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Showing metabocard for 1-Phenylethyl acetate (HMDB0032620)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2023-02-21 17:22:31 UTC
HMDB IDHMDB0032620
Secondary Accession Numbers
  • HMDB32620
Metabolite Identification
Common Name1-Phenylethyl acetate
Description1-Phenylethyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl acetate is a gardenia, green, and leafy tasting compound. 1-Phenylethyl acetate is found, on average, in the highest concentration within cloves (Syzygium aromaticum). 1-Phenylethyl acetate has also been detected, but not quantified in, pears (Pyrus communis). This could make 1-phenylethyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenylethyl acetate.
Structure
Data?1677000151
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032620 (1-Phenylethyl acetate)

  Mrv0541 02241219362D          

 12 12  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for HMDB0032620 (1-Phenylethyl acetate)

HMDB0032620
     RDKit          3D
1-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7169    1.1785    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.5436   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.5599   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -0.0937    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6842   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.1814   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -0.1522   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    0.1711   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.6724   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    0.8577    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    0.5312    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.0294    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.2781   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.9820   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.7927    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.5670   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.6629   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.4852   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.4347    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.0374   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.9166   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.2508    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    0.6860    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2258    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  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
  5 16  1  0
  6 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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3D SDF for HMDB0032620 (1-Phenylethyl acetate)

  Mrv0541 02241219362D          

 12 12  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032620

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(C)=O)C1=CC=CC=C1

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

> <INCHI_KEY>
QUMXDOLUJCHOAY-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.89534036519124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylethyl acetate

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.0635964836666667

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013955527603001

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.444199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylphenylcarbinyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032620 (1-Phenylethyl acetate)

HMDB0032620
     RDKit          3D
1-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7169    1.1785    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.5436   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.5599   -1.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -0.0937    0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -0.6842   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -2.1814   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562   -0.1522   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    0.1711   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    0.6724   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    0.8577    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    0.5312    1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    0.0294    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    2.2781   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.9820   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.7927    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -0.5670   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.6629   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -2.4852   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.4347    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.0374   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.9166   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.2508    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    0.6860    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.2258    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  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
  5 16  1  0
  6 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 HMDB0032620 (1-Phenylethyl acetate)

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       5.335   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032620 (1-Phenylethyl acetate)

COMPND    HMDB0032620
HETATM    1  C1  UNL     1       3.717   1.178   0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.524   0.544  -0.620  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.360   0.560  -1.865  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.541  -0.094   0.131  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.426  -0.684  -0.509  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.500  -2.181  -0.228  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.856  -0.152  -0.002  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.823   0.171  -0.931  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.047   0.672  -0.561  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.316   0.858   0.783  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.343   0.531   1.704  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.117   0.029   1.335  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.545   2.278  -0.022  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.640   0.982  -0.555  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.864   0.793   1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.459  -0.567  -1.600  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.213  -2.663  -0.938  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.536  -2.485  -0.512  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.252  -2.435   0.805  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.645   0.037  -2.010  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.785   0.917  -1.315  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.283   1.251   1.030  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.579   0.686   2.758  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.356  -0.226   2.058  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   16
CONECT    6   17   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 HMDB0032620 (1-Phenylethyl acetate)

CC(OC(C)=O)C1=CC=CC=C1
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INCHI for HMDB0032620 (1-Phenylethyl acetate)

InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-phenylethyl acetate
Traditional Namemethylphenylcarbinyl acetate
CAS Registry Number93-92-5
SMILES
CC(OC(C)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyQUMXDOLUJCHOAY-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 application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point94.00 to 95.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility481.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.351 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010563
KNApSAcK IDNot Available
Chemspider ID56133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62341
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011092
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.. .