(4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol

• ChemBase编号: 168536
• 分子式: C15H24O
• 平均质量: 220.35046
• 单一同位素质量: 220.18271539
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(C=C)(C)O)C
• Canonical SMILES: C=CC(/C=C/C1=C(C)CCCC1(C)C)(O)C
• InChI: InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3/b11-9+
• InChIKey: PZGYHDPZANRCSM-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
• IUPAC传统名: (4E)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-1,4-dien-3-ol
• 别名: (1E)-3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol; Ethylene-β-ionol

登记号

• CAS号: 59057-30-6
• PubChem SID: 162262668
• PubChem CID: 6436846

理论计算性质

• Acid pKa: 17.59957
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6973171
• LogD (pH = 7.4): 3.6973171
• Log P: 3.6973171
• 摩尔折射率: 71.8747 cm^3
• 极化性: 27.57377 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - E917540

α-Ionol derivative.