4-(hexyloxy)-2,3,6-trimethylphenol

• ChemBase编号: 169993
• 分子式: C15H24O2
• 平均质量: 236.34986
• 单一同位素质量: 236.17763001
• SMILES: c1(c(cc(c(c1C)C)OCCCCCC)C)O
• Canonical SMILES: CCCCCCOc1cc(C)c(c(c1C)C)O
• InChI: InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3
• InChIKey: ATMNQRRJNBCQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hexyloxy)-2,3,6-trimethylphenol
• IUPAC传统名: 4-(hexyloxy)-2,3,6-trimethylphenol
• 别名: 1-O-Hexyl-2,3,5-trimethylhydroquinone; HTHQ; 4-Hexyloxy-2,3,6-trimethylphenol; 4-(Hexyloxy)-2,3,6-trimethyl-phenol

登记号

• CAS号: 148081-72-5
• PubChem SID: 162264125
• PubChem CID: 119193

理论计算性质

• Acid pKa: 10.754616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2653074
• LogD (pH = 7.4): 5.2651186
• Log P: 5.26531
• 摩尔折射率: 72.7013 cm^3
• 极化性: 27.961489 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Pale Yellow Low Melting Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H325000

A novel phenolic antioxidant that showed strong antimutagenic activity against eight carcinogenic heterocyclic amines (HCA), produced during cooking processes. Its antimutagenic activity appeared to inhibit both metabolic activation of HCA and action on

参考文献

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• Hirsoe, M., et al.: Carcinogenesis, 16, 9, 2227 (1993)
• Hirsoe, M., et al.: Carcinogenesis, 16, 12, 3049 (1995)