(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)(1,2-13C2)nona-2,4,6,8-tetraenenitrile

• ChemBase编号: 177459
• 分子式: C20H27N
• 平均质量: 283.42038968
• 单一同位素质量: 283.22105955
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=[13CH]/[13C]#N)/C)/C)C
• Canonical SMILES: N#[13C]/[13CH]=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C20H27N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+/i13+1,15+1
• InChIKey: LKTQCZNCSHAYSX-CJLPFTGXSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)(1,2-^1^3C₂)nona-2,4,6,8-tetraenenitrile
• IUPAC传统名: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)(1,2-^1^3C₂)nona-2,4,6,8-tetraenenitrile
• 别名: (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenenitrile-14,15-13C2; all-trans-Vitamin A Nitrile-14,15-13C2; all-trans-Retinonitrile-14,15-13C2

登记号

• PubChem SID: 164233369
• PubChem CID: 71752032

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.238983
• LogD (pH = 7.4): 5.238983
• Log P: 5.238983
• 摩尔折射率: 96.7701 cm^3
• 极化性: 35.57382 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale-Yellow Oil

详细说明

Toronto Research Chemicals - R252502

Labelled Retinal intermediate.

参考文献

• Towner, P., et al.: Eur. J. Biochem., 117, 353 (1981)