3-ACETYLMERCAPTOHEXYL ACETATE (CHEM004601)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:31 UTC
Update Date2016-11-09 01:09:23 UTC
Accession NumberCHEM004601
Identification
Common Name3-ACETYLMERCAPTOHEXYL ACETATE
ClassSmall Molecule
DescriptionS-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is found in fruits. S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is isolated from yellow passion fruit (Passiflora edulis). S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate is a flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioic acidGenerator
3-Acetylmercaptohexyl acetateHMDB
FEMA 3816HMDB
3-(Acetylsulfanyl)hexyl acetic acidGenerator
3-(Acetylsulphanyl)hexyl acetateGenerator
3-(Acetylsulphanyl)hexyl acetic acidGenerator
3-Acetylmercaptohexyl acetic acidGenerator
Chemical FormulaC10H18O3S
Average Molecular Mass218.313 g/mol
Monoisotopic Mass218.098 g/mol
CAS Registry Number136954-25-1
IUPAC Name3-(acetylsulfanyl)hexyl acetate
Traditional Name3-(acetylsulfanyl)hexyl acetate
SMILESCCCC(CCOC(C)=O)SC(C)=O
InChI IdentifierInChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3
InChI KeyGSJSVAFGVJLTNQ-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Carboxylic acid ester
  • Sulfenyl compound
  • Monocarboxylic acid or derivatives
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP2.69ALOGPS
logP1.66ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.66 m³·mol⁻¹ChemAxon
Polarizability23.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-70cab67e5a2b50a20dddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-1930000000-e94724cfb9cc5b528702Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ap3-9710000000-5d2d1206bbf84a6de3bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014u-9800000000-ff3d7509e07860a42a5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3930000000-697052efaad11ab35de2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9610000000-05837aed53e18d0e2c45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-ed5fe6da39ae2f5f26a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3390000000-a383994cdb7f8c909d80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9400000000-16ad24a400e833812142Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-86e4cb51ecc61a7f5500Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-9440000000-e231b2dae164f83cfd14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zmi-9500000000-115d527e9d835e2f2e2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9000000000-353838768371ae7c0ad6Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037764
FooDB IDFDB016905
Phenol Explorer IDNot Available
KNApSAcK IDC00053951
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2015739
ChEBI IDNot Available
PubChem Compound ID2733977
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.