Record Information
Version1.0
Creation date2010-04-08 22:11:13 UTC
Update date2018-05-28 19:22:49 UTC
Primary IDFDB014337
Secondary Accession Numbers
  • FDB014096
Chemical Information
FooDB Name(±)-2-Methyl-1-butanethiol
Description2-Methyl-1-butanethiol, also known as 1-mercapto-2-methylbutane or 2-methylbutyl mercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review a significant number of articles have been published on 2-Methyl-1-butanethiol.
CAS Number1878-18-8
Structure
Thumb
Synonyms
SynonymSource
1-Mercapto-2-methylbutaneHMDB
2-Methylbutyl mercaptanHMDB
FEMA 3303HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP3.06ALOGPS
logP2.42ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.18ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.64 m³·mol⁻¹ChemAxon
Polarizability13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H12S
IUPAC name2-methylbutane-1-thiol
InChI IdentifierInChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChI KeyWGQKBCSACFQGQY-UHFFFAOYSA-N
Isomeric SMILESCCC(C)CS
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

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 57.63%; H 11.61%; S 30.77%DFC
Melting PointNot Available
Boiling PointBp 119.1°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.85DFC
Refractive Indexn20D 1.4477DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methyl-1-butanethiol, non-derivatized, GC-MS Spectrumsplash10-0a6u-9000000000-4003a7b64aa50746bc0bSpectrum
GC-MS2-Methyl-1-butanethiol, non-derivatized, GC-MS Spectrumsplash10-0a6u-9000000000-4003a7b64aa50746bc0bSpectrum
Predicted GC-MS2-Methyl-1-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-3d5107c2e8788ae78e75Spectrum
Predicted GC-MS2-Methyl-1-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-1-butanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-db655c68fc9fdbc7b3162016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-6900000000-dd29d7b611770372c0c42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-f885abf6324c955ef4922016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-eb0a5dc840a48094b8ef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-d47f6a9252671b8e91eb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-9ac4a706ea29d7c2f83b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0a4d8d3d934a27cd2d102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-ba6927e7bfa906cbd7aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-942ac689538269d6ca7b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-5a91921e071ae4d8f1902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9000000000-3c1ee04baed5dcee2dff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e33f687238456de144b42021-09-22View Spectrum
NMRNot Available
ChemSpider ID15090
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15877
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35418
CRC / DFC (Dictionary of Food Compounds) IDJNV20-M:JPR56-V
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference