4-acetylbutyric acid Property

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

Risk Statements 

36/38

Safety Statements 

26-36-24/25

WGK Germany 

3

TSCA 

Yes

HS Code 

29183000

Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H315Causes skin irritation

H319Causes serious eye irritation

Precautionary statements

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

P321Specific treatment (see … on this label).

P332+P313IF SKIN irritation occurs: Get medical advice/attention.

P337+P313IF eye irritation persists: Get medical advice/attention.

4-acetylbutyric acid Chemical Properties,Usage,Production

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