1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one

• ChemBase编号: 163846
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: C1CC(=O)C2=C(C1)C(C(C2(C)C)C)(C)C
• Canonical SMILES: O=C1CCCC2=C1C(C)(C)C(C2(C)C)C
• InChI: InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3
• InChIKey: MIZGSAALSYARKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydro-1H-inden-4-one
• IUPAC传统名: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one
• 别名: 1,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one; 6,7-Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone; (±)-Cashmeran; DPMI; Cashmeran

登记号

• CAS号: 33704-61-9
• PubChem SID: 162257981
• PubChem CID: 92292

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5669239
• LogD (pH = 7.4): 3.5669239
• Log P: 3.5669239
• 摩尔折射率: 63.3746 cm^3
• 极化性: 24.905128 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Low Melting Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C184750

A synthetic musk fragrance compound (polycyclic musk) used in personal care products, and can be found in the environment and the human body.

参考文献

• Mori, T. et al.: Env. Sci., 14, 195 (2007)
• Int. J. Hygiene Env. Health, 123, 124 (2007)
• Yamauchi, R. et al.: Aquatic Toxic., 90, 261 (2007)