2-methyl(1-13C)prop-2-enal

• ChemBase编号: 172591
• 分子式: C4H6O
• 平均质量: 71.08249484
• 单一同位素质量: 71.04521965
• SMILES: C(=C)([13CH]=O)C
• Canonical SMILES: CC(=C)[13CH]=O
• InChI: InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3/i3+1
• InChIKey: STNJBCKSHOAVAJ-LBPDFUHNSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl(1-^1^3C)prop-2-enal
• IUPAC传统名: 2-methyl(1-^1^3C)prop-2-enal
• 别名: 2-Methyl-2-propenal-1-13C; Methacrylaldehyde-13C; 2-Methylacrolein-13C; 2-Methylenepropanal-13C; 2-Methylpropenal-13C; Isobutenal-13C; Methacrylic Aldehyde-13C; Methylacrolein-13C; Methylacrylaldehyde-13C; NSC 8260-13C; α-Methacrolein-13C; α-Methylacrolein-13C; α-Methylacrylaldehyde-13C; Methacrolein-13C

登记号

• CAS号: 1119514-41-8
• PubChem SID: 164228501
• PubChem CID: 71749931

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.76988155
• LogD (pH = 7.4): 0.76988155
• Log P: 0.76988155
• 摩尔折射率: 20.7231 cm^3
• 极化性: 7.9271245 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

详细说明

Toronto Research Chemicals - M258807

A labelled unsaturated aldehyde used in the manufacture of polymers and synthetic resin. Cancer studies revealed consumption and release of this volatile organic compound in human small cell lung cancer line, a potential cancer biomarker.

参考文献

• Sponring, A. et al.: Cancer Biomarkers, 7, 153 (2010)
• Ligor, M. et al.; Clin. Chem. Lab. Med., 47, 550 92009);