ethyl 4-methyl-2-oxocyclohexane-1-carboxylate

• ChemBase编号: 111954
• 分子式: C10H16O3
• 平均质量: 184.23224
• 单一同位素质量: 184.10994437
• SMILES: CCOC(=O)C1CCC(C)CC1=O
• Canonical SMILES: CCOC(=O)C1CCC(CC1=O)C
• InChI: InChI=1S/C10H16O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h7-8H,3-6H2,1-2H3
• InChIKey: FFVHHWOJYFCNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-oxocyclohexane-1-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-oxocyclohexane-1-carboxylate
• 别名: 4-甲基-2-氧代-1-环己烷羧酸乙酯; 乙基-4-甲基-2-环己酮-1-羧酸酯; ETHYL-4-METHYL-2-CYCLOHEXANONE-1-CARBOXYLATE; 4-Methyl-2-oxocyclohexanecarboxylic acid ethyl ester; NSC 84213; Ethyl 4-methyl-2-oxo-1-cyclohexanecarboxylate; Ethyl 4-methyl-2-cyclohexanone-1-carboxylate

登记号

• CAS号: 13537-82-1
• EC号: 236-910-1
• MDL号: MFCD00001632
• PubChem SID: 162097328; 24894521
• PubChem CID: 98162

理论计算性质

• Acid pKa: 8.148942
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2449617
• LogD (pH = 7.4): 2.1753016
• Log P: 2.0125942
• 摩尔折射率: 48.6054 cm^3
• 极化性: 19.279125 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 128-132 °C/32 mmHg(lit.)
• 闪点: >113 °C; >235.4 °F
• 密度: 1.045 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.473(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 杂质: 10% methyl ester
• 线性分子式: CH3C6H8(=O)CO2C2H5

详细说明

MP Biomedicals - 05221941

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E35702

包装
5, 25 g in glass bottle
Application
Reactant involved in:
• Hydroxylation / oxidative chlorination with hydrogen peroxide1
• Heterocyclization2
• Cyclization of generated dianions followed by dehydrogenation3
• Palladium-catalyzed isomerization4
• Regioselective cyclizations5
• Vinylogous Michael reactions6