Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2020-09-17 15:30:03 UTC
Primary IDFDB003367
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzyl acetate
DescriptionBenzyl acetate, also known as benzyl ethanoate, is an organic ester formed from the condensation of benzyl alcohol and acetic acid. Benzyl acetate is a neutral compound with a sweet jasmine-like aroma and a sweet, apple, and apricot taste. Benzyl acetate is found in highest concentration in sweet basils and is detected in figs, fruits, pomes, tea, and alcoholic beverages making benzyl acetate a potential biomarker for the consumption of these foods. Benzyl acetate is used as a flavoring agent to impart jasmine or apple flavors to various cosmetics and personal care products like lotions, hair creams (https://doi.org/10.1016/B978-0-443-06241-4.00013-8).
CAS Number140-11-4
Structure
Thumb
Synonyms
Predicted 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
Chemical FormulaC9H10O2
IUPAC namebenzyl acetate
InChI IdentifierInChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI KeyQUKGYYKBILRGFE-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC1=CC=CC=C1
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
Classification
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052f-9400000000-2a4e82268df5cfb3e4792014-09-20View Spectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9500000000-cff0c394a1b0b3cc9207Spectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9500000000-841f27b9e65e2ce89c1aSpectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-623c61f61fdb6da2b8d5Spectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-25dd8e6faa7ec0169f6bSpectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9500000000-cff0c394a1b0b3cc9207Spectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9500000000-841f27b9e65e2ce89c1aSpectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-623c61f61fdb6da2b8d5Spectrum
GC-MSBenzyl acetate, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-25dd8e6faa7ec0169f6bSpectrum
Predicted GC-MSBenzyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-17b9d18d5fb4783325baSpectrum
Predicted GC-MSBenzyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-000i-9700000000-abe92e96f1d84e65be702020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, positivesplash10-000i-9000000000-c754ef385d6b93795a902020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0a4i-0900000000-75c07172980b788be9a72020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-0a4r-4900000000-530ce1ca47f4b6dd88eb2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-40a46bd1fe10e848be932021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-f95214ead4fcf995cc2f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-fcba2e2d8766512672222021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-000i-9000000000-e01217d3d96977aead452021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0a4r-4900000000-a5cc39c53acb1a2179412021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-035e3c3e1d8e79d12dd52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-1900000000-20dbebba6e1a1e7b6b1b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9200000000-12ccb23d1b98b40680b92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-498c774b4001661ce18f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-3edd7ab114803f4c05f72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-9da2fbbe84ceded6d9712015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-4900000000-72df46e2c6c70289affb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-9700000000-fe550ab4d8eed595fcca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-2e2f653a7e5f9110776f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-6d5d1d348079810363172021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-420694b18a259683f9c82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-61af7471e21d1a9ee8682021-09-23View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
ChemSpider ID13850405
ChEMBL IDCHEMBL1233714
KEGG Compound IDC15513
Pubchem Compound ID8785
Pubchem Substance IDNot Available
ChEBI ID52051
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31310
CRC / DFC (Dictionary of Food Compounds) IDCWL26-G:CWL26-G
EAFUS ID310
Dr. Duke IDBENZYL-ACETATE
BIGG IDNot Available
KNApSAcK IDC00035535
HET IDJ0Z
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID140-11-4
GoodScent IDrw1001611
SuperScent ID8785
Wikipedia IDBenzyl_acetate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
AppleExpected but not quantifiedNot AvailableDUKE
Black teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
Breakfast cerealExpected but not quantifiedNot AvailableDFC CODES
Ceylon cinnamonExpected but not quantifiedNot AvailableDUKE
ClovesExpected but not quantifiedNot AvailableDUKE
FigExpected but not quantifiedNot AvailableDUKE
Green teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
Herbal teaExpected but not quantifiedNot AvailableDUKE, DFC CODES
MuskmelonExpected but not quantifiedNot AvailableDUKE
PeachExpected but not quantifiedNot AvailableDUKE
Showing 1 to 10 of 12 entries
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).