1-(2H5)phenylethan-1-one

• ChemBase编号: 138888
• 分子式: C8H8O
• 平均质量: 120.14852
• 单一同位素质量: 120.05751488
• SMILES: c1ccc(cc1)C(=O)C
• 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-(^2H₅)phenylethan-1-one
• IUPAC传统名: 1-(^2H₅)phenylethanone
• 别名: 苯乙酮(苯基)-d5; 苯乙酮-2′,3′,4′,5′,6′-d5; Acetophenone-2′,3′,4′,5′,6′-d5; Acetophenone-(phenyl-d5); 1-Phenylethanone-d5; 1-Feniletanone-d5; 1-(Phenyl-d5)-1-ethanone; 1-(Phenyl-d5)ethanone; Acetophenon-d5; Acetylbenzene-d5; Hypnon-d5; Hypnone-d5; Methyl (Phenyl-d5) Ketone; NSC 7635-d5; NSC 98542-d5; (Phenyl-d5) Methyl Ketone; Acetophenone-d5

登记号

• CAS号: 28077-64-7
• MDL号: MFCD00064446
• PubChem SID: 24859192; 162233139
• PubChem CID: 11457690

理论计算性质

• 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: 14.098033 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: Colourless Liquid
• 熔点: 19-20 °C(lit.)
• 沸点: 202 °C(lit.)
• 闪点: 168.8 °F; 76 °C
• 密度: 1.073 g/mL at 25 °C
• 折射率: n20/D 1.5335(lit.)
• 质量偏移: M+5

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H318
• GHS警示性声明: P280-P305 + P351 + P338

产品相关信息

• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 125.13 by atom % calculation
• 线性分子式: C6D5COCH3

详细说明

Sigma Aldrich - 319856

包装
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A164017

Deuterium labelled form of acetophenone, a reagent used in the production of fragrances and resin polymers.

参考文献

• Perez, D., et al.; Bioorg. Med. Chem., 17, 6914 (2009)
• Giet, J., et al.: J. Agric. Food Chem., 57, 6787 (2009)
• Dimoula, K., et al.: Biotechnol. J., 4, 712 (2009)