Record Information
Version1.0
Creation date2010-04-08 22:11:36 UTC
Update date2019-11-26 03:11:08 UTC
Primary IDFDB015034
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methyl-2-butanethiol
Description3-Methyl-2-butanethiol 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-Methyl-2-butanethiol is a beefy, meaty, and repulsive tasting compound. Based on a literature review a significant number of articles have been published on 3-Methyl-2-butanethiol.
CAS Number2084-18-6
Structure
Thumb
Synonyms
SynonymSource
1,2-Dimethylpropyl hydrosulfideHMDB
3-Methyl-2-butylthiolHMDB
3-Methylbutane-2-thiolHMDB
FEMA 3304HMDB
2-Butanethiol, 3-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.61 g/LALOGPS
logP2.56ALOGPS
logP2.29ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.5 m³·mol⁻¹ChemAxon
Polarizability12.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12S
IUPAC name3-methylbutane-2-thiol
InChI IdentifierInChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3
InChI KeyBFLXFRNPNMTTAA-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(C)S
Average Molecular Weight104.214
Monoisotopic Molecular Weight104.065971074
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

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointBp 109.8° (118°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.84DFC
Refractive Indexn20D 1.4446DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-024l-9000000000-a76489a10fcbe1e1f680Spectrum
Predicted GC-MS3-Methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methyl-2-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6900000000-2b7a1e54d0cf5fb5d8df2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-7027a87fd118e43caff62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059f-9000000000-f62e62ba3074971477e02015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uxr-9800000000-0b55d9fa62b2a80c429c2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxr-6900000000-13e6166d6462c073c6522015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-9100000000-cc049c5c8da26d14fd3d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-4d3382d4af43805178512021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9100000000-1319bd0fc9b1cc2697832021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b3b12a4b725d1ec540702021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0a4d8d3d934a27cd2d102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-fbe9b24dd505d8953be22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7b2021-09-24View Spectrum
NMRNot Available
ChemSpider ID453431
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID519823
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36180
CRC / DFC (Dictionary of Food Compounds) IDJXY33-Z:JXY33-Z
EAFUS ID2267
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032251
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
repulsive
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beefy
  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