2-phenylethyl acetate

• ChemBase编号: 111007
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: CC(=O)OCCc1ccccc1
• Canonical SMILES: CC(=O)OCCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenylethyl acetate
• IUPAC传统名: phenethyl acetate
• 别名: 醋酸苯乙酯; 乙酸2-苯基乙酯; 醋酸苯乙酯; 乙酸苯乙酯; 2-苯基乙酸乙酯; Acetic acid phenethyl ester; 2-Phenethyl acetate; β-PHENYLETHYL ACETATE; 2-Phenethyl acetate; 2-Phenylethyl acetate; Phenethyl acetate; Phenethyl acetate; 2-Phenylethyl acetate; Phenethyl acetate

登记号

• CAS号: 103-45-7
• EC号: 203-113-5
• MDL号: MFCD00008720
• Beilstein号: 638179
• PubChem SID: 24869676; 24901347; 24857476; 162096210; 24901346
• PubChem CID: 7654
• FEMA编号: 2857
• 欧洲委员会编号: 221
• Flavis Number: 9.031

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9356827
• LogD (pH = 7.4): 1.9356827
• Log P: 1.9356827
• 摩尔折射率: 46.7804 cm^3
• 极化性: 18.456137 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

• 熔点: -31°C
• 沸点: 231-233°C; 238-239 °C(lit.)
• 闪点: 105 °C; 107°C(225°F); 221 °F
• 密度: 1.029; 1.032 g/mL at 25 °C(lit.)
• 折射率: 1.4990; n20/D 1.498; n20/D 1.498(lit.)
• 蒸汽密度: 5.67 (vs air)
• 感官: apple; apricot; caramel; grape; honey; melon; citrus; fruity; pineapple; rose; sweet; wine-like; grape; honey; melon; fruity; floral; pineapple; rose; sweet; wine-like; citrus; vegetable

安全信息

• RTECS编号: AJ2220000
• 德国WGK号: 1
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves
• 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%; ≥99%; ≥99.0% (GC); 95+%; 98%; 99%
• 级别: FG; Halal; Kosher; natural; NI; purum
• 线性分子式: CH3COOCH2CH2C6H5

详细说明

MP Biomedicals - 05217379

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W285714

Biochem/physiol Actions
50ppm 时的味道
General description
天然存在：甜瓜、菠萝、葡萄、白兰地、北极莓、橄榄和莴苣。
包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W285706

Biochem/physiol Actions
50ppm 时的味道
Other Notes
天然存在：甜瓜、菠萝、葡萄、白兰地、北极莓、橄榄和莴苣。
包装
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 290580

包装
5, 250 mL in glass bottle