1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one

• ChemBase编号: 65978
• 分子式: C17H24O
• 平均质量: 244.37186
• 单一同位素质量: 244.18271539
• SMILES: c12c(C(C(C1(C)C)C)(C)C)cc(c(c2)C(=O)C)C
• Canonical SMILES: CC1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C
• InChI: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3
• InChIKey: VDBHOHJWUDKDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC传统名: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone
• 别名: 1-(1,1,2,3,3,6-Hexamethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one; 1-(1,1,2,3,3,6-hexamethyl-2,3-dihydro-1H-inden-5-yl)ethanone; 1-(2,3-Dihydro-1,1,2,3,3,6-hexamethyl-1H-inden-5-yl)ethanone; 1,1,2,3,3,6-Hexamethyl-5-indanyl methyl Ketone; 6-Acetyl-1,1,2,3,3,5-hexamethylindan; 6-Acetyl-1,1,2,3,3,5-hexamethylindane; AHDI; AHMI; Musk phantolid; NSC 16827; Phantolid; Phantolide

登记号

• CAS号: 15323-35-0
• MDL号: MFCD00451399
• PubChem SID: 162031717
• PubChem CID: 47167

理论计算性质

• Acid pKa: 16.29641
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.5131516
• LogD (pH = 7.4): 4.5131516
• Log P: 4.5131516
• 摩尔折射率: 76.9792 cm^3
• 极化性: 29.704546 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Toronto Research Chemicals - P294650

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)