4-(2H5)ethylbenzene-1,2-diol

• ChemBase编号: 168466
• 分子式: C8H10O2
• 平均质量: 138.1638
• 单一同位素质量: 138.06807956
• SMILES: c1(ccc(cc1O)CC)O
• Canonical SMILES: CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
• InChIKey: HFLGBNBLMBSXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(^2H₅)ethylbenzene-1,2-diol
• IUPAC传统名: 4-(^2H₅)ethylbenzene-1,2-diol
• 别名: 4-(Ethyl-d5)-1,2-benzenediol; 4-(Ethyl-d5)pyrocatechol; 1-(Ethyl-d5)-3,4-benzenediol; 1-(Ethyl-d5)-3,4-dihydroxybenzene; (Ethyl-d5)catechol; (Ethyl-d5)pyrocatechol; 4-Ethylcatechol-d5

登记号

• CAS号: 1189508-64-2
• PubChem SID: 162262598
• PubChem CID: 45039194

理论计算性质

• Acid pKa: 9.523667
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3240643
• LogD (pH = 7.4): 2.320871
• Log P: 2.3241053
• 摩尔折射率: 39.662 cm^3
• 极化性: 15.217831 Å^3
• 极化表面积: 40.46 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 - E901762

Labelled 4-Ethylcatechol (E901760). 4-Ethylcatechol is one of the main phenolic off-flavour markers in French ciders.

参考文献

• Alonso-Salces, R., et al.: Anal. Bioanal. Chem., 379, 464 (2004)
• Xu, Y., et al.: J. Agr. Food Chemi., 55, 3051 (2004)