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4-acetylbutyric acid

4-acetylbutyric acid structure

CAS No:
3128-06-1
Formula:
C6H10O3
Chemical Name:
4-acetylbutyric acid
Synonyms:
5-Oxohexanoate;5-OXOHEXANOIC ACID;5-KETOHEXANOIC ACID;4-ACETYLBUTYRIC ACID;5-Ketohexanoic acid~5-Oxohexanoic acid;Ketohexanoicacid;γ-Acetylbutyric acid;4-Acetylbutyric acid,5-Ketohexanoic acid
Categories:
Chemical Reagents > Organic Reagents

Description

Liquid

5-oxohexanoic 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.

4-acetylbutyric acid Basic Attributes

Molecular Weight：

130.14

Exact Mass：

130.14

BRN：

385840

EC Number：

221-511-7

UNII：

RO0W8YUJ2W

NSC Number：

5281

TSCA：

TSCA listed

DSSTox ID：

DTXSID9062855

Color/Form：

Colorless to Red to Green

HScode：

29183000

Characteristics

PSA：

54.37000

XLogP3：

-0.3

Density：

1.09 g/mL at 25 °C(lit.)

Melting Point：

13-14 °C(lit.)

Boiling Point：

274-275 °C(lit.)

Flash Point：

>230 °F

Refractive Index：

n20/D1.4451(lit.)

Water Solubility：

Slightly soluble in water, chloroform and methanol.

PKA：

4.63±0.10(Predicted)

Critical Temperature & Pressure：

Sealed in dry,Room Temperature

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/38

safety instructions：

26-36-24/25

Precautionary statement(s)：

P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

Hazard Statements：

36/38

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-acetylbutyric acid Use and Manufacturing

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.

4-Acetylbutyric acid may be used in the preparation of the following compounds:5-hydroxyhexanoic acid6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanonesubstituted N-aminolactams(±)-5-methyl-δ-valerolactoneCrystal Structure of T.th. HB8 O-acetylserine sulfhydrylase Complexed with 4-Acetylbutyric acid

Manufacturing Info：

Hexanoic acid, 5-oxo-: INACTIVE

Use Classification：

Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Computed Properties

Molecular Weight:130.14
XLogP3:-0.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:130.062994177
Monoisotopic Mass:130.062994177
Topological Polar Surface Area:54.4
Heavy Atom Count:9
Complexity:118
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Glucose

Acetic acid

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