Record Information
Version1.0
Creation date2010-04-08 22:14:38 UTC
Update date2018-05-28 19:55:11 UTC
Primary IDFDB019856
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylthiohexanol
DescriptionR-3-(Methylthio)-1-hexanol belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. R-3-(Methylthio)-1-hexanol is a green, leafy, and melon tasting compound. Based on a literature review very few articles have been published on R-3-(Methylthio)-1-hexanol.
CAS Number90180-89-5
Structure
Thumb
Synonyms
SynonymSource
3-(Methylsulphanyl)hexan-1-olGenerator
3-(Methylthio)-1-hexanoldb_source
3-Methylthiohexanolmanual
FEMA 3438db_source
R-3-(methylthio)-1-HexanolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.74 g/LALOGPS
logP2.41ALOGPS
logP1.77ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.94ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.69 m³·mol⁻¹ChemAxon
Polarizability17.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H16OS
IUPAC name3-(methylsulfanyl)hexan-1-ol
InChI IdentifierInChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
InChI KeyJSASXSHMJYRPCM-UHFFFAOYSA-N
Isomeric SMILESCCCC(CCO)SC
Average Molecular Weight148.266
Monoisotopic Molecular Weight148.092185824
Classification
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.71%; H 10.88%; O 10.79%; S 21.63%DFC
Melting PointNot Available
Boiling PointBp10 61-62°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(R)-3-Methylthiohexanol, non-derivatized, GC-MS Spectrumsplash10-0a7l-9100000000-e71355bc4f59e4a54158Spectrum
GC-MS(R)-3-Methylthiohexanol, non-derivatized, GC-MS Spectrumsplash10-0a7l-9100000000-e71355bc4f59e4a54158Spectrum
Predicted GC-MS(R)-3-Methylthiohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zis-9400000000-3cbf5d5bb231058c2fc2Spectrum
Predicted GC-MS(R)-3-Methylthiohexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-9410000000-fd393c98f7918b36e8c8Spectrum
Predicted GC-MS(R)-3-Methylthiohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0900000000-880bc44068dcc4649a02Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-9600000000-9ac68062ea61a067f412Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-9600000000-ec237cbb12e99e3cd8c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-8900000000-9cad2a95b68d63be4094Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9600000000-42798956c2106879765aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-ad6b25199a6c3a9c90eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4900000000-775c643fe94a84a8a80bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053u-9100000000-3d0d629330610fbf30afSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9100000000-a1a75b768c7b8b022380Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-fbfa0447bb1412a15cabSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d754Spectrum
NMRNot Available
ChemSpider ID58877
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID65413
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40153
CRC / DFC (Dictionary of Food Compounds) IDMDL85-A:MDL91-Z
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 IDrw1028521
SuperScent ID65413
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
melon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pepper
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  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