2-Cyanoethyl prop-2-enoate (CED0055226)

Record Information

Version

1.0

Creation Date

2016-05-22 04:53:24 UTC

Update Date

2026-08-23 14:17:51 UTC

Accession Number

CHEM018046

Identification

Common Name

2-Cyanoethyl prop-2-enoate

Class

Small Molecule

Description

2-Cyanoethyl prop-2-enoate is an organic compound with the chemical formula C6H7NO2 and an average molecular weight of 125.13 g/mol. 2-Cyanoethyl prop-2-enoate belongs to the acrylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is associated with 12 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, electric switches, electrodes, and conductors or conductive bodies characterised by the conductive materials, among four other sources. It is also released from building and construction sources, specifically fencing. Additionally, the compound is present in food preservation within the food, food processing and cookware sector, as well as in perfumes within detergents and soaps categorized under household cleaning and consumer products.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-CYANOETHYL acrylic acid	Generator
2-Cyanoethyl prop-2-enoic acid	Generator

Chemical Formula

C₆H₇NO₂

Average Molecular Mass

125.127 g/mol

Monoisotopic Mass

125.048 g/mol

CAS Registry Number

106-71-8

IUPAC Name

2-cyanoethyl prop-2-enoate

Traditional Name

2-cyanoethyl acrylate

SMILES

C=CC(=O)OCCC#N

InChI Identifier

InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2

InChI Key

AEPWOCLBLLCOGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Acrylic acids and derivatives

Direct Parent

Acrylic acid esters

Alternative Parents

Substituents

Acrylic acid ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	18.3 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.69	ChemAxon
logS	-0.83	ALOGPS
pKa (Strongest Basic)	-6.8	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	4	ChemAxon
Refractivity	31.82 m³·mol⁻¹	ChemAxon
Polarizability	12.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kdi-8900000000-6f80f9c388a67e3a43e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-9200000000-376a059884ba444c3b0b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-9000000000-acaa0f9a5f58457884a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-9500000000-bc59720d9a1ca423a87f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-9000000000-a49af312c58cee1f43b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9000000000-1d153f2ce27574d32803	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
233.0	Log mg/kg	[130:410]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
496	Fencing	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Succinate-semialdehyde dehydrogenase, mitochondrial	P51649	Humans	Predicted (SEA)	40.0924
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4710.73
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	3943.06
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	2745.59
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3156.79
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	2548.0
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	3032.85
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	29.6606
Click to view 3D structure	Folliculin-interacting protein 1	Q8TF40	Humans	Predicted (SEA)	42.8949
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5279.03
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	4861.76
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	5247.12
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	6038.45
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	4912.44
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	1700.07
Click to view 3D structure	Transcriptional enhancer factor TEF-5	Q99594	Humans	Predicted (SEA)	582.779
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	2039.57
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	3155.77
Click to view 3D structure	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	O67625	Aquifex aeolicus (strain VF5)	Predicted (SEA)	4.28171
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	2544.42
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	5684.39
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	7158.39
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	6914.02
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	1165.09
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	94.3533