1,4-dimethyl (2H4)benzene-1,4-dicarboxylate

• ChemBase编号: 139727
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: c1cc(ccc1C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
• InChIKey: WOZVHXUHUFLZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl (^2H₄)benzene-1,4-dicarboxylate
• IUPAC传统名: 1,4-dimethyl (^2H₄)benzene-1,4-dicarboxylate
• 别名: 对苯二甲酸二甲酯-2,3,5,6-d4; Dimethyl terephthalate-2,3,5,6-d4; Terephthalic Acid-d4 Dimethyl Ester; DMT-d4; Dimethyl 1,4-Benzenedicarboxylate-d4; Dimethyl p-Benzenedicarboxylate-d4; Dimethyl p-Phthalate-d4; Dimethyl Terephthalate-d4; Methyl 4-(Carbomethoxy)benzoate-d4; Methyl p-(Methoxycarbonyl)benzoate-d4; NSC 3503-d4; 1,4-Benzenedicarboxylic Acid-d4 Dimethyl Ester

登记号

• MDL号: MFCD00182544
• PubChem SID: 24874830; 162233975
• PubChem CID: 12241382

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9801997
• LogD (pH = 7.4): 1.9801997
• Log P: 1.9801997
• 摩尔折射率: 50.1086 cm^3
• 极化性: 19.233244 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 139-141 °C(lit.)
• 质量偏移: M+4

安全信息

• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 198.14 by atom % calculation
• Empirical Formula (Hill Notation): C10D4H6O4

详细说明

Sigma Aldrich - 617172

包装
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.