ContaminantDB: Substituted silyl methacrylate (generic)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:47:04 UTC

Update Date

2016-11-09 01:13:48 UTC

Accession Number

CHEM008500

Identification

Common Name

Substituted silyl methacrylate (generic)

Class

Small Molecule

Description

A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of methacrylic acid.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-2-propenoate	ChEBI
2-Methyl-2-propenoic acid, ion(1-)	ChEBI
Methacrylate anion	ChEBI
Methacrylate(1-)	ChEBI
2-Methyl-2-propenoic acid	Generator
2-Methyl-2-propenoate, ion(1-)	Generator
Methacrylic acid anion	Generator
Methacrylic acid(1-)	Generator
Methacrylic acid	Generator
2-Methylprop-2-enoic acid	Generator

Chemical Formula

C₄H₅O₂

Average Molecular Mass

85.083 g/mol

Monoisotopic Mass

85.030 g/mol

CAS Registry Number

P-08-0003

IUPAC Name

2-methylprop-2-enoate

Traditional Name

methacrylate

SMILES

CC(=C)C([O-])=O

InChI Identifier

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

InChI Key

CERQOIWHTDAKMF-UHFFFAOYSA-M

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid anion (CHEBI:25218 )
a small molecule (CPD-13859 )

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	87.6 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.93	ChemAxon
logS	-0.07	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	32.49 m³·mol⁻¹	ChemAxon
Polarizability	7.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-f667740e99b09787459a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000g-9000000000-de4b3e4c79fb307a4b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-08accf9bf0bd00838e3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a35472f3e04bd248e4b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a9f7a0cdb6d3ae57cebd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b3e45a5d9b3a997b398d	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

Not Available

FooDB ID

Not Available

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

Methacrylate

Chemspider ID

Not Available

ChEBI ID

25218

PubChem Compound ID

87595

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Substituted silyl methacrylate (generic) (CHEM008500)

Structure for CHEM008500: Substituted silyl methacrylate (generic)