2-Butenal, (e)- (CHEM004178)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:36:36 UTC
Update Date2016-11-09 01:09:18 UTC
Accession NumberCHEM004178
Identification
Common Name2-Butenal, (e)-
ClassSmall Molecule
DescriptionAn enal consisting of propene having a formyl group at the 1-position.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • IARC Carcinogens Group 3
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-BUT-2-enalChEBI
(e)-CrotonaldehydeChEBI
1-FormylpropeneChEBI
Aldehyde crotoniqueChEBI
beta-MethylacroleinChEBI
CrotonalChEBI
Crotonic aldehydeChEBI
CrotylaldehydeChEBI
MethylpropenalChEBI
Propylene aldehydeChEBI
trans-2-ButenalChEBI
trans-2-ButenaldehydeChEBI
trans-But-2-enalChEBI
trans-CrotonaldehydeChEBI
b-MethylacroleinGenerator
Β-methylacroleinGenerator
2-Butenal, (e)-isomerHMDB
(2E)-2-ButenalHMDB
(e)-2-ButenalHMDB
(e)-But-2-en-1-alHMDB
2(e)-ButenalHMDB
2-ButenaldehydeHMDB
But-2-en-1-alHMDB
CrotonaldehydeHMDB
trans-2-Buten-1-alHMDB
trans-CrotonalHMDB
2-ButenalChEBI
Chemical FormulaC4H6O
Average Molecular Mass70.090 g/mol
Monoisotopic Mass70.042 g/mol
CAS Registry Number123-73-9
IUPAC Name(2E)-but-2-enal
Traditional Namecrotonaldehyde
SMILESC\C=C\C=O
InChI IdentifierInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChI KeyMLUCVPSAIODCQM-NSCUHMNNSA-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 Descriptors
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
logP0.76ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.04 m³·mol⁻¹ChemAxon
Polarizability7.63 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, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-6dbc83fce56e9add9da3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-9000000000-a86154a67b4683d77204Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-a1a2541c4047f270e26aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-48305ae30578976af73cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-4de0dbfac937aa9c2518Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-9000000000-e5f565b9dcc3f2e46561Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-9000000000-930b0e2bbb268b285753Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udl-9000000000-b146ab174aebfe8f37a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-c512574bc7b38df158d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-1fe3e74f4451b5653b93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-6a804ed7b9cae4dbf0cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-6eca02e73c31ee64da5fSpectrum
MSMass Spectrum (Electron Ionization)splash10-009f-9000000000-2642f67411e427d975d4Spectrum
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 IDDB04381
HMDB IDHMDB0034233
FooDB IDFDB030138
Phenol Explorer IDNot Available
KNApSAcK IDC00050435
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCrotonaldehyde
Chemspider ID394562
ChEBI ID41607
PubChem Compound ID447466
Kegg Compound IDC19377
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20153411
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20672270
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20736172
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21238556
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21306579
6. Mori Y, Yamada S: Contribution of cation-pi interactions in iminium catalysis. Molecules. 2012 Feb 21;17(2):2161-8. doi: 10.3390/molecules17022161.
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.