ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase编号: 110152
• 分子式: C12H20O2
• 平均质量: 196.286
• 单一同位素质量: 196.14632988
• SMILES: CCOC(=O)C1C(C=C(C)C)C1(C)C
• Canonical SMILES: CCOC(=O)C1C(C1(C)C)C=C(C)C
• InChI: InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3
• InChIKey: VIMXTGUGWLAOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC传统名: ethyl chrysanthemate
• 别名: 2,2-二甲基-3-(2-甲基-1-丙烯基)环丙烷-1-羧酸乙酯; 除虫菊一羧酸乙酯; 菊酸乙酯; ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; 2,2-Dimethyl-3-(1-isobutenyl)cyclopropane-1-carboxylic acid ethyl ester; Chrysanthemum monocarboxylic acid ethyl ester; Ethyl chrysanthemate; Ethyl 2,2-dimethyl-3-(1-isobutenyl)cyclopropane-1-carboxylate; CHRYSANTHEMUM MONOCARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 97-41-6
• EC号: 202-579-7
• MDL号: MFCD00001304
• Beilstein号: 2045740
• PubChem SID: 24902026; 24847833; 162096367
• PubChem CID: 7334

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7038147
• LogD (pH = 7.4): 2.7038147
• Log P: 2.7038147
• 摩尔折射率: 57.7335 cm^3
• 极化性: 22.62521 Å^3
• 极化表面积: 26.3 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

• 沸点: 112 °C/10 mmHg(lit.); 112°C/10mm
• 闪点: 183.2 °F; 84 °C; 84°C(183°F)
• 密度: 0.906; 0.906 g/mL at 25 °C(lit.)
• 折射率: 1.4615; n20/D 1.461(lit.)
• 感官: wine-like; ethereal; herbaceous; sweet

安全信息

• RTECS编号: GZ1727000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38; R:36/37/38
• 安全公开号: 23-26-37-60; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H227-H303
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥95%; 95%
• 简要说明: 2 Isomers
• Empirical Formula (Hill Notation): C12H20O2
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - 128198

包装
100 g in glass bottle

Sigma Aldrich - W506109

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum