1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase编号: 86913
• 分子式: C16H22O
• 平均质量: 230.34528
• 单一同位素质量: 230.16706532
• SMILES: O=C(c1cc2c(cc1)C(CCC2(C)C)(C)C)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C16H22O/c1-11(17)12-6-7-13-14(10-12)16(4,5)9-8-15(13,2)3/h6-7,10H,8-9H2,1-5H3
• InChIKey: IHUSZOMIBSDQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
• 别名: 1-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethylnaphth-2-yl)ethan-1-one; 6-Acetyl-1,1,4,4-tetramethyltetralin; 6-Acetyl-1,2,3,4,-tetrahydro-1,1,4,4-tetramethylnaphthalene; 1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethanone; 1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

登记号

• CAS号: 17610-21-8
• MDL号: MFCD00052727
• PubChem SID: 162074029
• PubChem CID: 2747562

理论计算性质

• Acid pKa: 16.205082
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.15728
• LogD (pH = 7.4): 4.15728
• Log P: 4.15728
• 摩尔折射率: 71.9904 cm^3
• 极化性: 27.938217 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

理化性质

• 沸点: 98-100°C/0.2mm

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 98%