Record Information
Version1.0
Creation date2010-04-08 22:10:43 UTC
Update date2019-11-26 03:08:26 UTC
Primary IDFDB013453
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Mercapto-2-methylpentanol
Description3-Mercapto-2-methylpentanol, also known as 2-methyl-3-sulphanylpentan-1-ol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-2-methylpentanol is an onion and sulfurous tasting compound. 3-Mercapto-2-methylpentanol has been detected, but not quantified in, several different foods, such as garden onion (var.), green onion, welsh onions (Allium fistulosum), onion-family vegetables, and garden onions (Allium cepa). This could make 3-mercapto-2-methylpentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercapto-2-methylpentanol.
CAS Number227456-27-1
Structure
Thumb
Synonyms
SynonymSource
3-Mercapto-2-methylpentan-1-olHMDB
2-Methyl-3-sulphanylpentan-1-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility2.36 g/LALOGPS
logP2.17ALOGPS
logP1.42ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.86 m³·mol⁻¹ChemAxon
Polarizability15.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14OS
IUPAC name2-methyl-3-sulfanylpentan-1-ol
InChI IdentifierInChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3
InChI KeyHABNNYNSJFKZFE-UHFFFAOYSA-N
Isomeric SMILESCCC(S)C(C)CO
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp0.4 44-46°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Mercapto-2-methylpentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fc0-9400000000-6a96beee4e6925912cfcSpectrum
Predicted GC-MS3-Mercapto-2-methylpentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fml-9700000000-182ee26d726f523c738bSpectrum
Predicted GC-MS3-Mercapto-2-methylpentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-3900000000-bcf097663076a6d3cd572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-9800000000-6306fce168909465c6f32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-78b239d246d6dc9e31882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-9800000000-23885597b866fac9d03a2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-9800000000-b7d576d27f3db74d0e0e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053u-9100000000-1f041a051a070aada9ab2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uyi-9700000000-967c2da19c7272c1162e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-005c-9100000000-8d764e465efd2d1d830f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9100000000-2f5f5de87bae577bccdf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-1d46a0a5ee1d8caf4bf52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001j-9500000000-0a86d224f87c365a96d32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-7e25bd9b3592f2f187882021-09-24View Spectrum
NMRNot Available
ChemSpider ID4936226
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6430888
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34878
CRC / DFC (Dictionary of Food Compounds) IDJCO50-N:JCO50-N
EAFUS ID2184
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1576741
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
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  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