Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2015-07-20 23:01:03 UTC
Primary IDFDB013624
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl salicylate
DescriptionUsed imitation fruit flavours
CAS Number87-22-9
Structure
Thumb
Synonyms
SynonymSource
β-phenylethyl salicylatebiospider
2-Phenylethyl 2-hydroxybenzoatebiospider
2-Phenylethyl salicylatebiospider
AKS-BBB/661biospider
Benzoic acid, 2-hydroxy-, 2-phenylethylbiospider
Benzoic acid, 2-hydroxy-, 2-phenylethyl esterbiospider
Benzyl carbinyl salicylatebiospider
Benzylcarbinyl 2-hydroxybenzoatebiospider
Benzylcarbinyl salicylatebiospider
beta -Phenylethyl salicylateHMDB
Beta-phenylethyl salicylatebiospider
FEMA 2868db_source
Phenethyl salicylatedb_source
Phenylethyl salicyaltebiospider
Phenylethyl salicylatebiospider
Salicylic acid, phenethyl esterbiospider
Salicylic acid, phenethyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP3.95ALOGPS
logP4.34ChemAxon
logS-3.5ALOGPS
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 Count5ChemAxon
Refractivity69.43 m³·mol⁻¹ChemAxon
Polarizability26.1 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H14O3
IUPAC name2-phenylethyl 2-hydroxybenzoate
InChI IdentifierInChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
InChI KeyInChIKey=YNMSDIQQNIRGDP-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1
Average Molecular Weight242
Monoisotopic Molecular Weight242
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.36%; H 5.82%; O 19.81%DFC
Melting PointMp 44°DFC
Boiling PointBp 370°DFC
Experimental Water SolubilityNot Available
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)splash10-0pb9-4900000000-eadf56160c35c6a08145View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-9800000000-0b5d8d67af066ea2e122View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-6910000000-4bdd52caaa0f0c98d9d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2790000000-f4fbc51d2dc9882e14a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1910000000-b31fe3de463774a722c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zml-9400000000-e26ad11211886e5af1b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2490000000-e7e3058b1ae4b2011c38View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-7920000000-f3e1039822d88268968aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-4871ec2254f772cb2efdView in MoNA
ChemSpider ID56124
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62332
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35019
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP69-Z
EAFUS ID2974
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010131
SuperScent ID62332
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
carnation
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic
  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.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference