12-(2H3)methyl(12,13,13,13-2H4)tridecanal

• ChemBase编号: 174423
• 分子式: C14H28O
• 平均质量: 212.37152
• 单一同位素质量: 212.21401552
• SMILES: C(CCCCCCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3
• InChIKey: OQWNKUAZQSLNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(^2H₃)methyl(12,13,13,13-^2H₄)tridecanal
• IUPAC传统名: 12-(^2H₃)methyl(12,13,13,13-^2H₄)tridecanal
• 别名: 12-Methyltridecanal-d7

登记号

• PubChem SID: 164230333
• PubChem CID: 71750641

理论计算性质

• Acid pKa: 15.555514
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.0512795
• LogD (pH = 7.4): 5.0512795
• Log P: 5.0512795
• 摩尔折射率: 66.9038 cm^3
• 极化性: 26.617151 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M331162

Labelled 12-Methyltridecanal (M331160). 12-Methyltridecanal (MT) was found in microorganisms samples isolated from beef.

参考文献

• Harfoot, C., et al.: The Rumen Microbial Ecosystem, 285 (1988)
• Vance, J., et al.: Biochim. Biophys. Acta, 1045, 128 (1988)
• Guth, H., et al.: J. Agric. Food Chem., 1994, 42, 2862 (1988)