5-(3-methoxyphenyl)cyclohexane-1,3-dione hydrate

• ChemBase编号: 144088
• 分子式: C13H16O4
• 平均质量: 236.26374
• 单一同位素质量: 236.10485899
• SMILES: COc1cccc(c1)C1CC(=O)CC(=O)C1.O
• Canonical SMILES: COc1cccc(c1)C1CC(=O)CC(=O)C1.O
• InChI: InChI=1S/C13H14O3.H2O/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10;/h2-4,7,10H,5-6,8H2,1H3;1H2
• InChIKey: VZKCVPJBIRYSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)cyclohexane-1,3-dione hydrate
• IUPAC传统名: 5-(3-methoxyphenyl)cyclohexane-1,3-dione hydrate
• 别名: 5-(3-Methoxyphenyl)cyclohexane-1,3-dione hydrate

登记号

• MDL号: MFCD13193841
• PubChem SID: 162238305
• PubChem CID: 53398834

理论计算性质

• Acid pKa: 8.729922
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0838072
• LogD (pH = 7.4): 2.0642197
• Log P: 2.0840628
• 摩尔折射率: 60.0474 cm^3
• 极化性: 23.311779 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H16O4

详细说明

Sigma Aldrich - CBR00718

Other Notes
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