1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one

• ChemBase编号: 178793
• 分子式: C18H26O
• 平均质量: 258.39844
• 单一同位素质量: 258.19836545
• SMILES: c1(c(cc2c(c1)C(C(C2C(C)C)C)(C)C)C(=O)C)C
• Canonical SMILES: CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C
• InChI: InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3
• InChIKey: IMRYETFJNLKUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one
• IUPAC传统名: traseolide
• 别名: 5-Acetyl-1,1,2,6-tetramethyl-3-isopropylindan; ATH; Traesolide; 1-[2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]ethanone; 5-Acetyl-1,1,2,6-tetramethyl-3-isopropyl-2,3-dihydroindene

登记号

• CAS号: 68140-48-7
• PubChem SID: 164234703
• PubChem CID: 91696

理论计算性质

• Acid pKa: 16.299883
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.9446926
• LogD (pH = 7.4): 4.9446926
• Log P: 4.9446926
• 摩尔折射率: 81.6537 cm^3
• 极化性: 31.551373 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T704500

A component of Musk fragrances.

参考文献

• Api, A., et al.: Toxicol. Lett., 111, 143 (1999)
• Fromme, H., et al.: Water Res., 35, 121 (1999)