Record Information
Version1.0
Creation date2010-04-08 22:14:22 UTC
Update date2019-11-26 03:17:30 UTC
Primary IDFDB019456
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Hexanethiol
Description1-Hexanethiol 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-Hexanethiol is a burnt, fat, and fatty tasting compound. Based on a literature review very few articles have been published on 1-Hexanethiol.
CAS Number111-31-9
Structure
Thumb
Synonyms
SynonymSource
Hexane-1-thiolChEMBL, HMDB
1-HexylthiolHMDB
1-MercaptohexaneHMDB
FEMA 3842HMDB
Hexan-1-thiolHMDB
HexanethiolHMDB
Hexyl mercaptanHMDB
HexylthiolHMDB
Mercaptan C6HMDB
N-HexanethiolHMDB
N-Hexyl mercaptanHMDB
N-HexylmercaptanHMDB
N-HexylthiolHMDB
N-hexanethiolbiospider
N-hexyl mercaptanbiospider
N-hexylmercaptanbiospider
N-hexylthiolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.65ALOGPS
logP2.95ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.2ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.37 m³·mol⁻¹ChemAxon
Polarizability15.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14S
IUPAC namehexane-1-thiol
InChI IdentifierInChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyPMBXCGGQNSVESQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCS
Average Molecular Weight118.24
Monoisotopic Molecular Weight118.081621138
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:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.95%; H 11.93%; S 27.12%DFC
Melting PointMp -81°DFC
Boiling PointBp 151-152°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.84DFC
Refractive IndexnD 1.4482DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Hexanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004l-9000000000-dbb32a138fef40b69fbbSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-9729bd2a780313d802a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-8900000000-2166dce1da72cc3ca409Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-097a28c7c74b7d1cdf71Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-c5383d0fd1c358fa9545Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4900000000-5e8d814e5a0aa8d3e460Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-0a62485fd0e4bd4b1196Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ap3-9100000000-efb4953310a3a5274d76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-6bd3253627e713954a19Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7658c0137f4721ad3e30Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-6fed759af7f5ba5fe6c9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-bbd4c96de47873e57bbaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9100000000-28161f6ddec1f7605d0aSpectrum
NMRNot Available
ChemSpider ID7815
ChEMBL IDCHEMBL153339
KEGG Compound IDNot Available
Pubchem Compound ID8106
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39806
CRC / DFC (Dictionary of Food Compounds) IDLZD40-I:LZD40-I
EAFUS ID1628
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID111-31-9
GoodScent IDrw1107661
SuperScent ID8106
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
sulfur
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sulfurous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fat
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury
  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.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  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