ChemFOnt: Showing chemical card for Butenoic Acid (CFc000321361)

Record Information

Version

1.0

Creation Date

2022-09-06 19:45:53 UTC

Update Date

2022-09-14 04:50:27 UTC

Chemfont ID

CFc000321361

Molecule Identification

Common Name

Butenoic Acid

Definition

But-2-enoic acid, also known as alpha-crotonic acid or (2E)-2-butenoate, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on But-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-Butenoic acid	ChEBI
(e)-2-Butenoic acid	ChEBI
(e)-But-2-enoic acid	ChEBI
(e)-Crotonic acid	ChEBI
2-Butenoic acid	ChEBI
3-Methylacrylic acid	ChEBI
alpha-Butenoic acid	ChEBI
alpha-Crotonic acid	ChEBI
BEO	ChEBI
beta-Methacrylic acid	ChEBI
beta-Methylacrylic acid	ChEBI
trans-2-Butenoic acid	ChEBI
trans-Crotonic acid	ChEBI
Crotonic acid	Kegg
(2E)-2-Butenoate	Generator
(e)-2-Butenoate	Generator
(e)-But-2-enoate	Generator
(e)-Crotonate	Generator
2-Butenoate	Generator
3-Methylacrylate	Generator
a-Butenoate	Generator
a-Butenoic acid	Generator
alpha-Butenoate	Generator
Α-butenoate	Generator
Α-butenoic acid	Generator
a-Crotonate	Generator
a-Crotonic acid	Generator
alpha-Crotonate	Generator
Α-crotonate	Generator
Α-crotonic acid	Generator
b-Methacrylate	Generator
b-Methacrylic acid	Generator
beta-Methacrylate	Generator
Β-methacrylate	Generator
Β-methacrylic acid	Generator
b-Methylacrylate	Generator
b-Methylacrylic acid	Generator
beta-Methylacrylate	Generator
Β-methylacrylate	Generator
Β-methylacrylic acid	Generator
trans-2-Butenoate	Generator
trans-Crotonate	Generator
Crotonate	Generator
But-2-enoate	Generator
(2E)-But-2-enoate	HMDB
(2E)-But-2-enoic acid	HMDB
3-Methyl-acrylic acid	HMDB
Butenoate	HMDB
Butenoic acid	HMDB
Kyselina krotonova	HMDB
Solid crotonic acid	HMDB

Chemical Formula

C₄H₆O₂

Average Molecular Weight

86.0892

Monoisotopic Molecular Weight

86.036779436

IUPAC Name

(2E)-but-2-enoic acid

Traditional Name

butenoic acid

CAS Registry Number

107-93-7

SMILES

C\C=C\C(O)=O

InChI Identifier

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

InChI Key

LDHQCZJRKDOVOX-NSCUHMNNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight 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 Framework

Aliphatic acyclic compounds

External Descriptors

2-butenoic acid (CHEBI:41131 )
Unsaturated fatty acids (LMFA01030195 )

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Milky

Disposition

Source

Exogenous

Exogenous (HMDB: None)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Biosynthesis (HMDB: None)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	101 g/L	ALOGPS
logP	0.94	ALOGPS
logP	0.92	ChemAxon
logS	0.07	ALOGPS
pKa (Strongest Acidic)	4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	22.96 m³·mol⁻¹	ChemAxon
Polarizability	8.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon