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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:45 UTC
Update Date2019-01-11 19:44:40 UTC
HMDB IDHMDB0032427
Secondary Accession Numbers
  • HMDB32427
Metabolite Identification
Common Name(S)-3-Methylthiohexyl acetate
Description(S)-3-Methylthiohexyl acetate is found in fruits. Identified in volatile oil of Passiflora edulis. (S)-3-Methylthiohexyl acetate is a flavouring ingredient.
Structure
Data?1547235880
Synonyms
ValueSource
1-Hexanol, 3-(methylthio)-, acetateHMDB
3-(Methylsulfanyl)hexyl acetateHMDB
3-(methylthio)-1-Hexyl acetateHMDB
3-(methylthio)Hexyl acetateHMDB
Chemical FormulaC9H18O2S
Average Molecular Weight190.303
Monoisotopic Molecular Weight190.10275051
IUPAC Name3-(methylsulfanyl)hexyl acetate
Traditional Name3-(methylsulfanyl)hexyl acetate
CAS Registry Number51755-85-2
SMILES
CCCC(CCOC(C)=O)SC
InChI Identifier
InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
InChI KeyVIQXICKUKPVFRK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP3.17ALOGPS
logP2.21ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.84 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f657a07f8ab45fe50cafView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-03e007342d1dd4fa5747View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001u-9600000000-740a8577e2dc8433eaa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uel-9500000000-a7c14128ca15f7b8da7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-f7b199a1b8ba109d04b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9400000000-42cc63791276de783583View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-533edba385561a93c70aView in MoNA
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
FoodDB IDFDB011731
KNApSAcK IDNot Available
Chemspider ID55860
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62013
PDB IDNot Available
ChEBI IDNot Available
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.. .