2-METHYL-2-BUTENAL (CHEM006521)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:14:47 UTC
Update Date2016-11-09 01:09:45 UTC
Accession NumberCHEM006521
Identification
Common Name2-METHYL-2-BUTENAL
ClassSmall Molecule
Description2-methylbut-2-en-1-al, also known as (E)-2-methyl-2-butenal, is a member of the class of compounds known as enals. Enals are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 2-methylbut-2-en-1-al is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylbut-2-en-1-al can be found in apple, garden onion, and peppermint, which makes 2-methylbut-2-en-1-al a potential biomarker for the consumption of these food products.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-2-butenalMeSH
2-Methylbut-2-enalMeSH
(e)-2-Methyl-2-butenalMeSH
(2E)-2-Methyl-2-butenalHMDB
(E)-2-Methyl-2-butenalHMDB
(E)-2-Methylbut-2-en-1-alHMDB
2,3-DimethylacroleinHMDB
2-Methyl-2-buten-1-alHMDB
2-MethylcrotonaldehydeHMDB
TiglaldehydeHMDB
Tiglic aldehydeHMDB
alpha,beta-DimethylacroleinHMDB
alpha-MethylcrotonaldehydeHMDB
trans-2-Methyl-2-butenalHMDB
trans-TiglaldehydeHMDB
α,β-DimethylacroleinHMDB
α-MethylcrotonaldehydeHMDB
E-2-Methyl-2-butenalHMDB
Chemical FormulaC5H8O
Average Molecular Mass84.116 g/mol
Monoisotopic Mass84.058 g/mol
CAS Registry Number497-03-0
IUPAC Name(2E)-2-methylbut-2-enal
Traditional Nametrans-2-methyl-2-butenal
SMILESC\C=C(/C)C=O
InChI IdentifierInChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
InChI KeyACWQBUSCFPJUPN-HWKANZROSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnals
Alternative Parents
Substituents
  • Enal
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility40.6 g/LALOGPS
logP0.93ALOGPS
logP1.16ChemAxon
logS-0.32ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.4 m³·mol⁻¹ChemAxon
Polarizability9.47 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05q9-9000000000-1345f70b828cd1986d64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-48a52461a750e1e8c5b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-0ee67367a5b13b94147dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-7aa169d6ccaac2534ba4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-43a5aeb5c816ea2ed9c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-b50ac6ec6e73789968daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1000-9000000000-4a8cb78eee954e4bea3bSpectrum
MSMass Spectrum (Electron Ionization)splash10-057i-9000000000-96f6921ba6ae1e60ba3bSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0175216
FooDB IDFDB006137
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5321950
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available