1-(4-methylphenyl)ethan-1-one

• ChemBase编号: 85585
• 分子式: C9H10O
• 平均质量: 134.1751
• 单一同位素质量: 134.07316494
• SMILES: O=C(c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
• InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)ethan-1-one
• IUPAC传统名: P-methylacetophenone
• 别名: 对甲基苯乙酮; 4'-甲基苯乙酮; Methyl p-tolyl ketone; 4′-Methylacetophenone; 1-(p-tolyl)ethanone; 4'-Methylacetophenone; 1-(4-Methylphenyl)-1-ethanone; 1-(4-Methylphenyl)ethanone; 1-(4-Tolyl)ethanone; 1-Acetyl-4-methylbenzene; 1-p-Tolylethanone; 4-Acetyltoluene; 4-Methyl-1-acetylbenzene; 4-Methylhypnone; 4-Methylphenyl Methyl Ketone; 4'-Methylacetophenone; Melilotal; Methyl 4-Methylphenyl Ketone; NSC 9401; p-Acetyltoluene; p-Methylacetophenone; p-Tolyl Methyl Ketone; 1-(4-Methylphenyl)ethan-1-one; 4'-Methylacetophenone; 4-METHYLACETOPHENONE

登记号

• CAS号: 122-00-9
• EC号: 204-514-8
• MDL号: MFCD00008751
• Beilstein号: 606053
• PubChem SID: 24901243; 24896755; 24884065; 162072701
• PubChem CID: 8500
• FEMA编号: 2677
• 欧洲委员会编号: 156
• Flavis Number: 7.022

理论计算性质

• Acid pKa: 16.240688
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0443146
• LogD (pH = 7.4): 2.0443146
• Log P: 2.0443146
• 摩尔折射率: 41.502 cm^3
• 极化性: 15.839146 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colourless Oil
• 熔点: -19°C; 22-24 °C(lit.); 22-24°C
• 沸点: 224-226°C; 226 °C(lit.); 226°C
• 闪点: 179.6 °F; 82 °C; 82°C; 92°C(197°F)
• 密度: 1 g/ml; 1.005; 1.005 g/mL at 25 °C(lit.); 1.010
• 折射率: 1.5330; 1.5340; n20/D 1.533(lit.); n20/D 1.535
• 感官: hawthorne; fruity

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant
• RTECS编号: AM9463000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1325
• 德国WGK号: 1
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 22
• 安全公开号: 23-24/25; 36
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H228-H302; H301-H227; H302
• GHS警示性声明: P210; P210-P280-P301+P310-P321-P405-P501A
• 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 1325 4.1/PG 2
• 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: ~95%; ≥95%; ≥96.0% (GC); 95%; 96%
• 级别: FG; Halal; Kosher; NI; purum
• 线性分子式: CH3C6H4COCH3

详细说明

MP Biomedicals - 02190236

(Methyl p-tolyl ketone)
Purity: Approx. 95%
1 ml = approx. 1 g<~>

Sigma Aldrich - W267708

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

Sigma Aldrich - M26615

包装
1 kg in glass bottle
100, 500 g in glass bottle

Toronto Research Chemicals - M275305

4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.

参考文献

• Dwivedi, U.N. et al.: Acta Polym., 39, 596 (1988)
• Opdyke, D.L.J. et al.: Food Cosm. Toxicol., 12, 933 (1988)