1-(4-methoxyphenyl)propan-2-one

• ChemBase编号: 69440
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: CC(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
• InChIKey: WFWKNGZODAOLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)propan-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)propan-2-one
• 别名: 对甲氧苯基丙酮; 4-甲氧基苯基丙酮; 4-甲氧基苯基丙酮; 对甲氧基苯基丙酮; 4-甲氧基苯乙酮; 1-(4-Methoxyphenyl)propan-2-one; 4-Methoxyphenylacetone 98%; 4-Methoxybenzyl methyl ketone; 4-Methoxyphenylacetone; 4-Methoxyphenylacetone; 1-(p-Methoxyphenyl)-2-propanone; 1-(4-methoxyphenyl)propan-2-one; 4-Methoxyphenylacetone; 1-(4-Methoxyphenyl)-2-propanone; p-Acetonylanisole; p-Anisylacetone; NSC 22983; NSC 46101

登记号

• CAS号: 122-84-9
• EC号: 204-578-7
• MDL号: MFCD00008773
• Beilstein号: 2044332
• PubChem SID: 24901239; 24851896; 24883593; 162035166
• PubChem CID: 31231
• FEMA编号: 2674
• 欧洲委员会编号: 2047
• Flavis Number: 7.087

理论计算性质

• Acid pKa: 15.819244
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7829484
• LogD (pH = 7.4): 1.7829484
• Log P: 1.7829484
• 摩尔折射率: 47.3799 cm^3
• 极化性: 18.438221 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

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Liquid
• 沸点: 145 °C/25 mmHg(lit.); 145°C at 25 mm Hg; 148-150°C/9mm; 266-268°C
• 闪点: 101°C(213°F); 102 °C; 215.6 °F
• 密度: 1.067; 1.067 g/mL at 25 °C(lit.); 1.069
• 折射率: 1.525; 1.5250; n20/D 1.525; n20/D 1.525(lit.)
• 感官: caramel; creamy; vanilla

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: UC2990000
• 德国WGK号: 2
• TSCA收录: false; 是
• 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: ≥95% (GC); ≥97%; 95+%; 98%
• 级别: Kosher; NI; technical
• 线性分子式: CH3OC6H4CH2COCH3
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - W267406

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

Sigma Aldrich - 199176

包装
10, 50 g in glass bottle

Toronto Research Chemicals - M265790

A volatile compound released by flowering plants to attractant insects

参考文献

• Guerrini, A., et al.: J. Agric. Food Chem., 54, 7778 (2006)
• Iwasaki, A., et al.: App. Microbiol. Biotechnol., 69, 499 (2006)