Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2019-11-26 03:02:32 UTC
Primary IDFDB008372
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,6-Hexanedithiol
Description1,6-Hexanedithiol, also known as 1,6-dimercaptohexane or fema 3495, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 1,6-Hexanedithiol is a burnt, fatty, and meaty tasting compound.
CAS Number1191-43-1
Structure
Thumb
Synonyms
SynonymSource
1, 6-HexanedimercaptanHMDB
1,6-DimercaptohexaneHMDB
1,6-HexamethylenedithiolHMDB
1,6-HexanedimercaptanHMDB
FEMA 3495HMDB
HexamethylendithiolHMDB
Hexamethylene dimercaptanHMDB
Hexane-1,6-dithiolHMDB
Hexanedithiol-(1,6)HMDB
1,6-HexanedithiolMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP2.53ALOGPS
logP2.76ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.32 m³·mol⁻¹ChemAxon
Polarizability18.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14S2
IUPAC namehexane-1,6-dithiol
InChI IdentifierInChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI KeySRZXCOWFGPICGA-UHFFFAOYSA-N
Isomeric SMILESSCCCCCCS
Average Molecular Weight150.305
Monoisotopic Molecular Weight150.053691828
Classification
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.95%; H 9.39%; S 42.67%DFC
Melting PointNot Available
Boiling PointBp44 139-142°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 Indexn20D 1.5110DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0ug1-9300000000-b6bae81c64e08d11791aSpectrum
Predicted GC-MS1,6-Hexanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ug1-9300000000-b6bae81c64e08d11791aSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-72d6e6970fdf5efad618Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-7d3d286daac37947b5e3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07ef-9000000000-34a76a3111683db7e7f9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-b3666c80356f64065b5eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-8438380dc173d58bbba9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b61d6babef229352d290Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-8bcc68930840babd6a96Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9000000000-b1de60e5da1dcf0fb594Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tg-9000000000-4761efb98451f1cd2634Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-9ca8fee6e1d1c6044817Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-ed614c8b123d13bdd3f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9600000000-ada43d8294c38cb90d0cSpectrum
NMR
TypeDescriptionView
ChemSpider ID13836
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14491
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31709
CRC / DFC (Dictionary of Food Compounds) IDDHK48-T:DHK48-T
EAFUS ID1627
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036511
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
Flavours
FlavorCitations
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  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