1,2-diethyl (2H4)benzene-1,2-dicarboxylate

• ChemBase编号: 144979
• 分子式: C12H14O4
• 平均质量: 222.23716
• 单一同位素质量: 222.08920893
• SMILES: c1ccc(c(c1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1C(=O)OCC
• InChI: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: FLKPEMZONWLCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-diethyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC传统名: 1,2-diethyl (^2H₄)phthalate
• 别名: 邻苯二甲酸二乙酯-3,4,5,6-d4; Diethyl phthalate-3,4,5,6-d4; 1,2-Benzenedicarboxylic Acid-d4 1,2-Diethyl Ester; 1,2-Benzenedicarboxylic-d4 Acid Diethyl Ester; Phthalic Acid-d4 Diethyl Ester; Anozol-d4; DEP-d4; Diethyl 1,2-Benzenedicarboxylate-d4; Diethyl Phthalate-d4; Ethyl Phthalate-d4; NSC 8905-d4; Neantine-d4; Palatinol A-d4; Phthalol-d4; Placidol E-d4; Solvanol-d4; Unimoll DA-d4; o-Benzenedicarboxylic Acid-d4 Diethyl Ester; o-Bis(ethoxycarbonyl)benzene-d4; Diethyl Phthalate-d4

登记号

• CAS号: 93952-12-6
• MDL号: MFCD00144117
• PubChem SID: 162239191; 24872728
• PubChem CID: 16213549

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6938157
• LogD (pH = 7.4): 2.6938157
• Log P: 2.6938157
• 摩尔折射率: 59.6058 cm^3
• 极化性: 22.896528 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -3 °C(lit.)
• 沸点: 298-299 °C(lit.)
• 密度: 1.158 g/mL at 25 °C
• 质量偏移: M+4

安全信息

• 德国WGK号: 2

产品相关信息

• 级别: analytical standard, for environmental analysis
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 226.19 by atom % calculation
• 线性分子式: C6D4(CO2C2H5)2

详细说明

Sigma Aldrich - 492221

包装
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D444772

A phthalate labelled metabolite with genotoxic effect.

参考文献

• Reyes, F., et al.: J. Clin. Endocrinol. Metab., 37, 74 (1973)
• Engel, S., et al.: Neurotoxicology, 30, 522 (1973)