ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase编号: 112814
• 分子式: C12H18O3
• 平均质量: 210.26952
• 单一同位素质量: 210.12559444
• SMILES: CCOC(=O)C1CCC(=O)C(=C1C)CC
• Canonical SMILES: CCOC(=O)C1CCC(=O)C(=C1C)CC
• InChI: InChI=1S/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h10H,4-7H2,1-3H3
• InChIKey: IEYKXGXKWXIBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC传统名: ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• 别名: 3-乙基-2-甲基-4-氧-2-环己烯-1-羧酸乙酯; 4-乙氧甲酰基-2-乙基-3-甲基-2-环己基-1-酮; ETHYL HAGEMANN'S ESTER; 2-Ethyl-Hagemann's ester; 2-Ethyl-Hagemann’s ester; Ethyl 3-ethyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate; 4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one

登记号

• CAS号: 51051-65-1
• EC号: 256-936-7
• MDL号: MFCD00001579
• PubChem SID: 162097610; 24847771
• PubChem CID: 100071

理论计算性质

• Acid pKa: 19.142323
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2949448
• LogD (pH = 7.4): 2.2949448
• Log P: 2.2949448
• 摩尔折射率: 58.3384 cm^3
• 极化性: 22.704977 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >113 °C; >235.4 °F
• 密度: 1.037 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.488(lit.)

安全信息

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

产品相关信息

• 级别: technical grade
• 杂质: 10-40% methyl ester
• Empirical Formula (Hill Notation): C12H18O3

详细说明

MP Biomedicals - 05225992

MP Biomedicals Rare Chemical collection