1,3-dimethoxy-5-[(2,2,3,3,4,4,5,5,5-2H9)pentyl]benzene

• ChemBase编号: 175865
• 分子式: C13H20O2
• 平均质量: 208.2967
• 单一同位素质量: 208.14632988
• SMILES: c1(cc(cc(c1)CCCCC)OC)OC
• Canonical SMILES: CCCCCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3/h8-10H,4-7H2,1-3H3
• InChIKey: LSPSEUBXQFHRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethoxy-5-[(2,2,3,3,4,4,5,5,5-^2H₉)pentyl]benzene
• IUPAC传统名: 1,3-dimethoxy-5-[(2,2,3,3,4,4,5,5,5-^2H₉)pentyl]benzene
• 别名: 1,3-Dimethoxy-5-pentyl-benzene-d9; 1,3-Dimethoxy-5-pentylbenzene-d9; 3,5-Dimethoxyamylbenzene-d9; 5-Pentylresorcinol Dimethyl Ether-d9; Di-O-methylolivetol-d9; Olivetol Dimethyl Ether-d9

登记号

• CAS号: 137125-91-8
• PubChem SID: 164231775
• PubChem CID: 12346742

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9495993
• LogD (pH = 7.4): 3.9495993
• Log P: 3.9495993
• 摩尔折射率: 62.4296 cm^3
• 极化性: 24.501083 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - O533012

An intermediate in various syntheses of labelled tetrahydrocannabinol.

参考文献

• Bailey, K., et al.: Biochem. Pharmacol., 22, 2780 (1973)
• Poldy, J., et al.: Org. Biomol. Chem., 7, 4296 (1973)