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A13204

Sigma-Aldrich

4-Acetylbutyric acid

97%

Synonym(s):

5-Ketohexanoic acid

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About This Item

Linear Formula:
CH3CO(CH2)3CO2H
CAS Number:
3128-06-1
Molecular Weight:
130.14
EC Number:
221-511-7
MDL number:
MFCD00004412
UNSPSC Code:
12352100
PubChem Substance ID:
24890531
NACRES:
NA.22

Quality Level

100

Assay

97%

form

liquid

refractive index

n20/D 1.4451 (lit.)

bp

274-275 °C (lit.)

mp

13-14 °C (lit.)

density

1.09 g/mL at 25 °C (lit.)

SMILES string

CC(=O)CCCC(O)=O

InChI

1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

InChI key

MGTZCLMLSSAXLD-UHFFFAOYSA-N

Application

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

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
STBL1177
STBF4972V
STBF2931V
STBD4576V
STBD1710V

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A versatile and concise route to functionally substituted ?-butyrolactones and spiro-XXX-butyrolactones (lactone annelation)
Mandal AK and Jawalkar DG
Tetrahedron Letters, 27.1, 99-100 (1986)
Identification of 5-hydroxyhexanoic acid, 4-hydroxyheptanoic acid and 4-hydroxyoctanoic acid as new constituents of bacterial polyhydroxyalkanoic acids.
Valentin HE, et al.
Applied Microbiology and Biotechnology, 46(3), 261-267 (1996)
Jie Yao et al.
Water science and technology : a journal of the International Association on Water Pollution Research, 79(11), 2195-2202 (2019-07-19)
The monoterpene alcohol α-terpineol is extensively used as the foaming agent in mineral processing and can be released to environment along with the wastewater. This study evaluated the feasibility of eliminating α-terpineol in water by ultraviolet irradiation (UV) in combination
Jaroslav Kríz et al.
The journal of physical chemistry. B, 111(22), 6118-6126 (2007-05-15)
Experimental and theoretical evidence for the proximity effect as a basic mechanism of the hydrogen bond cooperativity was obtained in a model system. Hydrogen bond (HB) interaction between poly(4-vinylpyridine) (PVP) and selected acids as HB donors was studied using PFG
(2S, 6S, 8S)-2, 8-Dimethyl-1, 7-dioxaspiro [5.5] undecane: A natural spiroacetal lacking anomeric stabilisation
Chen J, et al.
Tetrahedron Asymmetry, 6.4, 967- 972 (1995)
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