propan-2-yl 3-oxobutanoate

Basic Information

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CAS Number

542-08-5

Molecular Formula

C7H12O3

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 Physical Properties

Melting Point

-27°C

Boiling Point

187°C

Water Solubility

Slightly miscible with water.

Refractive Index

n20/D 1.418

SMILES

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CC(C)OC(=O)CC(=O)C

InChI

InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3

InChIKey

GVIIRWAJDFKJMJ-UHFFFAOYSA-N

LogP

0.9170999999999999

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

138

Safety Information

View Safety Information

GHS Hazard Pictograms

H315

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

Synonyms & References

English

Q27256784
3-Oxobutyric Acid Isopropyl Ester
Isopropyl3-oxobutanoate
Acetoacetic Acid Isopropyl Ester
Isopropyl acetylacetate
I0826
Isopropyl acetoacetate, Lonza quality, >=99.0% (GC)
1-methylethyl acetoacetate
542-08-5
Isopropyl 3-oxobutanoate
UNII-38GTB2C6XC
3-Oxobutanoic acid 1-methylethyl ester
CS-0179766
MFCD00043933
AS-15049
38GTB2C6XC
ISOPROPYL ACETOACETATE [MI]
Isopropyl 3-Oxobutyrate
EN300-20863
FT-0621776
A830035
EINECS 208-798-4
DTXSID7060253
propan-2-yl 3-oxidanylidenebutanoate
3-oxo-butyric acid isopropyl ester
W-105657
propan-2-yl 3-oxobutanoate
AKOS000120809
NS00008512
Acetoacetic acid, isopropyl ester
ACETOACETIC ACID ISOPROPYL ESTE

MDL Number

MFCD00043933

Customs Code

2918300090

FAQ

What is propan-2-yl 3-oxobutanoate (CAS: 542-08-5)?

Propan-2-yl 3-oxobutanoate, also known as isopropyl 3-oxobutanoate, is an organic compound with the chemical formula C7H14O3. It is a colorless liquid with a pleasant odor, commonly used in chemical synthesis. The compound exhibits moderate solubility in water and is stable under normal conditions.

What are the main uses of propan-2-yl 3-oxobutanoate (CAS: 542-08-5)?

Propan-2-yl 3-oxobutanoate is primarily used in the pharmaceutical industry as an intermediate in drug synthesis. It also finds applications in research for developing new chemical compounds and in industrial processes for producing various derivatives. Its utility extends to flavor and fragrance development in the food industry.

Is propan-2-yl 3-oxobutanoate (CAS: 542-08-5) safe?

Propan-2-yl 3-oxobutanoate is generally considered safe when handled properly. However, it is advisable to use appropriate protective measures, such as gloves and ventilation, to avoid skin contact or inhalation. Safety data sheets recommend following standard chemical handling protocols to ensure safe use in laboratory and industrial settings.

How should propan-2-yl 3-oxobutanoate (CAS: 542-08-5) be stored?

Propan-2-yl 3-oxobutanoate should be stored in a cool, dry, and well-ventilated area, away from direct light. It is best kept in a sealed container made of materials compatible with the compound, such as glass or stainless steel. Storage at temperatures below 25°C and maintaining low humidity levels is recommended to ensure stability and prevent degradation.