2-methyl-1,2,3,4-tetrahydro(4a,5,6,7,8,8a-13C6)naphthalen-1-one

• ChemBase编号: 174552
• 分子式: C11H12O
• 平均质量: 166.16830903
• 单一同位素质量: 166.10894403
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)C(=O)C(CC2)C
• Canonical SMILES: CC1CC[13c]2[13c](C1=O)[13cH][13cH][13cH][13cH]2
• InChI: InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3/i2+1,3+1,4+1,5+1,9+1,10+1
• InChIKey: GANIBVZSZGNMNB-PBZDKDNVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,2,3,4-tetrahydro(4a,5,6,7,8,8a-^1^3C₆)naphthalen-1-one
• IUPAC传统名: 2-methyl-3,4-dihydro(4a,5,6,7,8,8a-^1^3C₆)-2H-naphthalen-1-one
• 别名: 1-Oxo-2-methyl-1,2,3,4-tetrahydronaphthalene-13C6; 2-Methyl-1-tetralone-13C6; 2-Methyl-3,4-dihydro-2H-naphthalen-1-one-13C6; 2-Methyl-.alpha.-tetralone-13C6; 3,4-Dihydro-2-methyl-1(2H)-naphthalenone-13C6; 2-Methyl-1-tetralone-13C6

登记号

• PubChem SID: 164230462
• PubChem CID: 71750705

理论计算性质

• Acid pKa: 17.215714
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.824111
• LogD (pH = 7.4): 2.824111
• Log P: 2.824111
• 摩尔折射率: 48.9012 cm^3
• 极化性: 18.869738 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: Dichloromethane; Diethyl Ether; Ethyl Acetate
• 外观: Yellow Oil