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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:15 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031310
Secondary Accession Numbers
  • HMDB31310
Metabolite Identification
Common NameBenzyl acetate
DescriptionBenzyl acetate, also known as benzyl ethanoate or fema 2135, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl acetate is a sweet, apple, and apricot tasting compound. Benzyl acetate is found, on average, in the highest concentration within sweet basils. Benzyl acetate has also been detected, but not quantified, in several different foods, such as figs, fruits, pomes, tea, and alcoholic beverages. On high concnetrations benzyl acetate is a potentially toxic compound. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water.
Structure
Data?1600185441
Synonyms
ValueSource
Acetic acid, benzyl esterChEBI
Acetic acid, phenylmethyl esterChEBI
Benzyl ethanoateChEBI
Phenylmethyl ethanoateChEBI
Acetate, benzyl esterGenerator
Acetate, phenylmethyl esterGenerator
Benzyl ethanoic acidGenerator
Phenylmethyl ethanoic acidGenerator
Benzyl acetic acidGenerator
(Acetoxymethyl)benzeneHMDB
acetato De benciloHMDB
Acetic acid benzyl esterHMDB, MeSH
Acetic acid phenylmethyl esterHMDB
alpha-AcetoxytolueneHMDB
Benzyl acetate + glycine combinationHMDB
Benzyl ester OF acetic acidHMDB
Benzylester kyseliny octoveHMDB
FEMA 2135HMDB
Nchem.167-comp5HMDB
Phenylmethyl acetateHMDB
Plastolin IHMDB
(14C)Benzyl acetateMeSH, HMDB
Benzyl (1-14C)acetateMeSH, HMDB
Benzyl (2-14C)acetateMeSH, HMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Namebenzyl acetate
Traditional Namebenzyl acetate
CAS Registry Number140-11-4
SMILES
CC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI KeyQUKGYYKBILRGFE-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 Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-51.3 °CNot Available
Boiling Point212.00 to 215.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.1 mg/mL at 25 °CNot Available
LogP1.96Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP2.07ALOGPS
logP1.65ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.03 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.32431661259
DarkChem[M-H]-130.0731661259
DeepCCS[M+H]+128.57830932474
DeepCCS[M-H]-125.24530932474
DeepCCS[M-2H]-162.26230932474
DeepCCS[M+Na]+137.63830932474
AllCCS[M+H]+130.832859911
AllCCS[M+H-H2O]+126.332859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-134.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzyl acetateCC(=O)OCC1=CC=CC=C11820.1Standard polar33892256
Benzyl acetateCC(=O)OCC1=CC=CC=C11152.2Standard non polar33892256
Benzyl acetateCC(=O)OCC1=CC=CC=C11210.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-052f-9500000000-cff0c394a1b0b3cc92072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-052f-9500000000-841f27b9e65e2ce89c1a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-052f-9400000000-623c61f61fdb6da2b8d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-0006-9200000000-25dd8e6faa7ec0169f6b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-052f-9500000000-cff0c394a1b0b3cc92072018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-052f-9500000000-841f27b9e65e2ce89c1a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-052f-9400000000-623c61f61fdb6da2b8d52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzyl acetate EI-B (Non-derivatized)splash10-0006-9200000000-25dd8e6faa7ec0169f6b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-17b9d18d5fb4783325ba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9400000000-2a4e82268df5cfb3e4792014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate LC-ESI-QFT , positive-QTOFsplash10-000i-9700000000-abe92e96f1d84e65be702020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate LC-ESI-QTOF 35V, positive-QTOFsplash10-000i-9000000000-c754ef385d6b93795a902020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate LC-ESI-QFT , negative-QTOFsplash10-0a4i-0900000000-75c07172980b788be9a72020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate LC-ESI-QTOF 35V, negative-QTOFsplash10-0a4r-4900000000-530ce1ca47f4b6dd88eb2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate 40V, Negative-QTOFsplash10-0006-9200000000-40a46bd1fe10e848be932021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate 20V, Negative-QTOFsplash10-0002-3900000000-f95214ead4fcf995cc2f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate 10V, Negative-QTOFsplash10-0002-3900000000-fcba2e2d8766512672222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate 35V, Positive-QTOFsplash10-000i-9000000000-e01217d3d96977aead452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzyl acetate 35V, Negative-QTOFsplash10-0a4r-4900000000-a5cc39c53acb1a2179412021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 10V, Positive-QTOFsplash10-0udi-0900000000-035e3c3e1d8e79d12dd52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 20V, Positive-QTOFsplash10-0zfr-1900000000-20dbebba6e1a1e7b6b1b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 40V, Positive-QTOFsplash10-0fr6-9200000000-12ccb23d1b98b40680b92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 10V, Negative-QTOFsplash10-0002-2900000000-498c774b4001661ce18f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 20V, Negative-QTOFsplash10-0002-3900000000-3edd7ab114803f4c05f72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 40V, Negative-QTOFsplash10-002f-9200000000-9da2fbbe84ceded6d9712015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 10V, Negative-QTOFsplash10-0a6r-4900000000-72df46e2c6c70289affb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 20V, Negative-QTOFsplash10-056r-9700000000-fe550ab4d8eed595fcca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 40V, Negative-QTOFsplash10-004i-9000000000-2e2f653a7e5f9110776f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 10V, Positive-QTOFsplash10-0006-9000000000-6d5d1d348079810363172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 20V, Positive-QTOFsplash10-0006-9000000000-420694b18a259683f9c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzyl acetate 40V, Positive-QTOFsplash10-00kf-9000000000-61af7471e21d1a9ee8682021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003367
KNApSAcK IDC00035535
Chemspider ID13850405
KEGG Compound IDC15513
BioCyc IDCPD-6501
BiGG IDNot Available
Wikipedia LinkBenzyl acetate
METLIN IDNot Available
PubChem Compound8785
PDB IDJ0Z
ChEBI ID52051
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001612
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .