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Showing Compound (S)-3-Methylthiohexyl acetate (FDB011731)

Record Information
Version1.0
Creation date2010-04-08 22:09:48 UTC
Update date2019-11-26 03:05:21 UTC
Primary IDFDB011731
Secondary Accession Numbers
  • FDB009870
Chemical Information
FooDB Name(S)-3-Methylthiohexyl acetate
Description(S)-3-Methylthiohexyl acetate 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) (S)-3-Methylthiohexyl acetate has been detected, but not quantified in, fruits. This could make (S)-3-methylthiohexyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-3-Methylthiohexyl acetate.
CAS Number51755-85-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(S)-3-Methylthiohexyl acetic acidGenerator
1-Hexanol, 3-(methylthio)-, acetateHMDB
3-(Methylsulfanyl)hexyl acetateHMDB
3-(methylthio)-1-Hexyl acetateHMDB
3-(methylthio)Hexyl acetateHMDB
3-(Methylsulfanyl)hexyl acetic acidGenerator
3-(Methylsulphanyl)hexyl acetateGenerator
3-(Methylsulphanyl)hexyl acetic acidGenerator
(S)-3-Methylthiohexyl acetatemanual
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18O2S
IUPAC name3-(methylsulfanyl)hexyl acetate
InChI IdentifierInChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
InChI KeyVIQXICKUKPVFRK-UHFFFAOYSA-N
Isomeric SMILESCCCC(CCOC(C)=O)SC
Average Molecular Weight190.303
Monoisotopic Molecular Weight190.10275051
Classification
Description 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.80%; H 9.53%; O 16.81%; S 16.85%DFC
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-(Methylthio)hexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-f657a07f8ab45fe50cafSpectrum
Predicted GC-MS3-(Methylthio)hexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-(Methylthio)hexyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-03e007342d1dd4fa57472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001u-9600000000-740a8577e2dc8433eaa32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uel-9500000000-a7c14128ca15f7b8da7c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-f7b199a1b8ba109d04b92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9400000000-42cc63791276de7835832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-533edba385561a93c70a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9400000000-b1335bf99c7974c892af2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9000000000-190f76f81018fe2f41a82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-57efb85ba2c5a7c82d4c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4900000000-250701ccfe9c3d8fdc422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-9300000000-9553005b281b85cff1992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9200000000-e5344774f2b3d6dfaf142021-09-22View Spectrum
NMRNot Available
ChemSpider ID55860
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62013
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32427
CRC / DFC (Dictionary of Food Compounds) IDMDL85-A:GYR17-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference