ContaminantDB: 2-Propenoic acid, 2-methyl-, homopolymer

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:34:34 UTC

Update Date

2016-11-09 01:14:21 UTC

Accession Number

CHEM011204

Identification

Common Name

2-Propenoic acid, 2-methyl-, homopolymer

Class

Small Molecule

Description

An alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group.

Contaminant Sources

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

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-2-propenoic acid	ChEBI
2-Methylacrylic acid	ChEBI
2-Methylenepropionic acid	ChEBI
2-Methylpropenoic acid	ChEBI
2-Methylpropensaeure	ChEBI
alpha-Methacrylic acid	ChEBI
alpha-Methylacrylic acid	ChEBI
Methacrylsaeure	ChEBI
Methakrylsaeure	ChEBI
Methylacrylic acid	ChEBI
2-Methyl-2-propenoate	Generator
2-Methylacrylate	Generator
2-Methylenepropionate	Generator
2-Methylpropenoate	Generator
a-Methacrylate	Generator
a-Methacrylic acid	Generator
alpha-Methacrylate	Generator
Α-methacrylate	Generator
Α-methacrylic acid	Generator
a-Methylacrylate	Generator
a-Methylacrylic acid	Generator
alpha-Methylacrylate	Generator
Α-methylacrylate	Generator
Α-methylacrylic acid	Generator
Methylacrylate	Generator
Methacrylate	Generator
Methacrylic acid, calcium salt	MeSH
Methacrylic acid, sodium salt	MeSH
Sodium methacrylate	MeSH

Chemical Formula

C₄H₆O₂

Average Molecular Mass

86.089 g/mol

Monoisotopic Mass

86.037 g/mol

CAS Registry Number

25087-26-7

IUPAC Name

2-methylprop-2-enoic acid

Traditional Name

methacrylic acid

SMILES

CC(=C)C(O)=O

InChI Identifier

InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)

InChI Key

CERQOIWHTDAKMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha,beta-unsaturated monocarboxylic acid (CHEBI:25219 )

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
logP	0.93	ChemAxon
pKa (Strongest Acidic)	4.85	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	21.65 m³·mol⁻¹	ChemAxon
Polarizability	8.38 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9000000000-bb999734fb4574780548	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-8a46621356d93992cdbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-7b7840a0b379a88fe1dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2fa3803e852c3f25b948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-df06ae42b78216342733	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-230b98717ec1d62e4c27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-e2e678221355c25dfd2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-9000000000-d7a0f8aaffc6486780a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-607ef0ce2be3ee0741d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b2ae96797452a018841f	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	splash10-000i-9000000000-203e124061735c8fb378	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e9422df076c0e9b5154e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0254514

FooDB ID

FDB004841

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Methacrylic_acid

Chemspider ID

3951

ChEBI ID

25219

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24227222

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24398912

2-Propenoic acid, 2-methyl-, homopolymer (CHEM011204)

Structure for CHEM011204: 2-Propenoic acid, 2-methyl-, homopolymer