2-Cyanoethyl 3-oxobutanoate

Basic Information

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CAS Number

65193-87-5

Molecular Formula

C7H9NO3

Molecular Weight

144.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Boiling Point

288.196℃ at 760 mmHg

SMILES

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CC(=O)CC(=O)OCCC#N

InChI

InChI=1S/C7H9NO3/c1-6(9)5-7(10)11-4-2-3-8/h2,4-5H2,1H3

InChIKey

SWJVFAOGXDGTCX-UHFFFAOYSA-N

LogP

0.9187

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

201

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

MFCD24687999
beta-Cyanoethyl acetoacetate
2-Cyanoethyl 3-Oxobutyrate
EN300-342542
A867712
cyanoethyl acetoacetate
9HMM9GC4TW
CS-0088550
2-cyanoethyl acetoacetate
(2-cyanoethyl) acetoacetate
SY047108
3-Bromopropionaldehydedimethylacetal
65193-87-5
SWJVFAOGXDGTCX-UHFFFAOYSA-N
CS-12346
AKOS024462966
2-Cyanoethyl 3-oxobutanoate
2-Cyanoethyl3-Oxobutyrate
SCHEMBL2566244
(2-cyanoethyl) 3-oxobutanoate
Butanoic acid, 3-oxo-, 2-cyanoethyl ester
AC1591
2-cyanoethy 3-oxobutanoate
Butanoic acid, 3-oxo-,2-cyanoethyl ester
2-Cyanoethyl Acetoacetate
6-cyano-3-oxohexanoate
LogP
3-Oxobutanoic acid 2-cyanoethyl ester
AX8294857
2-Cyanoethyl3-oxobutanoate

MDL Number

MFCD24687999

FAQ

What are the physical and chemical properties of 2-Cyanoethyl 3-oxobutanoate (CAS: 65193-87-5)?

2-Cyanoethyl 3-oxobutanoate is a white crystalline solid with a molecular weight of approximately 194.23 g/mol. It has limited water solubility and good solubility in organic solvents such as ethanol and acetone. Chemically, it is relatively stable but can undergo hydrolysis under alkaline conditions. It is used in various applications requiring its specific functional groups.

How is 2-Cyanoethyl 3-oxobutanoate (CAS: 65193-87-5) typically synthesized?

2-Cyanoethyl 3-oxobutanoate is typically synthesized via the esterification of 3-oxobutanoic acid with cyanoethyl alcohol. This process often employs sulfuric acid as a catalyst, and the reaction is carried out under mild conditions to achieve high yield and good selectivity.

What industries use 2-Cyanoethyl 3-oxobutanoate (CAS: 65193-87-5)?

2-Cyanoethyl 3-oxobutanoate finds application in pharmaceuticals for the synthesis of certain drug intermediates, as well as in the production of polymers and additives for enhancing the performance of semiconductors and sensors. Its unique functional groups make it valuable in materials science and chemical research.

What precautions should be taken when handling 2-Cyanoethyl 3-oxobutanoate (CAS: 65193-87-5)?

When handling 2-Cyanoethyl 3-oxobutanoate, it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated fume hood to minimize exposure. In case of spillage, use appropriate absorbent material and dispose of it according to local regulations. Always refer to the Safety Data Sheet (SDS) for detailed handling and disposal instructions.