Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:29 UTC
Update Date2019-01-11 19:47:38 UTC
HMDB IDHMDB0033967
Secondary Accession Numbers
  • HMDB33967
Metabolite Identification
Common NameEthyl benzoate
DescriptionEthyl benzoate is found in alcoholic beverages. Ethyl benzoate is found in various fruits, e.g. apple, banana, sweet cherry. Also present in milk, butter, wines, black tea, bourbon vanilla and fruit brandies. Ethyl benzoate is a flavouring agent As with many volatile esters, ethyl benzoate has a pleasant odor. It is a component of some artificial fruit flavors. Ethyl benzoate is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents.
Structure
Data?1547236058
Synonyms
ValueSource
2,4-Dihydroxy-6-methylbenzoateHMDB
2,4-Dihydroxy-6-methylbenzoic acidHMDB
2-Methoxy-1-phenyl-ethanoneHMDB
4,6-Dihydroxy-O-toluic acidHMDB
Benzoic acid, C12-13-alkyl estersHMDB
Benzoic acid, C14-15-alkyl estersHMDB
Benzoic acid, C9-11-alkyl estersHMDB
Benzoic acid, ethyl esterHMDB
Benzoic acid,ethyl esterHMDB
Benzoic etherHMDB
Benzoyl ethyl etherHMDB
Ethyl benzenecarboxylateHMDB
Ethylester kyseliny benzooveHMDB
FEMA 2422HMDB
O-Orsellinic acidHMDB
OrsellinateHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Nameethyl benzoate
Traditional Nameethyl benzoate
CAS Registry Number93-89-0
SMILES
CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyMTZQAGJQAFMTAQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzylether
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-34 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.72 mg/mL at 25 °CNot Available
LogP2.64Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.83 g/LALOGPS
logP2.39ALOGPS
logP2.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.83 m³·mol⁻¹ChemAxon
Polarizability16.22 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-2900000000-37faa5967536e1c37df1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-5900000000-c9d5dba851f474dd9456View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-240d67885345369282f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-5b05b2c2170f6252ca9aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-4dfdb3091a0b0e276d97View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0ab9-2900000000-642cce491cf1fc2d7784View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-7900000000-da9006b983d81f077196View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-8900000000-44a1b5b320f6a221cb8aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-f9719df41d062495f650View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-2900000000-37faa5967536e1c37df1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-5900000000-c9d5dba851f474dd9456View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-240d67885345369282f3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-5b05b2c2170f6252ca9aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-4dfdb3091a0b0e276d97View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0ab9-2900000000-642cce491cf1fc2d7784View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-7900000000-da9006b983d81f077196View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-8900000000-44a1b5b320f6a221cb8aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-f9719df41d062495f650View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-5e6280da53233e98e415View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-86368d5a557887feaf32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-1900000000-b8ded68691c400a7c3acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8900000000-58fb24e660c8d2bff189View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-ddca82f0ff01b64c98d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f92-3900000000-dab9271d0d827cbe329cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-36b3029eb6eec5567af5View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-4900000000-b14d01178eaee5ec18d3View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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
FoodDB IDFDB012197
KNApSAcK IDNot Available
Chemspider ID6897
KEGG Compound IDC01839
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl benzoate
METLIN IDNot Available
PubChem Compound7165
PDB IDNot Available
ChEBI ID32807
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.. .