1-[4-(2-methylpropyl)phenyl]ethan-1-one

• ChemBase编号: 79598
• 分子式: C12H16O
• 平均质量: 176.25484
• 单一同位素质量: 176.12011513
• SMILES: O=C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
• InChIKey: KEAGRYYGYWZVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpropyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(2-methylpropyl)phenyl]ethanone
• 别名: 4'-异丁基苯乙酮; 1-[4-(2-Methylprop-1-yl)phenyl]ethan-1-one; 1-(4-Isobutylphenyl)ethan-1-one; 4'-Isobutylacetophenone; 4'-Isobutylacetophenone; 1-[4-(2-Methylpropyl)phenyl]ethanone; 1-Acetyl-4-isobutylbenzene; 1-[4-(2-Methylpropyl)phenyl]-1-ethanone; 4-(2-Methylpropyl)acetophenone; NSC 173015; p-Acetylisobutylbenzene; p-Isobutylacetophenone; p-Isobutylphenyl Methyl Ketone; 4-IBAP; 1-[4-(2-methylpropyl)phenyl]ethan-1-one

登记号

• CAS号: 38861-78-8
• EC号: 254-159-8
• MDL号: MFCD00027393
• Beilstein号: 1935275
• PubChem SID: 162044361
• PubChem CID: 93214

理论计算性质

• Acid pKa: 16.220652
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2204711
• LogD (pH = 7.4): 3.2204711
• Log P: 3.2204711
• 摩尔折射率: 55.2526 cm^3
• 极化性: 21.376717 Å^3
• 极化表面积: 17.07 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: Clear Colourless Oil
• 沸点: 268°C
• 闪点: >100°C; 54°C(129°F)
• 密度: 0.952
• 折射率: 1.5180
• 疏水性(logP): 3.537

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant/Light Sensitive/Air Sensitive/Store under Argon
• 联合国危险货物编号: UN1224
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 10
• TSCA收录: 是
• GHS危险品标识: GHS02
• GHS危险声明: H226
• GHS警示性声明: P210-P241-P280-P303+P361+P353-P403+P235-P501A

产品相关信息

• 纯度: 95%; 97%

详细说明

Toronto Research Chemicals - I780065

A degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.

参考文献

• Reynolds, D., et al.: Pharm. Technol., 26, 48 (2002)
• Wasylaschuk, W., et al.: J. Pharm. Sci., 96, 106 (2002)