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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:58 UTC
Update Date2021-10-13 06:17:47 UTC
HMDB IDHMDB0031709
Secondary Accession Numbers
  • HMDB31709
Metabolite Identification
Common Name1,6-Hexanedithiol
Description1,6-Hexanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,6-Hexanedithiol is a burnt, fatty, and meaty tasting compound. Based on a literature review a significant number of articles have been published on 1,6-Hexanedithiol.
Structure
Data?1563862159
Synonyms
ValueSource
1, 6-HexanedimercaptanHMDB
1,6-DimercaptohexaneHMDB
1,6-HexamethylenedithiolHMDB
1,6-HexanedimercaptanHMDB
FEMA 3495HMDB
HexamethylendithiolHMDB
Hexamethylene dimercaptanHMDB
Hexane-1,6-dithiolHMDB, MeSH
Hexanedithiol-(1,6)HMDB
1,6-HexanedithiolMeSH
Chemical FormulaC6H14S2
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number1191-43-1
SMILESNot Available
InChI Identifier
InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI KeySRZXCOWFGPICGA-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
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-21.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point118.00 to 119.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility146.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.195 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular PropertiesNot Available
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.43331661259
DarkChem[M-H]-128.82631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,6-Hexanedithiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ug1-9300000000-b6bae81c64e08d11791a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,6-Hexanedithiol 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 - 1,6-Hexanedithiol 10V, Positive-QTOFsplash10-0udi-0900000000-72d6e6970fdf5efad6182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 20V, Positive-QTOFsplash10-0udi-2900000000-7d3d286daac37947b5e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 40V, Positive-QTOFsplash10-07ef-9000000000-34a76a3111683db7e7f92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 10V, Negative-QTOFsplash10-0002-1900000000-b3666c80356f64065b5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 20V, Negative-QTOFsplash10-0002-2900000000-8438380dc173d58bbba92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 40V, Negative-QTOFsplash10-001i-9000000000-b61d6babef229352d2902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 10V, Positive-QTOFsplash10-014i-7900000000-8bcc68930840babd6a962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 20V, Positive-QTOFsplash10-0a59-9000000000-b1de60e5da1dcf0fb5942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 40V, Positive-QTOFsplash10-06tg-9000000000-4761efb98451f1cd26342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 10V, Negative-QTOFsplash10-0002-0900000000-9ca8fee6e1d1c60448172021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 20V, Negative-QTOFsplash10-0002-0900000000-ed614c8b123d13bdd3f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Hexanedithiol 40V, Negative-QTOFsplash10-000t-9600000000-ada43d8294c38cb90d0c2021-09-24Wishart LabView Spectrum
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
FooDB IDFDB008372
KNApSAcK IDNot Available
Chemspider ID13836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14491
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036511
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.. .