phenylpropenyl N-butyrate	HMDB
(2Z)-3-Phenylprop-2-en-1-yl butanoic acid	Generator

Chemical Formula

C₁₃H₁₆O₂

Average Molecular Weight

204.2649

Monoisotopic Molecular Weight

204.115029756

IUPAC Name

(2Z)-3-phenylprop-2-en-1-yl butanoate

Traditional Name

(2Z)-3-phenylprop-2-en-1-yl butanoate

CAS Registry Number

103-61-7

SMILES

CCCC(=O)OC\C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6-

InChI Key

YZYPQKZWNXANRB-POHAHGRESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0041316)
Cell membrane (HMDB: HMDB0041316)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041316)

Source

Exogenous

Food

Food (HMDB: HMDB0041316)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0041316)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041316)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	300.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	22.29 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.660 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.88	ALOGPS
logP	3.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.57 m³·mol⁻¹	ChemAxon
Polarizability	23.5 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]+	147.455	31661259
DarkChem	[M-H]-	148.978	31661259
DeepCCS	[M+H]+	145.353	30932474
DeepCCS	[M-H]-	142.995	30932474
DeepCCS	[M-2H]-	177.464	30932474
DeepCCS	[M+Na]+	152.572	30932474
AllCCS	[M+H]+	146.8	32859911
AllCCS	[M+H-H2O]+	142.9	32859911
AllCCS	[M+NH4]+	150.4	32859911
AllCCS	[M+Na]+	151.5	32859911
AllCCS	[M-H]-	151.4	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinnamyl butyrate	CCCC(=O)OC\C=C/C1=CC=CC=C1	2266.7	Standard polar	33892256
Cinnamyl butyrate	CCCC(=O)OC\C=C/C1=CC=CC=C1	1598.1	Standard non polar	33892256
Cinnamyl butyrate	CCCC(=O)OC\C=C/C1=CC=CC=C1	1659.0	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 - Cinnamyl butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9600000000-66d634d385e532163d61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnamyl butyrate 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 - Cinnamyl butyrate 10V, Positive-QTOF	splash10-0aor-5790000000-55ec2b0ccbed2ef4f68f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 20V, Positive-QTOF	splash10-014i-6900000000-53f7acb8e28f3c663cf8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 40V, Positive-QTOF	splash10-0006-9300000000-f842da73bf5e6fb7c8cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 10V, Negative-QTOF	splash10-0uxr-9380000000-4edd12f20ebef5c798e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 20V, Negative-QTOF	splash10-00kr-9210000000-fd0e667a63d1ef1a6795	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 40V, Negative-QTOF	splash10-014l-9300000000-c492d86c01088cfee89d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 10V, Positive-QTOF	splash10-014i-1900000000-585b9a0c9500341990f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 20V, Positive-QTOF	splash10-014l-7900000000-a95211d7b7c664d7e000	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 40V, Positive-QTOF	splash10-014l-9800000000-4cec7d16f795e4a05206	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 10V, Negative-QTOF	splash10-0fri-7910000000-04de2467a08c13f21939	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 20V, Negative-QTOF	splash10-0gb9-8900000000-087d45579bd0c693b097	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnamyl butyrate 40V, Negative-QTOF	splash10-014i-9100000000-ccf1f6f881e4780a6d7e	2021-09-24	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+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

FDB021235

KNApSAcK ID

Not Available

Chemspider ID

30777556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86306395

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1014111

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 Cinnamyl butyrate (HMDB0041316)

MOL for HMDB0041316 (Cinnamyl butyrate)

3D MOL for HMDB0041316 (Cinnamyl butyrate)

3D SDF for HMDB0041316 (Cinnamyl butyrate)

3D-SDF for HMDB0041316 (Cinnamyl butyrate)

PDB for HMDB0041316 (Cinnamyl butyrate)

3D PDB for HMDB0041316 (Cinnamyl butyrate)

SMILES for HMDB0041316 (Cinnamyl butyrate)

INCHI for HMDB0041316 (Cinnamyl butyrate)

Structure for HMDB0041316 (Cinnamyl butyrate)

3D Structure for HMDB0041316 (Cinnamyl butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra