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Showing Compound 2-Butenoic acid (FDB003282)

Record Information
Version1.0
Creation date2010-04-08 22:05:44 UTC
Update date2018-05-28 23:11:35 UTC
Primary IDFDB003282
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Butenoic acid
Description2-Butenoic acid, also known as 2-butenoate or crotonic acid, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 2-Butenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number3724-65-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
2-Butenic acidChEBI
2-ButenoateChEBI
3-Methylacrylic acidChEBI
Acide crotoniqueChEBI
alpha-Butenoic acidChEBI
alpha-Crotonic acidChEBI
beta-Methacrylic acidChEBI
beta-Methylacrylic acidChEBI
Crotonic acidChEBI
CrotonsaeureChEBI
CTAChEBI
2-ButenateGenerator
3-MethylacrylateGenerator
a-ButenoateGenerator
a-Butenoic acidGenerator
alpha-ButenoateGenerator
Α-butenoateGenerator
Α-butenoic acidGenerator
a-CrotonateGenerator
a-Crotonic acidGenerator
alpha-CrotonateGenerator
Α-crotonateGenerator
Α-crotonic acidGenerator
b-MethacrylateGenerator
b-Methacrylic acidGenerator
beta-MethacrylateGenerator
Β-methacrylateGenerator
Β-methacrylic acidGenerator
b-MethylacrylateGenerator
b-Methylacrylic acidGenerator
beta-MethylacrylateGenerator
Β-methylacrylateGenerator
Β-methylacrylic acidGenerator
CrotonateGenerator
2-Butenoic acidGenerator
But-2-enoateGenerator
(2e)-2-ButenoateGenerator
(2e)-But-2-enoateHMDB
(e)-2-ButenoateGenerator
(e)-But-2-enoateGenerator
(e)-CrotonateGenerator
α-butenoic acidbiospider
3-Methyl-acrylic acidHMDB
Acrylic acid, 3-methyl-biospider
Alpha-butenoic acidbiospider
but-2-enoic acidbiospider
ButenoateHMDB
Butenoic acidbiospider
Ethylideneacetic aciddb_source
Kyselina krotonovaHMDB
Solid crotonic acidHMDB
trans-2-ButenoateGenerator
trans-CrotonateGenerator
α-butenoateGenerator
α-butenoic acidGenerator
α-crotonateGenerator
α-crotonic acidGenerator
β-methacrylateGenerator
β-methacrylic acidGenerator
β-methylacrylateGenerator
β-methylacrylic acidGenerator
Predicted Properties
PropertyValueSource
logP0.92ChemAxon
pKa (Strongest Acidic)4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.96 m³·mol⁻¹ChemAxon
Polarizability8.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H6O2
IUPAC namebut-2-enoic acid
InChI IdentifierInChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
InChI KeyLDHQCZJRKDOVOX-NSCUHMNNSA-N
Isomeric SMILESC\C=C\C(O)=O
Average Molecular Weight86.0892
Monoisotopic Molecular Weight86.036779436
Classification
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 55.81%; H 7.02%; O 37.17%DFC
Melting Point72 oC
Boiling PointNot Available
Experimental Water Solubility86 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.72HANSCH,C ET AL. (1995)
Experimental pKa4.17
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider ID552744
ChEMBL IDCHEMBL1213528
KEGG Compound IDC01771
Pubchem Compound ID637090
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02074
HMDB IDHMDB10720
CRC / DFC (Dictionary of Food Compounds) IDCVK79-M:CVK79-M
EAFUS ID384
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDBEO
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1039881
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
Pathways
NameSMPDB LinkKEGG Link
Fatty Acid BiosynthesisSMP00456 Not Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
burnt
  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