Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2015-07-20 21:51:59 UTC
Primary IDFDB003210
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-Ethyl thioacetate
DescriptionFlavouring ingredient
CAS Number625-60-5
Structure
Thumb
Synonyms
SynonymSource
1-(Ethylsulphanyl)ethan-1-oneGenerator
Acetic acid, thio-, ethyl esterHMDB
Ethanethioic acid S-ethyl esterHMDB
Ethanethioic acid, ethyl esterHMDB
Ethanethioic acid, S-ethyl esterHMDB
Ethyl ethanethioateHMDB
Ethyl thioacetateHMDB
Ethyl thiolacetateHMDB
FEMA 3282HMDB
S-Ethyl ethanethioateHMDB
S-Ethyl thiolacetateHMDB
Thioacetic acid, ethyl esterHMDB
Thioethyl compoundHMDB
S-Ethyl thioacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility14.6 g/LALOGPS
logP1.14ALOGPS
logP0.93ChemAxon
logS-0.85ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.51 m³·mol⁻¹ChemAxon
Polarizability11.2 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H8OS
IUPAC name1-(ethylsulfanyl)ethan-1-one
InChI IdentifierInChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
InChI KeyAPTGPWJUOYMUCE-UHFFFAOYSA-N
Isomeric SMILESCCSC(C)=O
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
Classification
Description belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
Alternative Parents
Substituents
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 46.12%; H 7.74%; O 15.36%; S 30.78%DFC
Melting PointNot Available
Boiling PointBp 116-117°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.98DFC
Refractive Indexn21D 1.4583DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ed6927b9e2dbf4a5f682View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-ed6927b9e2dbf4a5f682View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-e0fa87fab76b010a5bd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-9500000000-88c4267b6156fe1f55f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvr-9300000000-73cdaf3991e6667a5024View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-7de551afa3f5f64b827dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ik9-9300000000-962e4dbfc18dfce6e0b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9100000000-af7d416c38d06f9e6dd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d9c4251433f4499fa4c4View in MoNA
ChemSpider ID55117
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61171
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31190
CRC / DFC (Dictionary of Food Compounds) IDCTB66-Z:CTB69-C
EAFUS ID1310
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028461
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
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  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