1-phenylethan-1-one

• ChemBase编号: 4182
• 分子式: C8H8O
• 平均质量: 120.14852
• 单一同位素质量: 120.05751488
• SMILES: CC(=O)c1ccccc1
• Canonical SMILES: CC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenylethan-1-one
• IUPAC传统名: acetophenone
• 别名: 甲基苯基酮; 苯乙酮; Methyl phenyl ketone; Acetophenone; Phenyl methyl ketone; ACe; Phenylethanone; ACETOPHENONE

登记号

• CAS号: 98-86-2
• EC号: 202-708-7
• MDL号: MFCD00008724
• Beilstein号: 605842
• PubChem SID: 24844956; 24866389; 46507681; 160967614; 24900797; 24867853; 24890501
• PubChem CID: 7410
• CHEBI ID: 27632
• CHEMBL: 274467
• Chemspider ID: 7132
• DrugBank ID: DB04619
• FEMA编号: 2009
• KEGG ID: C07113
• 美国药典/FDA物质标识码: RK493WHV10
• 维基百科标题: Acetophenone
• 欧洲委员会编号: 138
• Flavis Number: 7.004

理论计算性质

JChem

• Acid pKa: 16.099924
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5308933
• LogD (pH = 7.4): 1.5308933
• Log P: 1.5308933
• 摩尔折射率: 36.4608 cm^3
• 极化性: 14.072966 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

ALOGPS 2.1

• Log P: 1.65
• LOG S: -1.95
• 溶解度: 1.36e+00 g/l

分子性质

理化性质

• 溶解度: 5.5 g/L at 25 °C; 12.2 g/L at 80 °C in water
• 熔点: 19-20 °C(lit.); 19–20 °C
• 沸点: 202 °C(lit.); 202 °C
• 闪点: 168.8 °F; 76 °C; 77 °C
• 自燃点: 1058 °F
• 密度: 1.028 g/cm3; 1.03 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.534; n20/D 1.534(lit.); n20/D 1.535
• 蒸汽压: 0.45 mmHg ( 25 °C); 1 mmHg ( 15 °C)
• 蒸汽密度: 4.1 (vs air); 4.14 (vs air)
• 转变温度: solidification point 19-20 °C
• 感官: almond; hawthorne; sweet; floral

安全信息

• RTECS编号: AM5250000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 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%; ≥98.0% (GC); ≥99.0% (GC); ≥99.5% (GC); 99%
• 级别: analytical standard; FG; Halal; Kosher; NI; puriss. p.a.; purum; ReagentPlus®
• 包装: ampule of 1 mL
• 杂质: ≤0.015% free acid (as CH3COOH); ≤0.3% water
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3COC6H5

详细说明

DrugBank - DB04619

Drug information: experimental

Sigma Aldrich - W200905

包装
1 kg in glass bottle
10kg 密闭钢桶包装；样品，1kg 玻璃瓶包装
1 sample in glass bottle
10, 25 kg in steel drum

Sigma Aldrich - A10701

包装
1 L in glass bottle
1 kg in glass bottle
2.5 L in poly bottle
5, 100 g in glass bottle
5, 100 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC