Record Information
Version1.0
Creation date2010-04-08 22:09:12 UTC
Update date2015-07-20 22:34:02 UTC
Primary IDFDB010585
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethanethiol
DescriptionFood flavouring
CAS Number4410-99-5
Structure
Thumb
Synonyms
SynonymSource
1-Mercapto-2-phenylethaneHMDB
2-Phenylethyl mercaptanHMDB
2-PhenylethylthiolHMDB
b-PhenylethylmercaptanHMDB
BenzeneethanethiolHMDB
Benzeneethanethiol, 9ciHMDB
beta-Phenylethyl mercaptanHMDB
FEMA 3894HMDB
Phenethyl mercaptanHMDB
Phenylethyl mercaptanHMDB
β-phenylethyl mercaptanbiospider
Benzeneethanethiol, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP2.74ALOGPS
logP2.75ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.66 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10S
IUPAC name2-phenylethane-1-thiol
InChI IdentifierInChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChI KeyZMRFRBHYXOQLDK-UHFFFAOYSA-N
Isomeric SMILESSCCC1=CC=CC=C1
Average Molecular Weight138.23
Monoisotopic Molecular Weight138.05032101
Classification
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.51%; H 7.29%; S 23.20%DFC
Melting PointNot Available
Boiling PointBp23 105°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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-602de16a115e3e5e44beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6bf2ca81bd82c7e8344fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1900000000-3dfd6c319229d63de505View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9400000000-97df5031f95a8b69224fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-c7a86b180f89b793d5e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-8a30f478348c4bb635cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-0c169c7dfa2c23ed5bfcView in MoNA
ChemSpider ID70503
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID78126
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32637
CRC / DFC (Dictionary of Food Compounds) IDFFN31-G:FFN31-G
EAFUS ID3004
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID4410-99-5
GoodScent IDrw1049141
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
rubber
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. 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