1-phenylethyl acetate

• ChemBase编号: 110520
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: CC(OC(=O)C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)OC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: QUMXDOLUJCHOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylethyl acetate
• IUPAC传统名: methylphenylcarbinyl acetate
• 别名: 乙酸苏合香酯; 醋酸α-甲基苄酯; Styrallyl acetate; α-Methylbenzyl acetate; α-METHYLBENZYL ACETATE; 1-Phenylethyl acetate

登记号

• CAS号: 93-92-5
• EC号: 202-288-5
• MDL号: MFCD00008858
• PubChem SID: 24901251; 162096448
• PubChem CID: 62341
• FEMA编号: 2684
• 欧洲委员会编号: 573
• Flavis Number: 9.178

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0635965
• LogD (pH = 7.4): 2.0635965
• Log P: 2.0635965
• 摩尔折射率: 46.4442 cm^3
• 极化性: 18.451956 Å^3
• 极化表面积: 26.3 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: 94-95 °C/12 mmHg(lit.)
• 闪点: 195.8 °F; 91 °C
• 密度: 1.028 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.494(lit.)
• 感官: apple; apricot; gardenia; green; pineapple; plum

安全信息

• RTECS编号: DO9410000
• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; 95+%
• 级别: FG; Halal; Kosher; NI
• 线性分子式: CH3CO2CH(CH3)C6H5

详细说明

MP Biomedicals - 05215387

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W268402

包装
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum