ContaminantDB: Methyl methacrylate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:36 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004059

Identification

Common Name

Methyl methacrylate

Class

Small Molecule

Description

An enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV 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
2-(Methoxycarbonyl)-1-propene	ChEBI
2-Methyl-2-propenoic acid methyl ester	ChEBI
2-Methylacrylic acid methyl ester	ChEBI
Methacrylate de methyle	ChEBI
Methacrylic acid methyl ester	ChEBI
Methacrylsaeuremethyl ester	ChEBI
Methyl 2-methyl-2-propenoate	ChEBI
Methyl 2-methylacrylate	ChEBI
Methyl 2-methylpropenoate	ChEBI
Methyl alpha-methylacrylate	ChEBI
Methyl methylacrylate	ChEBI
Methyl-methacrylat	ChEBI
Methylmethacrylate	ChEBI
MMA	ChEBI
2-Methyl-2-propenoate methyl ester	Generator
2-Methylacrylate methyl ester	Generator
Methacrylic acid de methyle	Generator
Methacrylate methyl ester	Generator
Methyl 2-methyl-2-propenoic acid	Generator
Methyl 2-methylacrylic acid	Generator
Methyl 2-methylpropenoic acid	Generator
Methyl a-methylacrylate	Generator
Methyl a-methylacrylic acid	Generator
Methyl alpha-methylacrylic acid	Generator
Methyl α-methylacrylate	Generator
Methyl α-methylacrylic acid	Generator
Methyl methylacrylic acid	Generator
Methylmethacrylic acid	Generator
Methyl methacrylic acid	Generator
Bone cement, zimmer	MeSH
Bone cements, zimmer	MeSH
Cement, zimmer bone	MeSH
Cements, zimmer bone	MeSH
Cranioplast	MeSH
Cranioplasts	MeSH
Kallocryl	MeSH
Kallocryl a	MeSH
Kallocryls	MeSH
Metaplex	MeSH
Metaplices	MeSH
Methacrylate methyl monomer	MeSH
Methacrylate methyl monomers	MeSH
Methyl monomer, methacrylate	MeSH
Methyl monomer, methylmethacrylate	MeSH
Methyl monomers, methacrylate	MeSH
Methyl monomers, methylmethacrylate	MeSH
Methylmethacrylate methyl monomer	MeSH
Methylmethacrylate methyl monomers	MeSH
Monomer, methacrylate methyl	MeSH
Monomer, methylmethacrylate methyl	MeSH
Monomers, methacrylate methyl	MeSH
Monomers, methylmethacrylate methyl	MeSH
Simplex p	MeSH
Sintex	MeSH
Sintices	MeSH
Zimmer bone cement	MeSH
Zimmer bone cements	MeSH
Polymethyl methacrylic acid	Generator, HMDB
2-Methyl-acrylic acid methyl ester	HMDB
2-Propenoic acid, 2-methyl-, methyl ester	HMDB
Acrylic acid, 2-methyl-, methyl ester	HMDB
Methyl ester OF 2-methyl-2-propenoic acid	HMDB

Chemical Formula

C₅H₈O₂

Average Molecular Mass

100.116 g/mol

Monoisotopic Mass

100.052 g/mol

CAS Registry Number

80-62-6

IUPAC Name

methyl 2-methylprop-2-enoate

Traditional Name

methyl methacrylate

SMILES

COC(=O)C(C)=C

InChI Identifier

InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

InChI Key

VVQNEPGJFQJSBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Enoate esters

Alternative Parents

Substituents

Enoate ester
Methyl ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enoate ester (CHEBI:34840 )

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	50.5 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.31	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	26.42 m³·mol⁻¹	ChemAxon
Polarizability	10.47 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)	splash10-00kf-9000000000-77a257ba815641d19301	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-88f058bfbf5b9ed8387e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9200000000-598b3051ae73088545da	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00kf-9000000000-77a257ba815641d19301	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9100000000-88f058bfbf5b9ed8387e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9200000000-598b3051ae73088545da	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-c7de093e2ae146122642	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-2413b648229b3e94869a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udl-9700000000-81822add10a210995745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-23cdc552bf98ca51da6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-4484d04b7eb3d4bfc616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-790ff6ef8153c5b6c655	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gba-9000000000-5bccf026b5962d862db1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-5289cc75fe7aae11de79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-5289cc75fe7aae11de79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-55bbf42d9273089147db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-9100000000-976d084532324d224dcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c0c1a83d7de830926fec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-0842bd2bca109064cfcd	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum