(6Z)-6-(3-methoxybutylidene)-1,5,5-trimethylcyclohex-1-ene

• ChemBase编号: 172961
• 分子式: C14H24O
• 平均质量: 208.33976
• 单一同位素质量: 208.18271539
• SMILES: C1(CCC=C(/C/1=C\CC(C)OC)C)(C)C
• Canonical SMILES: COC(C/C=C/1\C(=CCCC1(C)C)C)C
• InChI: InChI=1S/C14H24O/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-5/h7,9,12H,6,8,10H2,1-5H3/b13-9+
• InChIKey: UJJLMWKISWEECA-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: (6Z)-6-(3-methoxybutylidene)-1,5,5-trimethylcyclohex-1-ene
• IUPAC传统名: (6Z)-6-(3-methoxybutylidene)-1,5,5-trimethylcyclohex-1-ene
• 别名: (6Z)-6-(3-Methoxybutylidene)-1,5,5-trimethylcyclohexene; 4-(2,6,6-trimethyl-2-cyclohexen-1-ylidene)-butan-2-methoxy; retro-Methyl-α-ionol

登记号

• CAS号: 945426-65-3
• PubChem SID: 164228871
• PubChem CID: 16752087

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5295177
• LogD (pH = 7.4): 3.5295177
• Log P: 3.5295177
• 摩尔折射率: 67.7276 cm^3
• 极化性: 26.03588 Å^3
• 极化表面积: 9.23 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: Chloroform
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - M262610

An intermediate for synthesizing β-Damascenone.

参考文献

• Campagnole, M., et al.: Syn. Comm., 37, 1077 (2007).