Record Information
Version1.0
Creation date2010-04-08 22:14:38 UTC
Update date2019-11-26 03:17:56 UTC
Primary IDFDB019857
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-3-Mercaptohexanol
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. Based on a literature review a significant number of articles have been published on 3-Mercapto-1-hexanol.
CAS Number51755-83-0
Structure
Thumb
Synonyms
SynonymSource
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
xi-3-Mercapto-1-hexanoldb_source
Predicted Properties
PropertyValueSource
Water Solubility2.4 g/LALOGPS
logP2.06ALOGPS
logP1.38ChemAxon
logS-1.8ALOGPS
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
Chemical FormulaC6H14OS
IUPAC name3-sulfanylhexan-1-ol
InChI IdentifierInChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
InChI KeyTYZFMFVWHZKYSE-UHFFFAOYSA-N
Isomeric SMILESCCCC(S)CCO
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.68%; H 10.51%; O 11.92%; S 23.89%DFC
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Mercaptohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-005c-9300000000-cb47450ccef913034114Spectrum
Predicted GC-MS3-Mercaptohexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fmu-9600000000-4f2485ccfee0fa395205Spectrum
Predicted GC-MS3-Mercaptohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-2900000000-2024fed6b30387e6e269Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-8900000000-c18323617e3c7b6ad0dcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0017-9000000000-f6688132bab19c0fa1efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-9700000000-62e62f902b2b7e3a56bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-9800000000-d7cbbd5778886af450ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-9000000000-6931c9af55ba327655cdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-7900000000-2afdbc2b3cc9185f0e72Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-c36e45836a66e5a1f654Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-28802f08439ce171a674Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9800000000-16b165ad3a54528b0ffaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-4239a61f4e8d126c468fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7bSpectrum
NMRNot Available
ChemSpider ID454763
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521348
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40152
CRC / DFC (Dictionary of Food Compounds) IDMDL85-A:MDL92-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
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
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference