| Identification | Back Directory | [Name]
3-OXO-1-CYCLOHEXANECARBOXYLIC ACID 96 | [CAS]
16205-98-4 | [Synonyms]
3-Carboxycyclohexan-1-one
1-Carboxy-3-oxocyclohexane
3-oxocyclohexanecarboxylate
3-Ketocyclohexyl carboxylate
3-oxo-cyclohexanecarboxylic acid
Cyclohexanecarboxylic acid, 3-oxo-
O**3-OXO-1-CYCLOHEXANECARBOXYLIC ACID
3-OXO-1-CYCLOHEXANECARBOXYLIC ACID 96 | [Molecular Formula]
C7H10O3 | [MDL Number]
MFCD01320172 | [MOL File]
16205-98-4.mol | [Molecular Weight]
142.15 |
| Chemical Properties | Back Directory | [Melting point ]
76 °C | [Boiling point ]
309.7±35.0 °C(Predicted) | [density ]
1.233±0.06 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
solid | [pka]
4.72±0.20(Predicted) | [color ]
White | [InChI]
InChI=1S/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10) | [InChIKey]
WATQNARHYZXAGY-UHFFFAOYSA-N | [SMILES]
C1(C(O)=O)CCCC(=O)C1 |
| Hazard Information | Back Directory | [Uses]
3-Oxo-1-cyclohexanecarboxylic acid (3-oxocyclohexanecarboxylic acid) may be used in the preparation of 9-(4-chlorobenzoyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid by reacting with 4-chloro-N-(4-methoxyphenyl)benzohydrazide hydrochloride via Fischer indolization. | [General Description]
3-Oxo-1-cyclohexanecarboxylic acid is a cyclic keto acid that can be prepared starting from 2-acetoxy-1,4-ethoxycarbonylcyclohex-1-ne. | [Synthesis]
Preparation of Jones oxidizing reagent: Jones reagent was prepared by mixing sulfuric acid (30 mL), CrO3 (8.1 g) and H2O (30 mL) under ice/water bath conditions. The prepared Jones reagent was slowly added dropwise to a solution of 3-hydroxycyclohexane-1-carboxylic acid (11 g, 76.3 mmol, 1.00 eq.) in acetone (150 mL) over 30 min at 0 °C. After the dropwise addition was completed, the reaction mixture was stirred at room temperature for 2 hours. After completion of the reaction, the solid impurities were removed by filtration. The filtrate was extracted with dichloromethane (3 x 100 mL). The organic layers were combined, washed with brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure to give the crude 3-oxocyclohexane-1-carboxylic acid (8.7 g) as a yellow oil. | [References]
[1] Patent: WO2014/11902, 2014, A1. Location in patent: Paragraph 00282-00283
[2] Patent: WO2014/194242, 2014, A2. Location in patent: Paragraph 00353; 00355 |
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