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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:48 UTC
Update Date2021-10-13 08:24:58 UTC
HMDB IDHMDB0040152
Secondary Accession Numbers
  • HMDB40152
Metabolite Identification
Common Name3-Mercapto-1-hexanol
Description3-Mercapto-1-hexanol, also known as 3-sulfanyl-1-hexanol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Thus, 3-mercapto-1-hexanol is considered to be a fatty alcohol. 3-Mercapto-1-hexanol is a sulfur tasting compound. 3-Mercapto-1-hexanol has been detected, but not quantified in, fruits. This could make 3-mercapto-1-hexanol a potential biomarker for the consumption of these foods. 3-Mercapto-1-hexanol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Mercapto-1-hexanol.
Structure
Data?1563863498
Synonyms
ValueSource
3-Mercaptohexan-1-olChEBI
3-Sulfanyl-1-hexanolChEBI
3-Sulphanylhexan-1-olChEBI
3-Sulphanyl-1-hexanolGenerator
3-Sulfanylhexan-1-olGenerator
3-mercapto Hexan-1-olHMDB
3-MercaptohexanolHMDB
FEMA 3850HMDB
3-Mercapto-1-hexanolChEBI
Chemical FormulaC6H14OS
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
IUPAC Name3-sulfanylhexan-1-ol
Traditional Name3-sulfanylhexan-1-ol
CAS Registry Number51755-83-0
SMILES
CCCC(S)CCO
InChI Identifier
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChI KeyTYZFMFVWHZKYSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3166 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.644 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.4 g/LALOGPS
logP10(2.06) g/LALOGPS
logP10(1.38) g/LChemAxon
logS10(-1.8) g/LALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.04 m³·mol⁻¹ChemAxon
Polarizability15.96 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]+128.1231661259
DarkChem[M-H]-124.64331661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Mercapto-1-hexanolCCCC(S)CCO1884.7Standard polar33892256
3-Mercapto-1-hexanolCCCC(S)CCO1092.2Standard non polar33892256
3-Mercapto-1-hexanolCCCC(S)CCO1154.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Mercapto-1-hexanol,1TMS,isomer #1CCCC(S)CCO[Si](C)(C)C1255.0Semi standard non polar33892256
3-Mercapto-1-hexanol,1TMS,isomer #2CCCC(CCO)S[Si](C)(C)C1291.3Semi standard non polar33892256
3-Mercapto-1-hexanol,2TMS,isomer #1CCCC(CCO[Si](C)(C)C)S[Si](C)(C)C1400.7Semi standard non polar33892256
3-Mercapto-1-hexanol,2TMS,isomer #1CCCC(CCO[Si](C)(C)C)S[Si](C)(C)C1438.1Standard non polar33892256
3-Mercapto-1-hexanol,1TBDMS,isomer #1CCCC(S)CCO[Si](C)(C)C(C)(C)C1494.6Semi standard non polar33892256
3-Mercapto-1-hexanol,1TBDMS,isomer #2CCCC(CCO)S[Si](C)(C)C(C)(C)C1513.1Semi standard non polar33892256
3-Mercapto-1-hexanol,2TBDMS,isomer #1CCCC(CCO[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1851.9Semi standard non polar33892256
3-Mercapto-1-hexanol,2TBDMS,isomer #1CCCC(CCO[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C1837.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-1-hexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-005c-9300000000-cb47450ccef9130341142016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-1-hexanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fmu-9600000000-4f2485ccfee0fa3952052017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Mercapto-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 - 3-Mercapto-1-hexanol 10V, Positive-QTOFsplash10-00kr-2900000000-2024fed6b30387e6e2692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 20V, Positive-QTOFsplash10-014r-8900000000-c18323617e3c7b6ad0dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 40V, Positive-QTOFsplash10-0017-9000000000-f6688132bab19c0fa1ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 10V, Negative-QTOFsplash10-001j-9700000000-62e62f902b2b7e3a56bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 20V, Negative-QTOFsplash10-00lr-9800000000-d7cbbd5778886af450cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 40V, Negative-QTOFsplash10-001m-9000000000-6931c9af55ba327655cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 10V, Positive-QTOFsplash10-0gbi-7900000000-2afdbc2b3cc9185f0e722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 20V, Positive-QTOFsplash10-0a4i-9000000000-c36e45836a66e5a1f6542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 40V, Positive-QTOFsplash10-052f-9000000000-28802f08439ce171a6742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 10V, Negative-QTOFsplash10-001r-9800000000-16b165ad3a54528b0ffa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 20V, Negative-QTOFsplash10-001i-9000000000-4239a61f4e8d126c468f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Mercapto-1-hexanol 40V, Negative-QTOFsplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB019857
KNApSAcK IDC00052698
Chemspider ID454763
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521348
PDB IDNot Available
ChEBI ID77690
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1102211
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.. .