| Identification | More | [Name]
5-Oxohexanoate | [CAS]
3128-06-1 | [Synonyms]
4-ACETYLBUTYRIC ACID
5-KETOHEXANOIC ACID
5-Oxohexanoate
5-OXOHEXANOIC ACID
RARECHEM AL BO 0242
5-Ketocaproic acid
5-oxo-hexanoicaci
delta-Ketocaproic acid
delta-Oxocaproic acid
gamma-Acetylbutyric acid
Hexanoic acid, 5-oxo-
5-Ketohexanoic acid~5-Oxohexanoic acid
Ketohexanoicacid
γ-Acetylbutyric acid | [EINECS(EC#)]
221-511-7 | [Molecular Formula]
C6H9O3- | [MDL Number]
MFCD00004412 | [Molecular Weight]
129.13 | [MOL File]
3128-06-1.mol |
| Chemical Properties | Back Directory | [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) | [form ]
Off-White Semi-Solid | [pka]
4.63±0.10(Predicted) | [color ]
Colorless to Red to Green | [Water Solubility ]
Slightly soluble in water, chloroform and methanol. | [BRN ]
385840 | [InChI]
1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) | [InChIKey]
MGTZCLMLSSAXLD-UHFFFAOYSA-N | [SMILES]
CC(=O)CCCC(O)=O | [CAS DataBase Reference]
3128-06-1(CAS DataBase Reference) | [NIST Chemistry Reference]
4-Acetylbutyric acid(3128-06-1) | [EPA Substance Registry System]
3128-06-1(EPA Substance) |
| Safety Data | Back Directory | [Risk Statements ]
R36/38:Irritating to eyes and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [TSCA ]
Yes | [HS Code ]
29183000 | [Storage Class]
10 - Combustible liquids |
| Hazard Information | Back Directory | [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
| [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: A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. | [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 |
|
| Company Name: |
J & K SCIENTIFIC LTD.
|
| Telephone: |
18210857532 18210857532 |
| Website: |
https://www.jkchemical.com |
| Company Name: |
Alfa Aesar
|
| Telephone: |
400-6106006 |
| Website: |
http://chemicals.thermofisher.cn |
| Company Name: |
Energy Chemical
|
| Telephone: |
400-0056266 |
| Website: |
www.energy-chemical.com |
| Company Name: |
Shanghai Ennopharm Co., Ltd.
|
| Telephone: |
+86 (21) 6435-5022 |
| Website: |
www.chemicalbook.com/ShowSupplierProductsList13640/0_EN.htm |
|