Record Information
Version1.0
Creation date2010-04-08 22:08:13 UTC
Update date2015-07-20 22:25:16 UTC
Primary IDFDB008716
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenyl salicylate
DescriptionUsed as a food additive [EAFUS]
CAS Number118-55-8
Structure
Thumb
Synonyms
SynonymSource
2-Hydroxy-benzoate phenyl esterGenerator
2-Hydroxy-benzoic acid phenyl esterbiospider
2-Hydroxybenzoic acid phenyl esterbiospider
2-Hydroxybenzoic acid, phenyl esterbiospider
2-Phenoxycarbonylphenolbiospider
Benzoic acid, 2-hydroxy-, phenyl esterbiospider
Fenylester kyseliny salicylovebiospider
Musolbiospider
Phenol salicylatebiospider
Phenol salicylic acidGenerator
Phenyl 2-hydroxybenzoatedb_source
Phenyl salicylatedb_source
Phenyl-2-hydroxybenzoatebiospider
Phenyl-2-hydroxybenzoic acidGenerator
Salicylate phenyl esterGenerator
Salicylic acid phenyl esterChEBI
Salicylic acid, phenyl esterbiospider
Saloldb_source
Salphenylbiospider
Seesorb 201biospider
Seesorb K 201biospider
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP3.58ALOGPS
logP3.98ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.84 m³·mol⁻¹ChemAxon
Polarizability21.96 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H10O3
IUPAC namephenyl 2-hydroxybenzoate
InChI IdentifierInChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
InChI KeyInChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC=C1C(=O)OC1=CC=CC=C1
Average Molecular Weight214
Monoisotopic Molecular Weight214
Classification
DescriptionThis compound belongs to the class of chemical entities known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassDepsides and depsidones
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • O-hydroxybenzoic acid ester
  • Benzoate ester
  • Salicylic acid or derivatives
  • Phenol ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.89%; H 4.70%; O 22.41%DFC
Melting PointMp 43°DFC
Boiling PointBp12 173°DFC
Experimental Water Solubility0.15 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
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-4900000000-fcc0d5e766dfb52cf2d9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9600000000-6e2ea24d5a7e7f20d7f9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fdo-6900000000-cc00b25f130b78905e8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-99da4cb99d88023844adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-2950000000-37c2025a458ede4ba4d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-9300000000-c7779524725bb16e6bb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1090000000-e53ec6eaf869f0bc1d30View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-3190000000-157a064fd6d6fdb02accView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-6dc8ce8b6b3c630a3003View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-4910000000-5d4e08b10364ff3dc525View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID8058
ChEMBL IDCHEMBL1339216
KEGG Compound IDC14163
Pubchem Compound ID8361
Pubchem Substance IDNot Available
ChEBI ID413346
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32018
CRC / DFC (Dictionary of Food Compounds) IDBLP36-T:DSV83-C
EAFUS ID3032
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1040381
SuperScent IDNot Available
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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