(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (3,3,3-2H3)propanoate

• ChemBase编号: 177470
• 分子式: C23H34O2
• 平均质量: 342.51486
• 单一同位素质量: 342.25588033
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)CC)/C)/C)C
• Canonical SMILES: CCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
• InChI: InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
• InChIKey: SFRPDSKECHTFQA-ONOWFSFQSA-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)nona-2,4,6,8-tetraen-1-yl (3,3,3-^2H₃)propanoate
• IUPAC传统名: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (3,3,3-^2H₃)propanoate
• 别名: Retinol propionate-d3; 15-Retinol Propanoate-d3; Vitamin A Propionate-d3; all-trans-Retinol Propionate-d3; Retinyl Propionate-d3

登记号

• PubChem SID: 164233380
• PubChem CID: 71752038

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.8357544
• LogD (pH = 7.4): 5.8357544
• Log P: 5.8357544
• 摩尔折射率: 111.7018 cm^3
• 极化性: 41.977844 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - R275552

Labelled Retinyl Propionate, a Vitamin A ester derivative. Retinyl Propionate is a hypermitotic agent that is used in cosmetic formulations.

参考文献

• Ridge, B.D. et al.: Br. J. Dermatol., 118, 167 (1988)
• Oblong, J.E. et al.: Cosm. Sci. Technol., Ser., 27, 441 (1988)
• Weisse, S. et al.: J. Drug Del. Sci. Technol., 14, 77 (1988)