1-[2-hydroxy(1,2,3,4,5,6-13C6)phenyl]nonan-1-one

• ChemBase编号: 171001
• 分子式: C15H22O2
• 平均质量: 240.28990903
• 单一同位素质量: 240.18210897
• SMILES: [13cH]1[13cH][13cH][13cH][13c]([13c]1O)C(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-11-14(16)13-10-8-9-12-15(13)17/h8-10,12,17H,2-7,11H2,1H3/i8+1,9+1,10+1,12+1,13+1,15+1
• InChIKey: RNAGYCQGSMZTOH-WOZGUONDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]nonan-1-one
• IUPAC传统名: 1-[2-hydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]nonan-1-one
• 别名: 1-(2-Hydroxyphenyl)-1-nonanone-13C6, 2'-Hydroxy-nonanophenone-13C6; 2'-Hydroxynonanophenone-13C6

登记号

• PubChem SID: 164226911
• PubChem CID: 71749217

理论计算性质

• Acid pKa: 10.134147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.245266
• LogD (pH = 7.4): 5.2444816
• Log P: 5.245276
• 摩尔折射率: 70.6746 cm^3
• 极化性: 27.568804 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Brown Oil

详细说明

Toronto Research Chemicals - H948782

Phenol derivative. Antibacterial activity.