2-{[(7-methyloctyl)oxy]carbonyl}(2H4)benzoic acid

• ChemBase编号: 161215
• 分子式: C17H24O4
• 平均质量: 292.37006
• 单一同位素质量: 292.16745925
• SMILES: c1ccc(c(c1)C(=O)OCCCCCCC(C)C)C(=O)O
• Canonical SMILES: CC(CCCCCCOC(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)
• InChIKey: RNCMBSSLYOAVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(7-methyloctyl)oxy]carbonyl}(^2H₄)benzoic acid
• IUPAC传统名: 2-{[(7-methyloctyl)oxy]carbonyl}(^2H₄)benzoic acid
• 别名: 1,2-Benzenedicarboxylic Acid Mono(7-methyloctyl) Ester-d4; 7-Methyl-1-Octanol Phthalate-d4; 1,2-Benzenedicarboxylic Acid 1-(7-Methyloctyl) Ester-d4

登记号

• PubChem SID: 162255350
• PubChem CID: 71313675

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6387265
• LogD (pH = 7.4): 1.5598714
• Log P: 5.0234985
• 摩尔折射率: 82.1657 cm^3
• 极化性: 31.832287 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 3.0847273

分子性质

理化性质

• 外观: Pale Yellow Oil

详细说明

Toronto Research Chemicals - B185502

An isotope labelled derivative of 1,2-Benzenedicarboxylic Acid 1-(7-Methyloctyl) Ester (B185500). Phthalate ester.