Record Information
Version1.0
Creation date2010-04-08 22:04:48 UTC
Update date2015-07-20 21:37:07 UTC
Primary IDFDB001028
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl salicylate
DescriptionPresent in feijoa fruit, raspberry, tomato, various spirits, red wine, mountain papaya and cape gooseberry. Flavouring agent
CAS Number118-61-6
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxybenzoic acid ethyl esterbiospider
2-Hydroxyethylbenzoic acidbiospider
Benzoic acid, 2-hydroxy-, ethyl esterbiospider
Benzoic acid, hydroxy-, ethyl esterbiospider
Ethyl 2-hydroxybenzoatedb_source
Ethyl hydroxybenzoatebiospider
Ethyl o-hydroxybenzoatebiospider
Ethyl salicyclatebiospider
Ethyl salicylatedb_source
FEMA 2458db_source
Mesotoldb_source
Methyl salicylateHMDB
O-(ethoxycarbonyl)phenolbiospider
Sal etherbiospider
Sal ethyldb_source
Salicyclic acid, ethyl esterbiospider
Salicylic acid, ethyl esterbiospider
Salicylic etherbiospider
Salicylic ethyl esterbiospider
Salotanbiospider
Salstandb_source
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
Chemical FormulaC9H10O3
IUPAC nameethyl 2-hydroxybenzoate
InChI IdentifierInChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
InChI KeyInChIKey=GYCKQBWUSACYIF-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=C(O)C=CC=C1
Average Molecular Weight166
Monoisotopic Molecular Weight166
Classification
DescriptionThis compound belongs to the class of chemical entities known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 65.05%; H 6.07%; O 28.88%DFC
Melting PointMp 1.3°DFC
Boiling PointBp 231-235°DFC
Experimental Water SolubilityNot Available
Experimental logP2.95KORENMAN,YI & DANILOV,VN (1990)
Experimental pKapKa1 9.92 (25°, 0.1M KCl)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
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
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
ChemSpider ID21105897
ChEMBL IDCHEMBL2251610
KEGG Compound IDNot Available
Pubchem Compound ID8365
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29817
CRC / DFC (Dictionary of Food Compounds) IDBLP36-T:BQN47-W
EAFUS ID1308
Dr. Duke IDETHYL-SALICYLATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID118-61-6
GoodScent IDrw1001561
SuperScent ID8365
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
analgesic35480 An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.DUKE
anti myalgicDUKE
anti rheumatalgic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
wintergreen
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).