1,4-dimethyl (2E)-but-2-enedioate

• ChemBase编号: 73259
• 分子式: C6H8O4
• 平均质量: 144.12532
• 单一同位素质量: 144.04225874
• SMILES: C(=O)(/C=C/C(=O)OC)OC
• Canonical SMILES: COC(=O)/C=C/C(=O)OC
• InChI: InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
• InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl (2E)-but-2-enedioate; 1,4-dimethyl but-2-enedioate
• IUPAC传统名: dimethyl fumarate; dimethyl 2-butenedioate
• 别名: 马来酸二甲酯; 富马酸二甲酯; Dimethyl Fumarate; Dimethyl maleate; trans-1,2-Ethylenedicarboxylic acid dimethyl ester; (E)-2-Butenedioic acid dimethyl ester; Dimethyl maleate; Dimethyl fumarate; DIMETHYL MALEATE PRACTICAL GRADE

登记号

• CAS号: 624-48-6; 624-49-7
• EC号: 210-848-5; 210-849-0
• MDL号: MFCD00064438; MFCD00008459
• Beilstein号: 471705; 774590
• PubChem SID: 24854591; 24871639; 162038179; 24854145; 24882490
• PubChem CID: 637568
• CHEBI ID: 35460
• Chemspider ID: 4436352; 553171
• FEMA编号: 2655
• 美国药典/FDA物质标识码: FO2303MNI2
• 维基百科标题: Dimethyl_maleate; Dimethyl_fumarate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.71754044
• LogD (pH = 7.4): 0.71754044
• Log P: 0.71754044
• 摩尔折射率: 34.1452 cm^3
• 极化性: 13.178893 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: slightly soluble in water
• 外观: clear, colorless, oily liquid; White crystalline solid
• 熔点: 102–105 °C; 102-106 °C; 102-106 °C(lit.); -17 °C; -19°C
• 沸点: 192-193 °C(lit.); 192–193 °C; 200°C; 204 - 207 °C; 204-205 °C(lit.)
• 闪点: 203 °F; 95 °C; 95 °C
• 密度: 1.148 g/ml; 1.15 g/cm3; 1.152 g/mL at 25 °C(lit.); 1.37 g/cm3, solid
• 折射率: n20/D 1.441(lit.); n20/D 1.442

安全信息

• 保存条件: -20°C
• RTECS编号: EM6125000; EM6300000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2810
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 21/22-36/37/38-43; 21-36/38; R:22-27; R21 R38 R41 R43
• 安全公开号: 26-36/37; S:28-29-36/37/39-45; S26 S36 S37 S39
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger; Warning
• NFPA704:
  

  1

  1

  0
• GHS危险声明: H302-H311-H315-H317-H319-H335; H312-H315-H319
• GHS警示性声明: P261-P280-P305 + P351 + P338-P312; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: ≥90% (HPLC); ≥97.0% (GC); 96%; 97%
• 级别: certified reference material; PRACTICAL; purum; technical; TraceCERT®
• 成盐信息: Fumarate
• 杂质: ≤4% dimethyl fumarate
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3OCOCH=CHCOOCH3

详细说明

MP Biomedicals - 05206061

MP Biomedicals Rare Chemical collection

Selleck Chemicals - S2586

Research Area: Cancer
Biological Activity:

Sigma Aldrich - 238198

包装
1 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 50744

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.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 242926

包装
25, 100 g in glass bottle