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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:50 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040153
Secondary Accession Numbers
  • HMDB40153
Metabolite Identification
Common NameR-3-(Methylthio)-1-hexanol
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.
Structure
Data?1563863498
Synonyms
ValueSource
3-(Methylsulphanyl)hexan-1-olGenerator
Chemical FormulaC7H16OS
Average Molecular Weight148.266
Monoisotopic Molecular Weight148.092185824
IUPAC Name3-(methylsulfanyl)hexan-1-ol
Traditional Name3-(methylsulfanyl)hexan-1-ol
CAS Registry Number90180-89-5
SMILES
CCCC(CCO)SC
InChI Identifier
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
InChI KeyJSASXSHMJYRPCM-UHFFFAOYSA-N
Chemical Taxonomy
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
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2087 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.39431661259
DarkChem[M-H]-129.54931661259
DeepCCS[M+H]+137.79530932474
DeepCCS[M-H]-135.30730932474
DeepCCS[M-2H]-171.65230932474
DeepCCS[M+Na]+146.56630932474
AllCCS[M+H]+135.632859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-144.132859911
AllCCS[M+HCOO]-147.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
R-3-(Methylthio)-1-hexanolCCCC(CCO)SC1939.9Standard polar33892256
R-3-(Methylthio)-1-hexanolCCCC(CCO)SC1148.3Standard non polar33892256
R-3-(Methylthio)-1-hexanolCCCC(CCO)SC1207.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
R-3-(Methylthio)-1-hexanol,1TMS,isomer #1CCCC(CCO[Si](C)(C)C)SC1295.5Semi standard non polar33892256
R-3-(Methylthio)-1-hexanol,1TBDMS,isomer #1CCCC(CCO[Si](C)(C)C(C)(C)C)SC1518.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - R-3-(Methylthio)-1-hexanol EI-B (Non-derivatized)splash10-0a7l-9100000000-e71355bc4f59e4a541582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - R-3-(Methylthio)-1-hexanol EI-B (Non-derivatized)splash10-0a7l-9100000000-e71355bc4f59e4a541582018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - R-3-(Methylthio)-1-hexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zis-9400000000-3cbf5d5bb231058c2fc22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - R-3-(Methylthio)-1-hexanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9410000000-fd393c98f7918b36e8c82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - R-3-(Methylthio)-1-hexanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 10V, Positive-QTOFsplash10-001j-0900000000-880bc44068dcc4649a022016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 20V, Positive-QTOFsplash10-000t-9600000000-9ac68062ea61a067f4122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 40V, Positive-QTOFsplash10-0udr-9600000000-ec237cbb12e99e3cd8c12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 10V, Negative-QTOFsplash10-0002-8900000000-9cad2a95b68d63be40942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 20V, Negative-QTOFsplash10-0002-9600000000-42798956c2106879765a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 40V, Negative-QTOFsplash10-0002-9000000000-ad6b25199a6c3a9c90ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 10V, Positive-QTOFsplash10-001i-4900000000-775c643fe94a84a8a80b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 20V, Positive-QTOFsplash10-053u-9100000000-3d0d629330610fbf30af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 40V, Positive-QTOFsplash10-0005-9100000000-a1a75b768c7b8b0223802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 10V, Negative-QTOFsplash10-0002-9000000000-fbfa0447bb1412a15cab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - R-3-(Methylthio)-1-hexanol 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FooDB IDFDB019856
KNApSAcK IDC00057638
Chemspider ID58877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65413
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1555001
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.. .