ContaminantDB: (E)-2-BUTENOIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:57 UTC

Update Date

2016-11-09 01:09:26 UTC

Accession Number

CHEM004885

Identification

Common Name

(E)-2-BUTENOIC ACID

Class

Small Molecule

Description

A but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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 Mass

86.089 g/mol

Monoisotopic Mass

86.037 g/mol

CAS Registry Number

3724-65-0

IUPAC Name

(2E)-but-2-enoic acid

Traditional Name

butenoic acid

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9000000000-c066ee0b8aa28cc564f5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000l-9000000000-c066ee0b8aa28cc564f5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9000000000-dcef1149fbd6447033ad	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0103-9100000000-bb87072a7225402c6d0e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-139e86f163451c657b84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000i-9000000000-b1e1c9a0bcfd328b1cd9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-e0d8bcef7823a57ace6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-f496e2b96544aa9df21d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000f-9000000000-5905542348788794febc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b58156e5b9ec6e1ed71e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-14c905772071113e3bef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-9000000000-1dc3bc86132e73942861	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ko-9000000000-d17c17c2c66a97ee9c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4cd5b916c7ee6039effc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dde621f263ff3ac72841	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-dce352f985fb5e143263	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-acd6176b8c6ebe251635	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-ec20127c74818b1f634d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-acc7f4424bb0833d9f87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-f6cecaee0aa536b15160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-9000000000-1462d04bf056a8a82ccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-210cae383690d066d0e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1aa1299c9e5efe8dc421	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum