2-(4-methoxycyclohexa-1,4-dien-1-yl)(2H6)propan-2-ol

• ChemBase编号: 172938
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: C1C(=CCC(=C1)C(O)(C)C)OC
• Canonical SMILES: COC1=CCC(=CC1)C(O)(C)C
• InChI: InChI=1S/C10H16O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4,7,11H,5-6H2,1-3H3
• InChIKey: XMKIECVHJJJPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxycyclohexa-1,4-dien-1-yl)(^2H₆)propan-2-ol
• IUPAC传统名: 2-(4-methoxycyclohexa-1,4-dien-1-yl)(^2H₆)propan-2-ol
• 别名: 4-Methoxy-α,α-dimethyl-1,4-cyclohexadiene-1-methanol

登记号

• PubChem SID: 164228848
• PubChem CID: 71750074

理论计算性质

• Acid pKa: 18.634127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.88938344
• LogD (pH = 7.4): 0.8893835
• Log P: 0.8893835
• 摩尔折射率: 51.7504 cm^3
• 极化性: 19.247026 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - M262467

Intermediate used in the production of labelled Nabilone.