ContaminantDB: Mono esters from 2-propenoic acid (generic)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:49:01 UTC

Update Date

2016-11-09 01:13:49 UTC

Accession Number

CHEM008615

Identification

Common Name

Mono esters from 2-propenoic acid (generic)

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-Propenoate	ChEBI
2-Propenoic acid, ion(1-)	ChEBI
Propenoate	ChEBI
2-Propenoic acid	Generator
2-Propenoate, ion(1-)	Generator
Propenoic acid	Generator
Acrylic acid	Generator
Acrylic acid, aluminum salt	MeSH
Vinylformic acid	MeSH
Acrylic acid, potassium salt	MeSH
Acrylic acid, silver salt	MeSH
Acrylic acid, magnesium salt	MeSH
Acrylic acid, fe (3+) salt	MeSH
Magnesium acrylate	MeSH
Acrylic acid, sodium salt	MeSH
Acrylic acid, zinc salt	MeSH
Acrylic acid, ca (2:1) salt, dihydrate	MeSH
Hystoacril	MeSH
Acrylic acid, ammonium salt	MeSH
Acrylic acid, cobalt (2+) salt	MeSH
Acrylic acid, ca (2:1) salt	MeSH

Chemical Formula

C₃H₃O₂

Average Molecular Mass

71.056 g/mol

Monoisotopic Mass

71.014 g/mol

CAS Registry Number

P-01-0085

IUPAC Name

prop-2-enoate

Traditional Name

acrylate

SMILES

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

InChI Identifier

InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1

InChI Key

NIXOWILDQLNWCW-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acids

Alternative Parents

Substituents

Acrylic acid
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:37080 )
a small molecule (ACRYLATE )

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	90.9 g/L	ALOGPS
logP	0.14	ALOGPS
logP	0.53	ChemAxon
logS	0.01	ALOGPS
pKa (Strongest Acidic)	4.72	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	28.13 m³·mol⁻¹	ChemAxon
Polarizability	6.05 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	splash10-00di-9000000000-82927fd455c6b645e261	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-7f808f7baf225867d045	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-d46031969107c352c4b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-d70d8b7538ddf8210fe4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-afd781ddba3401af75a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-e77cecfa3d98d9d5c6e9	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

Acrylate

Chemspider ID

Not Available

ChEBI ID

37080

PubChem Compound ID

25188

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

Mono esters from 2-propenoic acid (generic) (CHEM008615)

Structure for CHEM008615: Mono esters from 2-propenoic acid (generic)