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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:57:31 UTC
Update Date2022-03-07 02:54:19 UTC
HMDB IDHMDB0035019
Secondary Accession Numbers
  • HMDB35019
Metabolite Identification
Common 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.
Structure
Data?1563862652
Synonyms
ValueSource
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
Chemical FormulaC15H14O3
Average Molecular Weight242.2699
Monoisotopic Molecular Weight242.094294314
IUPAC Name2-phenylethyl 2-hydroxybenzoate
Traditional Name2-phenylethyl 2-hydroxybenzoate
CAS Registry Number87-22-9
SMILES
OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point44 °CNot Available
Boiling Point370.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.86 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.503 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.11831661259
DarkChem[M-H]-153.65331661259
DeepCCS[M+H]+154.67730932474
DeepCCS[M-H]-152.31930932474
DeepCCS[M-2H]-185.48630932474
DeepCCS[M+Na]+160.77130932474
AllCCS[M+H]+155.532859911
AllCCS[M+H-H2O]+151.532859911
AllCCS[M+NH4]+159.132859911
AllCCS[M+Na]+160.232859911
AllCCS[M-H]-158.732859911
AllCCS[M+Na-2H]-158.332859911
AllCCS[M+HCOO]-158.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenethyl salicylateOC1=CC=CC=C1C(=O)OCCC1=CC=CC=C12710.4Standard polar33892256
Phenethyl salicylateOC1=CC=CC=C1C(=O)OCCC1=CC=CC=C11835.2Standard non polar33892256
Phenethyl salicylateOC1=CC=CC=C1C(=O)OCCC1=CC=CC=C11965.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenethyl salicylate,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C12127.6Semi standard non polar33892256
Phenethyl salicylate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C12356.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenethyl salicylate EI-B (Non-derivatized)splash10-0pb9-4900000000-eadf56160c35c6a081452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenethyl salicylate EI-B (Non-derivatized)splash10-0pb9-4900000000-eadf56160c35c6a081452018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenethyl salicylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-9800000000-0b5d8d67af066ea2e1222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenethyl salicylate GC-MS (1 TMS) - 70eV, Positivesplash10-006x-6910000000-4bdd52caaa0f0c98d9d32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenethyl salicylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Positive-QTOFsplash10-0006-2790000000-f4fbc51d2dc9882e14a32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Positive-QTOFsplash10-0ab9-1910000000-b31fe3de463774a722c32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Positive-QTOFsplash10-0zml-9400000000-e26ad11211886e5af1b82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Negative-QTOFsplash10-0006-2490000000-e7e3058b1ae4b2011c382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Negative-QTOFsplash10-000f-7920000000-f3e1039822d88268968a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Negative-QTOFsplash10-0006-9100000000-4871ec2254f772cb2efd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Positive-QTOFsplash10-05fu-0930000000-cd71f88f641fc1c95e642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Positive-QTOFsplash10-00di-1900000000-20af31d78f8a255951892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Positive-QTOFsplash10-0adl-9600000000-d30f53767c5ecd38602a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 10V, Negative-QTOFsplash10-0006-2490000000-cb0971c7afa768eb369a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 20V, Negative-QTOFsplash10-0006-9100000000-c0d60c40b32c10b0113a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl salicylate 40V, Negative-QTOFsplash10-0006-9000000000-7afe10b3b8c95d0d44342021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013624
KNApSAcK IDC00053674
Chemspider ID56124
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62332
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .