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Showing Compound Phenethyl salicylate (FDB013624)

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
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Phenethyl salicylic acidGenerator
2-Phenylethyl 2-hydroxybenzoateHMDB
2-Phenylethyl salicylateHMDB
AKS-bbb/661HMDB
Benzoic acid, 2-hydroxy-, 2-phenylethylHMDB
Benzoic acid, 2-hydroxy-, 2-phenylethyl esterHMDB
Benzyl carbinyl salicylateHMDB
Benzylcarbinyl 2-hydroxybenzoateHMDB
Benzylcarbinyl salicylateHMDB
beta -Phenylethyl salicylateHMDB
beta-Phenylethyl salicylateHMDB
FEMA 2868HMDB
Phenylethyl salicyalteHMDB
Phenylethyl salicylateHMDB
Salicylic acid, phenethyl esterHMDB
Salicylic acid, phenethyl ester (8ci)HMDB
2-Phenylethyl 2-hydroxybenzoic acidGenerator
Phenethyl salicylateMeSH
β-phenylethyl salicylatebiospider
AKS-BBB/661biospider
Beta-phenylethyl salicylatebiospider
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
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 - 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
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
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