Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2018-05-29 01:06:36 UTC
Primary IDFDB013624
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl salicylate
DescriptionPhenethyl salicylate 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. Phenethyl salicylate is a balsamic, carnation, and floral tasting compound. Based on a literature review very few articles have been published on Phenethyl salicylate.
CAS Number87-22-9
Structure
Thumb
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 KeyYNMSDIQQNIRGDP-UHFFFAOYSA-N
Isomeric SMILESOC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1
Average Molecular Weight242.2699
Monoisotopic Molecular Weight242.094294314
Classification
Description 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

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPhenethyl salicylate, non-derivatized, GC-MS Spectrumsplash10-0pb9-4900000000-eadf56160c35c6a08145Spectrum
GC-MSPhenethyl salicylate, non-derivatized, GC-MS Spectrumsplash10-0pb9-4900000000-eadf56160c35c6a08145Spectrum
Predicted GC-MSPhenethyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-9800000000-0b5d8d67af066ea2e122Spectrum
Predicted GC-MSPhenethyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-6910000000-4bdd52caaa0f0c98d9d3Spectrum
Predicted GC-MSPhenethyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2790000000-f4fbc51d2dc9882e14a32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1910000000-b31fe3de463774a722c32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zml-9400000000-e26ad11211886e5af1b82016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2490000000-e7e3058b1ae4b2011c382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-7920000000-f3e1039822d88268968a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-4871ec2254f772cb2efd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fu-0930000000-cd71f88f641fc1c95e642021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-20af31d78f8a255951892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adl-9600000000-d30f53767c5ecd38602a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2490000000-cb0971c7afa768eb369a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9100000000-c0d60c40b32c10b0113a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7afe10b3b8c95d0d44342021-09-22View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference