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Showing metabocard for Benzyl propionate (HMDB0030063)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:30 UTC
Update Date2023-02-21 17:19:28 UTC
HMDB IDHMDB0030063
Secondary Accession Numbers
  • HMDB30063
Metabolite Identification
Common NameBenzyl propionate
DescriptionBenzyl propionate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl propionate is a sweet, apple, and balsam tasting compound. Benzyl propionate has been detected, but not quantified in, muskmelons (Cucumis melo). This could make benzyl propionate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl propionate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030063 (Benzyl propionate)

  Mrv0541 02241214372D          

 12 12  0  0  0  0            999 V2000
    0.4121   -0.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030063 (Benzyl propionate)

HMDB0030063
     RDKit          3D
Benzyl propionate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0145    0.3115    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.1330   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    0.2020    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -0.1023    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.3190   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.2155   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.6554   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.9839    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.4364    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    0.4487    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    0.7880   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.2425   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.1087   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348    0.8270    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -0.6759    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    1.6210   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.8998    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.4761   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.1723   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6806    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.7014    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    0.8713    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    1.4870   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.4784   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0030063 (Benzyl propionate)

  Mrv0541 02241214372D          

 12 12  0  0  0  0            999 V2000
    0.4121   -0.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030063

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
VHOMAPWVLKRQAZ-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.004460994995306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl propanoate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.3475573059999997

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041605583811784

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030063 (Benzyl propionate)

HMDB0030063
     RDKit          3D
Benzyl propionate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0145    0.3115    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    1.1330   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023    0.2020    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984   -0.1023    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -0.3190   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.2155   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.6554   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -0.9839    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422   -0.4364    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    0.4487    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    0.7880   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.2425   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206    0.1087   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348    0.8270    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -0.6759    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    1.6210   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.8998    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.4761   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.1723   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.6806    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.7014    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4433    0.8713    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674    1.4870   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    0.4784   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0030063 (Benzyl propionate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.769  -0.846   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.615  -0.076   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615   1.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001   2.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   4.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   4.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.615   4.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   2.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001  -4.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -3.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.769  -2.386   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.769  -3.310   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
CONECT    9   10                                                            
CONECT   10    9   11                                                       
CONECT   11    1   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0030063 (Benzyl propionate)

COMPND    HMDB0030063
HETATM    1  C1  UNL     1       4.015   0.312   0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.736   1.133  -0.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.602   0.202   0.036  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.198  -0.102   1.171  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.005  -0.319  -1.081  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.085  -1.215  -1.046  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.278  -0.655  -0.380  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.618  -0.984   0.915  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.742  -0.436   1.506  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.566   0.449   0.845  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.243   0.788  -0.447  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.122   0.242  -1.036  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.421   0.109  -0.922  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.735   0.827   0.748  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.802  -0.676   0.542  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.720   1.621  -1.088  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.647   1.900   0.725  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.314  -1.476  -2.114  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.224  -2.172  -0.554  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.014  -1.681   1.501  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.991  -0.701   2.509  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.443   0.871   1.317  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.867   1.487  -1.010  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.821   0.478  -2.060  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   18   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0030063 (Benzyl propionate)

CCC(=O)OCC1=CC=CC=C1
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INCHI for HMDB0030063 (Benzyl propionate)

InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzyl propionic acidGenerator
Benzyl N-propionateHMDB
Benzyl propanoateHMDB
Benzyl propionate (natrual)HMDB
Enzyl N-propionateHMDB
FEMA 2150HMDB
Phenylmethyl propanoateHMDB
Phenylmethyl propionateHMDB
Propanoic acid, phenylmethyl esterHMDB
Propionic acid, benzyl esterHMDB
Propionic acid, benzyl ester (6ci,7ci,8ci)HMDB
Benzyl propanoic acidGenerator
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namebenzyl propanoate
Traditional Namebenzyl propionate
CAS Registry Number122-63-4
SMILES
CCC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyVHOMAPWVLKRQAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point220.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.570The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001371
KNApSAcK IDC00034453
Chemspider ID28960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31219
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001772
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .