1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

• ChemBase编号: 85751
• 分子式: C17H24O
• 平均质量: 244.37186
• 单一同位素质量: 244.18271539
• SMILES: O=C(c1c2c(cc(c1)C(C)(C)C)C(C)(C)CC2)C
• Canonical SMILES: CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C
• InChI: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
• InChIKey: IKTHMQYJOWTSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one
• IUPAC传统名: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
• 别名: 1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanone; 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-ethanone; 4-Acetyl-1,1-dimethyl-6-tert-butylindan; 4-Acetyl-6-tert-butyl-1,1-dimethylindan; ADBI; Crysolide; Esperone; Celestolide; Celestolide; 1-[6-(tert-Butyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethan-1-one; 4-Acetyl-6-(tert-butyl)-1,1,-dimethylindane

登记号

• CAS号: 13171-00-1
• MDL号: MFCD00046324
• PubChem SID: 162072867
• PubChem CID: 61585

理论计算性质

• Acid pKa: 16.178307
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6707015
• LogD (pH = 7.4): 4.6707015
• Log P: 4.6707015
• 摩尔折射率: 77.0316 cm^3
• 极化性: 29.704052 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

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 77-79°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - C253500

Used for fragrance compositions and perfumes with long-lasting fragrance.

参考文献

• Ternes, T., et al.: Sci. Total Environ., 225, 81 (1999)
• Simonich, S., et al.: Environ. Sci. Technol., 36, 2839 (2002) Metcalfe, C., et al.: Environ. Toxicol. Chem., 22, 2872 (1999)