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

• ChemBase编号: 109607
• 分子式: C10H14O3
• 平均质量: 182.21636
• 单一同位素质量: 182.09429431
• SMILES: CCOC(=O)C1CCC(=O)C=C1C
• Canonical SMILES: CC1=CC(=O)CCC1C(=O)OCC
• InChI: InChI=1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3
• InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC传统名: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate; hagemann's ester
• 别名: 4-乙氧基羰基-3-甲基-2-环己烯-1-酮; Hagemann 酯; 2-甲基-4-羰基-2-环己烯-1-羧酸乙酯; 4-CARBETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONE; Hagemann’s ester; Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate; 4-Carbethoxy-3-methyl-2-cyclohexen-1-one; Hagemann's ester

登记号

• CAS号: 487-51-4
• EC号: 207-657-4
• MDL号: MFCD00001582
• Beilstein号: 1371741
• PubChem SID: 24892746; 162095332; 24885722
• PubChem CID: 79020
• Chemspider ID: 71353
• 维基百科标题: Hagemann's_ester

理论计算性质

• Acid pKa: 17.163115
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6881589
• LogD (pH = 7.4): 1.6881589
• Log P: 1.4548255
• 摩尔折射率: 49.3803 cm^3
• 极化性: 19.032686 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: 268-272 °C(lit.); 268–272 °C
• 闪点: 113 °C; 235.4 °F
• 密度: 1.078 g/mL; 1.078 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.488; n20/D 1.488(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥90% (GC); 90%
• 级别: technical; technical grade
• Empirical Formula (Hill Notation): C10H14O3

详细说明

MP Biomedicals - 05211799

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C5009

包装
100 g in glass bottle