|
| | 4-acetylbutyric acid Basic information |
| Product Name: | 4-acetylbutyric acid | | Synonyms: | 5-Oxohexanoate;5-KETOHEXANOIC ACID;5-Ketohexanoic acid~5-Oxohexanoic acid;Ketohexanoicacid;γ-Acetylbutyric acid;4-Acetylbutyric acid,5-Ketohexanoic acid;RARECHEM AL BO 0242;5-Ketocaproic acid | | CAS: | 3128-06-1 | | MF: | C6H10O3 | | MW: | 130.14 | | EINECS: | 221-511-7 | | Product Categories: | | | Mol File: | 3128-06-1.mol |  |
| | 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.) | | Fp | >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) |
| Risk Statements | 36/38 | | Safety Statements | 26-36-24/25 | | WGK Germany | 3 | | TSCA | Yes | | HS Code | 29183000 |
| | 4-acetylbutyric acid Usage And Synthesis |
| Chemical Properties | Liquid | | 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 | | 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. | | 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 Preparation Products And Raw materials |
|
