ContaminantDB: Methyl cyanoacetate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:44 UTC

Update Date

2026-08-22 17:36:42 UTC

Accession Number

CHEM009128

Identification

Common Name

Methyl cyanoacetate

Class

Small Molecule

Description

Methyl cyanoacetate is an organic compound with the chemical formula C4H5NO2 and an average molecular weight of 99.09 g/mol. Methyl cyanoacetate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from six recorded sources. These include drinking water and water supply systems, specifically drinking water, as well as food preservation within food, food processing, and cookware. Additionally, it is found in household cleaning and consumer products, such as perfumes used within soaps and detergents, and in electrical and electronic equipment, specifically electrodes, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials. The recorded route of exposure for this compound is oral.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Cyanoacetic acid, methyl ester	ChEBI
Cyanoacetic acid methyl ester	ChEBI
Malonic methyl ester nitrile	ChEBI
Methyl cyanoethanoate	ChEBI
2-Cyanoacetate, methyl ester	Generator
Cyanoacetate methyl ester	Generator
Methyl cyanoethanoic acid	Generator
Methyl cyanoacetic acid	Generator
Methyl 2-cyanoacetic acid	Generator

Chemical Formula

C₄H₅NO₂

Average Molecular Mass

99.089 g/mol

Monoisotopic Mass

99.032 g/mol

CAS Registry Number

105-34-0

IUPAC Name

methyl 2-cyanoacetate

Traditional Name

methyl cyanoacetate

SMILES

COC(=O)CC#N

InChI Identifier

InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3

InChI Key

ANGDWNBGPBMQHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Methyl ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkyl cyanoacetate ester (CHEBI:51928 )

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	21.3 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.13	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.74 m³·mol⁻¹	ChemAxon
Polarizability	9.15 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	splash10-0gb9-9600000000-28ad65e74bb7a50d8b66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-9600000000-077ad8b574f4bc1fb249	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-097afd06d4d95eac4997	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-df77e572504b6090d210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9000000000-f29fd34abe1aa8784809	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-feb409ab299881c52d00	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

51928

PubChem Compound ID

7747

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

Methyl cyanoacetate (CHEM009128)

Structure for CHEM009128: Methyl cyanoacetate