4-acetylbutyric acid Chemical Properties

Melting point:

13-14 °C(lit.)

Boiling point:

274-275 °C(lit.)

Density 

1.09 g/mL at 25 °C(lit.)

refractive index 

n20/D 1.4451(lit.)

Flash point:

>230 °F

storage temp. 

Sealed in dry,Room Temperature

solubility 

Chloroform (Slightly), Methanol (Slightly)

pka

4.63±0.10(Predicted)

form 

Off-White Semi-Solid

color 

Colorless to Red to Green

Water Solubility 

Slightly soluble in water, chloroform and methanol.

BRN 

385840

CAS DataBase Reference

3128-06-1(CAS DataBase Reference)

NIST Chemistry Reference

4-Acetylbutyric acid(3128-06-1)

EPA Substance Registry System

Hexanoic acid, 5-oxo- (3128-06-1)

Safety Information

Risk Statements 

36/38

Safety Statements 

26-36-24/25

WGK Germany 

3

TSCA 

Yes

HS Code 

29183000

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

4-acetylbutyric acid Usage And Synthesis

Chemical Properties

Liquid

Uses

4-Acetylbutyric acid is used in the synthesis of selective indomethacin analogues for AKR1C3 inhibition in the treatment of castrate-resistant prostate cancer. It is also used to prepare PARP inhibitors for the treatment of cancer.

Uses

4-Acetylbutyric acid may be used in the preparation of the following compounds:
5-hydroxyhexanoic acid
6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanone
substituted N-aminolactams
(±)-5-methyl-δ-valerolactone
Crystal Structure of T.th. HB8 O-acetylserine sulfhydrylase Complexed with 4-Acetylbutyric acid

Definition

ChEBI: 4-acetylbutyric acid is a medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.

Synthesis Reference(s)

Synthetic Communications, 10, p. 205, 1980 DOI: 10.1080/00397918008064223
Tetrahedron, 41, p. 2163, 1985 DOI: 10.1016/S0040-4020(01)96588-3

4-acetylbutyric acid(3128-06-1)Related Product Information

• Indole-3-butyric acid
• Allyl hexanoate
• EPA
• Methyl hexanoate
• CELLULOSE ACETATE BUTYRATE
• 4-Aminobutyric acid
• Folic acid
• 6-Aminocaproic acid
• Chlorambucil
• Hexyl hexanoate
• Butyric Acid
• Citric acid
• Hydrocortisone-17-butyrate
• Ethyl Hexanoate
• Ascoric Acid
• 4-BENZOYLBUTYRIC ACID
• Ethyl 4-acetylbutyrate
• DIETHYL 2-ACETYLGLUTARATE