1,4-dimethyl benzene-1,4-dicarboxylate

• ChemBase编号: 127084
• 分子式: C10H10O4
• 平均质量: 194.184
• 单一同位素质量: 194.0579088
• SMILES: COC(=O)c1ccc(cc1)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 benzene-1,4-dicarboxylate
• IUPAC系统名: 1,4-Dimethyl benzene-1,4-dicarboxylate
• IUPAC传统名: dimethyl terephthalate
• 别名: 对苯二甲酸二甲酯; 1,4-Benzenedicarboxylic acid dimethyl ester; Dimethyl 4-phthalate; Dimethyl-p-phthalate; Di-Me terephthalate; Methyl 4-carbomethoxybenzoate; Methyl-p-(methoxycarbonyl)benzoate; Methyl terephthalate; Terephthalic acid methyl ester; Dimethyl terephthalate; Dimethyl terephthalate; Terephthalic Acid Dimethyl Ester; DMT; Dimethyl 1,4-Benzenedicarboxylate; Dimethyl p-Benzenedicarboxylate; Dimethyl p-Phthalate; Dimethyl Terephthalate; Methyl 4-(Carbomethoxy)benzoate; Methyl p-(Methoxycarbonyl)benzoate; NSC 3503; 1,4-Benzenedicarboxylic Acid Dimethyl Ester; Benzene-1,4-dicarboxylic acid dimethyl ester; 1,4-dimethyl benzene-1,4-dicarboxylate

登记号

• CAS号: 120-61-6
• EC号: 204-411-8
• MDL号: MFCD00008440
• Beilstein号: 1107185
• 默克索引号: 149162
• PubChem SID: 24862794; 24888673; 24850669; 162221407
• PubChem CID: 8441
• Chemspider ID: 13863300
• 医学主题词(MeSH): Dimethyl+4-phthalate
• 维基百科标题: Dimethyl_terephthalate

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: 19.207085 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

• 外观: white solid
• 熔点: 139 - 141°C; 139-141 °C(lit.); 140-142 °C; 140-143°C; 142°C
• 沸点: 288°C; 288°C
• 闪点: 141 °C; 146°C(294°F); 285.8 °F
• 自燃点: 1058 °F
• 密度: 1.2 g/cm3, ?; 1.290
• 蒸汽压: 1.15 mmHg ( 93 °C)
• 蒸汽密度: 1.04 (vs air)
• 疏水性(logP): 2.08
• pKa: -7.21
• pKb: -6.60

安全信息

• RTECS编号: WZ1225000
• 德国WGK号: 1
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99%; ≥99.0% (GC); 95%; 98%; 99%
• 级别: analytical standard, for environmental analysis; purum; ReagentPlus®; TraceCERT®
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: C6H4-1,4-(CO2CH3)2

详细说明

Sigma Aldrich - 185124

包装
3 kg in poly drum
500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 07038

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemcial Shift: 8.1 and 3.9 ppm (chemical shifts may slightly vary depending on the experimental conditions)Suitable NMR solvents: Acetonitrile, Chloroform, MeOD, DMSO-d6
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC