3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal

• ChemBase编号: 126884
• 分子式: C20H26O
• 平均质量: 282.41984
• 单一同位素质量: 282.19836545
• SMILES: O=C/C=C(/C=C/C=C(/C=C/C1=C(C=CCC1(C)C)C)\C)\C
• Canonical SMILES: O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C=CCC1(C)C)\C)\C
• InChI: InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3
• InChIKey: QHNVWXUULMZJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal; (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
• IUPAC传统名: 3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal; α-retinene
• 别名: Dehydroretinal; (all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2,4,6,8-nonatetraenal; trans-3-Dehydroretinal; Dehydroretinaldehyde; Retinene 2; Vitamin A2 Aldehyde; 3-Dehydro Retinal

登记号

• CAS号: 472-87-7
• PubChem SID: 162221210
• PubChem CID: 5280866
• Chemspider ID: 4444397
• 医学主题词(MeSH): Dehydroretinal
• 维基百科标题: Dehydroretinal

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.4938297
• LogD (pH = 7.4): 4.4938297
• Log P: 4.4938297
• 摩尔折射率: 97.982 cm^3
• 极化性: 35.562286 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Dark-Brown Oil

安全信息

• 保存条件: -86?C Freezer

详细说明

Toronto Research Chemicals - D230075

An oxidized derivative of the visual pigment carotenoid.

参考文献

• Wada, A., et al.: Chem. Pharm. Bull., 56, 112 (2008)
• Smolensky, E., et al.: Biochem., 48, 9170 (2008)