Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:57:53 UTC
Update Date2022-03-07 02:53:38 UTC
HMDB IDHMDB0033251
Secondary Accession Numbers
  • HMDB33251
Metabolite Identification
Common NamePhenylmethyl benzeneacetate
DescriptionPhenylmethyl benzeneacetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Phenylmethyl benzeneacetate is a sweet, cocoa, and floral tasting compound. Based on a literature review very few articles have been published on Phenylmethyl benzeneacetate.
Structure
Data?1563862376
Synonyms
ValueSource
Phenylmethyl benzeneacetic acidGenerator
Acetic acid, phenyl-, benzyl esterHMDB
Benzeneacetic acid, phenylmethyl esterHMDB
Benzyl alpha-toluateHMDB
Benzyl benzeneacetateHMDB
Benzyl phenylacetateHMDB
Benzylphenyl acetateHMDB
Benzylphenylacetate FCCHMDB
FEMA 2149HMDB
Phenylacetic acid, benzyl esterHMDB
Phenylmethyl benzeneacetate, 9ciHMDB
Benzyl 2-phenylacetic acidGenerator
Chemical FormulaC15H14O2
Average Molecular Weight226.2705
Monoisotopic Molecular Weight226.099379692
IUPAC Namebenzyl 2-phenylacetate
Traditional Namebenzyl 2-phenylacetate
CAS Registry Number102-16-9
SMILES
O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyMIYFJEKZLFWKLZ-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
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point318.00 to 320.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility18.53 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.468 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.72ALOGPS
logP3.48ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.75 m³·mol⁻¹ChemAxon
Polarizability24.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.57931661259
DarkChem[M-H]-151.24131661259
DeepCCS[M+H]+150.76330932474
DeepCCS[M-H]-148.36830932474
DeepCCS[M-2H]-181.50430932474
DeepCCS[M+Na]+156.79330932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.532859911
AllCCS[M+NH4]+155.432859911
AllCCS[M+Na]+156.532859911
AllCCS[M-H]-156.132859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-155.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenylmethyl benzeneacetateO=C(CC1=CC=CC=C1)OCC1=CC=CC=C12618.8Standard polar33892256
Phenylmethyl benzeneacetateO=C(CC1=CC=CC=C1)OCC1=CC=CC=C11764.5Standard non polar33892256
Phenylmethyl benzeneacetateO=C(CC1=CC=CC=C1)OCC1=CC=CC=C11846.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)splash10-0006-9000000000-6831da3ba6ae0b8c0c192017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)splash10-056r-9300000000-7ee5d43898f2268fb6d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)splash10-0006-9000000000-43beb664c9482065b76e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)splash10-0006-9000000000-6831da3ba6ae0b8c0c192018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)splash10-056r-9300000000-7ee5d43898f2268fb6d92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethyl benzeneacetate EI-B (Non-derivatized)splash10-0006-9000000000-43beb664c9482065b76e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethyl benzeneacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-997ce469bfce10b466902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethyl benzeneacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Positive-QTOFsplash10-004i-1490000000-76a343c420e66a1524a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Positive-QTOFsplash10-014l-3920000000-6074d12747e20f6779f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Positive-QTOFsplash10-0006-9300000000-7efbe310ccee73cebcd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Negative-QTOFsplash10-00or-1890000000-ebc5271668b48aa381e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Negative-QTOFsplash10-0170-2920000000-319447e30bd646e7e0ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Negative-QTOFsplash10-016u-8900000000-6a346a05ff9083bf1be72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Positive-QTOFsplash10-004i-1190000000-ea815906b98db796a5262021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Positive-QTOFsplash10-0006-9410000000-f6ee9b7a2fcb720121102021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Positive-QTOFsplash10-0006-9300000000-566bdeb1e392c76701002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 10V, Negative-QTOFsplash10-056r-4940000000-99b5b54e0ddd519a6b162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 20V, Negative-QTOFsplash10-0a6r-7900000000-2d376253f7716f0de4bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethyl benzeneacetate 40V, Negative-QTOFsplash10-004i-9100000000-156e1891722e228472102021-09-24Wishart LabView Spectrum
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 IDFDB011272
KNApSAcK IDNot Available
Chemspider ID54960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60999
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021131
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.. .