Record Information
Version1.0
Creation date2010-04-08 22:08:50 UTC
Update date2018-05-28 23:26:00 UTC
Primary IDFDB009849
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-1-methylthio-2-butene
Description2-Methyl-1-methylthio-2-butene belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 2-Methyl-1-methylthio-2-butene is a cooked, meaty, and roasted tasting compound. Based on a literature review very few articles have been published on 2-Methyl-1-methylthio-2-butene.
CAS Number89534-74-7
Structure
Thumb
Synonyms
SynonymSource
1-(methylthio)-2-Methylbut-2-eneHMDB
2-Methyl-1-(methylthio)-2-buteneHMDB
(2E)-2-Methyl-1-(methylsulphanyl)but-2-eneGenerator
1-(methylthio)-2-methylbut-2-enebiospider
2-Butene, 2-methyl-1-(methylthio)-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.78 g/LALOGPS
logP2.31ALOGPS
logP2.48ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.06 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12S
IUPAC name(2E)-2-methyl-1-(methylsulfanyl)but-2-ene
InChI IdentifierInChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+
InChI KeyPBWZEERIWACABP-GQCTYLIASA-N
Isomeric SMILESCSC\C(C)=C\C
Average Molecular Weight116.224
Monoisotopic Molecular Weight116.065971074
Classification
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MS2-Methyl-1-methylthio-2-butene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0lfs-9100000000-c3298b24eddd04ad621fSpectrum
Predicted GC-MS2-Methyl-1-methylthio-2-butene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-a65169ed5538e3aac8522017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9400000000-777cb713fca5fd6396d12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-9000000000-00d60cdbf3ab4b9ffff52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-9000000000-943be947b4d76a2f9e392017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9100000000-03164c08c99f348264bd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e5f3cc8c43d603c0c74a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-a9452a1c6ddd52fa47822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-311bd7b5cc5915841f6d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052s-9000000000-fbaa724d6ce2c95515382021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-25View Spectrum
NMRNot Available
ChemSpider ID4515297
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362832
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32411
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2401
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1590561
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
cooked
  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.
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