2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase编号: 101552
• 分子式: C18H25BrO
• 平均质量: 337.2945
• 单一同位素质量: 336.10887742
• SMILES: c12c(cc(c(c1)C(=O)CBr)CC)C(CCC2(C)C)(C)C
• Canonical SMILES: BrCC(=O)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C18H25BrO/c1-6-12-9-14-15(10-13(12)16(20)11-19)18(4,5)8-7-17(14,2)3/h9-10H,6-8,11H2,1-5H3
• InChIKey: BBHJYKJAWKZSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanone
• 别名: 2-bromo-1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

登记号

• CAS号: 175136-57-9
• MDL号: MFCD00052015
• PubChem SID: 162086802
• PubChem CID: 254968

理论计算性质

• Acid pKa: 15.68419
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.838109
• LogD (pH = 7.4): 5.838109
• Log P: 5.838109
• 摩尔折射率: 89.3693 cm^3
• 极化性: 34.09665 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95%