methyl 2-oxocyclohexane-1-carboxylate

• ChemBase编号: 152227
• 分子式: C8H12O3
• 平均质量: 156.17908
• 单一同位素质量: 156.07864424
• SMILES: COC(=O)C1CCCCC1=O
• Canonical SMILES: COC(=O)C1CCCCC1=O
• InChI: InChI=1S/C8H12O3/c1-11-8(10)6-4-2-3-5-7(6)9/h6H,2-5H2,1H3
• InChIKey: JEENWEAPRWGXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxocyclohexane-1-carboxylate
• IUPAC传统名: methyl 2-oxocyclohexane-1-carboxylate
• 别名: 2-甲氧羰基环己酮; 环己酮-2-羧酸甲酯; 2-氧环己烷羧酸甲酯; 2-Methoxycarbonylcyclohexanone; Methyl cyclohexanone-2-carboxylate; Methyl 2-oxocyclohexanecarboxylate; 2-Oxocyclohexanecarboxylic Acid Methyl Ester; 2-(Methoxycarbonyl)cyclohexanone; 2-Carbomethoxycyclohexanone; Methyl 2-Cyclohexanonecarboxylate; Methyl 2-Oxo-1-cyclohexanecarboxylate; Methyl 2-Oxocyclohexylcarboxylate; Methyl 2-Oxocyclohexanecarboxylate

登记号

• CAS号: 41302-34-5
• EC号: 255-306-9
• MDL号: MFCD00077699
• Beilstein号: 510258
• PubChem SID: 24857439; 162246372
• PubChem CID: 170489

理论计算性质

• Acid pKa: 8.642583
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6017904
• LogD (pH = 7.4): 1.5781399
• Log P: 1.3687671
• 摩尔折射率: 39.3082 cm^3
• 极化性: 15.617719 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 50 °C/0.2 mmHg(lit.)
• 闪点: 192.2 °F; 89 °C
• 密度: 1.10 g/mL at 20 °C(lit.)
• 折射率: n20/D 1.483

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥90% (GC)
• 级别: technical
• Empirical Formula (Hill Notation): C8H12O3

详细说明

Sigma Aldrich - 29162

包装
10, 50 mL in glass bottle

Toronto Research Chemicals - M315040

Methyl 2-Oxocyclohexanecarboxylate is a novel intermediate for the preparation of TRPA1 antagonists for treatment of pain and other TRPA1-associated diseases.

参考文献

• Osborne, R., et al.: J. Med. Chem., 54, 6998 (2011)