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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:32:49 UTC
Update Date2018-05-20 00:16:23 UTC
HMDB IDHMDB0029817
Secondary Accession Numbers
  • HMDB29817
Metabolite Identification
Common NameEthyl salicylate
DescriptionEthyl salicylate is found in alcoholic beverages. Ethyl salicylate is present in feijoa fruit, raspberry, tomato, various spirits, red wine, mountain papaya and cape gooseberry. Ethyl salicylate is a flavouring agent
Structure
Thumb
Synonyms
ValueSource
2-Hydroxybenzoic acid ethyl esterHMDB
2-Hydroxyethylbenzoic acidHMDB
Benzoic acid, 2-hydroxy-, ethyl esterHMDB
Benzoic acid, hydroxy-, ethyl esterHMDB
Ethyl 2-hydroxybenzoateHMDB
Ethyl hydroxybenzoateHMDB
Ethyl O-hydroxybenzoateHMDB
Ethyl salicyclateHMDB
FEMA 2458HMDB
MesotolHMDB
Methyl 2-hydroxybenzoateHMDB
Methyl salicylateHMDB
O-(Ethoxycarbonyl)phenolHMDB
Sal etherHMDB
Sal ethylHMDB
Salicyclic acid, ethyl esterHMDB
Salicylic acid, ethyl esterHMDB
Salicylic etherHMDB
Salicylic ethyl esterHMDB
SalotanHMDB
SalstanHMDB
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Nameethyl 2-hydroxybenzoate
Traditional Nameethyl salicylate
CAS Registry Number118-61-6
SMILES
CCOC(=O)C1=C(O)C=CC=C1
InChI Identifier
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
InChI KeyGYCKQBWUSACYIF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parento-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • O-hydroxybenzoic acid ester
  • Salicylic acid or derivatives
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point1.3 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.95Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.07 g/LALOGPS
logP2.76ALOGPS
logP2.68ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.81 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-f5eb6e8bd07e0d734060View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xu-8900000000-86cbf27957a874eacf48View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-6900000000-8e32263351a87a3cac48View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-5900000000-f5eb6e8bd07e0d734060View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xu-8900000000-86cbf27957a874eacf48View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-6900000000-8e32263351a87a3cac48View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-76416e68288f87d1b2fbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0006-3910000000-3ab2317224cf5004c30dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-c9c4fa6ec7edfa49b61dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-1900000000-ab4e08dfd3db7c5f59f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9300000000-2532177974c69b27ce91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-040861e4eb1b3cfbb0aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-5900000000-b6232bbfa2f557c2f19eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-9c55ed111643f19b1e96View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-6900000000-fbc256a2ef3e0b3ff3bbView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001028
KNApSAcK IDNot Available
Chemspider ID21105897
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl salicylate
METLIN IDNot Available
PubChem Compound8365
PDB IDNot Available
ChEBI IDNot Available
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.. .