ContaminantDB: 2-Propenoic acid, 2-methyl-, 2,2,2-trifluoroethyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:20 UTC

Update Date

2016-11-09 01:14:28 UTC

Accession Number

CHEM011957

Identification

Common Name

2-Propenoic acid, 2-methyl-, 2,2,2-trifluoroethyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2,2-Trifluoroethyl 2-methylprop-2-enoic acid	Generator
2,2,2-Trifluoroethyl methacrylate	MeSH
TFEMA	MeSH
2,2,2-TRIFLUOROETHYL methacrylic acid	Generator

Chemical Formula

C₆H₇F₃O₂

Average Molecular Mass

168.115 g/mol

Monoisotopic Mass

168.040 g/mol

CAS Registry Number

352-87-4

IUPAC Name

2,2,2-trifluoroethyl 2-methylprop-2-enoate

Traditional Name

2,2,2-trifluoroethyl 2-methylprop-2-enoate

SMILES

CC(=C)C(=O)OCC(F)(F)F

InChI Identifier

InChI=1S/C6H7F3O2/c1-4(2)5(10)11-3-6(7,8)9/h1,3H2,2H3

InChI Key

QTKPMCIBUROOGY-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
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	2.53 g/L	ALOGPS
logP	1.56	ALOGPS
logP	2.26	ChemAxon
logS	-1.8	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	4	ChemAxon
Refractivity	31.87 m³·mol⁻¹	ChemAxon
Polarizability	12.83 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-8f3b937239cf538c4a47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-7900000000-156e95a5063ce5aabb27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-6cf1a0f4cda2c756fa2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-ad4633d1f1b64f42c23d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-ff89f0af59cbcec3ca85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-2900000000-3064a0d3d2723cd4fa59	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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9608

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

2-Propenoic acid, 2-methyl-, 2,2,2-trifluoroethyl ester (CHEM011957)

Structure for CHEM011957: 2-Propenoic acid, 2-methyl-, 2,2,2-trifluoroethyl ester