1,2-bis(3-methylbutyl) (2H4)benzene-1,2-dicarboxylate

• ChemBase编号: 167910
• 分子式: C18H26O4
• 平均质量: 306.39664
• 单一同位素质量: 306.18310931
• SMILES: c1ccc(c(c1)C(=O)OCCC(C)C)C(=O)OCCC(C)C
• Canonical SMILES: CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)C)C
• InChI: InChI=1S/C18H26O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: JANBFCARANRIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-bis(3-methylbutyl) (^2H₄)benzene-1,2-dicarboxylate
• IUPAC传统名: 1,2-bis(3-methylbutyl) (^2H₄)phthalate
• 别名: 1,2-Benzenedicarboxylic Acid-d4 1,2-Bis(3-methylbutyl) Ester; Phthalic Acid-d4 Diisopentyl Ester; Bis(3-methylbutyl) Phthalate-d4; Diisoamyl Phthalate-d4; NSC 17070-d4; Palatinol DIPP-d4; Diisopentyl Phthalate-d4

登记号

• CAS号: 1346597-80-5
• PubChem SID: 162262043
• PubChem CID: 71316286

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.202036
• LogD (pH = 7.4): 5.202036
• Log P: 5.202036
• 摩尔折射率: 86.953 cm^3
• 极化性: 33.924175 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D455232

Labelled Diisopentyl Phthalate (D455230). One of the several phthalate esters which showed clear fetotoxicity, embryolethality and teratogenicity.

参考文献

• Hellwig, J., et al.: Food Chem. Toxicol., 35, 501 (1997)