ethyl 3-methyl-3-phenyloxirane-2-carboxylate

• ChemBase编号: 110404
• 分子式: C12H14O3
• 平均质量: 206.23776
• 单一同位素质量: 206.09429431
• SMILES: CCOC(=O)C1OC1(C)c1ccccc1
• Canonical SMILES: CCOC(=O)C1OC1(C)c1ccccc1
• InChI: InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
• InChIKey: LQKRYVGRPXFFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-methyl-3-phenyloxirane-2-carboxylate
• IUPAC传统名: ethyl methylphenylglycidate
• 别名: 十六醛; 3-甲基-3-苯基缩水甘油酸乙酯; 3-甲基-3-苯基缩水甘油酸乙酯,顺式+反式; Ethyl methylphenylglycidate; Strawberry aldehyde; Aldehyde C-16; Ethyl methylphenylglycidate; Ethyl 3-methyl-3-phenylglycidate; ETHYL β-METHYL-β-PHENYLGLYCIDATE; 3-Methyl-3-phenylglycidic acid ethyl ester; 3-Phenyl-2,3-epoxybutyric acid ethyl ester; Ethyl 3-methyl-3-phenylglycidate, cis + trans

登记号

• CAS号: 77-83-8
• EC号: 201-061-8
• MDL号: MFCD00022338
• Beilstein号: 12299
• PubChem SID: 24901091; 162096986
• PubChem CID: 6501
• FEMA编号: 2444
• 维基百科标题: Ethyl_methylphenylglycidate
• 欧洲委员会编号: 6002
• Flavis Number: 16.015

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2104828
• LogD (pH = 7.4): 2.2104828
• Log P: 2.2104828
• 摩尔折射率: 55.3121 cm^3
• 极化性: 22.101767 Å^3
• 极化表面积: 38.83 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

• 溶解度: Insoluble in water
• 外观: Colorless to pale yellow liquid
• 熔点: 7–8 °C
• 沸点: 272°C; 272-275 °C(lit.); 272–275 °C; 272-275°C
• 闪点: 100.4 °F; 134°C(273°F); 38 °C
• 密度: 1.044; 1.044 g/ml; 1.087 g/mL at 25 °C(lit.); 1.09-1.10 g/cm^3
• 折射率: 1.5050; n20/D 1.505(lit.)
• 感官: strawberry; sweet

安全信息

• RTECS编号: MW5250000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 10-36/37/38
• 安全公开号: 16-26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335; H303
• GHS警示性声明: P261-P305 + P351 + P338; P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (182.60)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; 98%
• 级别: Kosher
• Empirical Formula (Hill Notation): C12H14O3

详细说明

MP Biomedicals - 05214864

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W244406

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum