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

• ChemBase ID: 73259
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2E)-but-2-enedioate; 1,4-dimethyl but-2-enedioate
• IUPAC Traditional name: dimethyl fumarate; dimethyl 2-butenedioate
• Synonyms: 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; 马来酸二甲酯; 富马酸二甲酯

Database IDs

• CAS Number: 624-48-6; 624-49-7
• EC Number: 210-848-5; 210-849-0
• MDL Number: MFCD00064438; MFCD00008459
• Beilstein Number: 471705; 774590
• PubChem SID: 162038179; 24871639; 24854591; 24854145; 24882490
• PubChem CID: 637568
• CHEBI ID: 35460
• Chemspider ID: 553171; 4436352
• FEMA ID: 2655
• Unique Ingredient Identifier: FO2303MNI2
• Wikipedia Title: Dimethyl_fumarate; Dimethyl_maleate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.71754044
• LogD (pH = 7.4): 0.71754044
• Log P: 0.71754044
• Molar Refractivity: 34.1452 cm^3
• Polarizability: 13.178893 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: slightly soluble in water
• Apperance: clear, colorless, oily liquid; White crystalline solid
• Melting Point: 102–105 °C; 102-106 °C; 102-106 °C(lit.); -17 °C; -19°C
• Boiling Point: 192-193 °C(lit.); 192–193 °C; 200°C; 204 - 207 °C; 204-205 °C(lit.)
• Flash Point: 203 °F; 95 °C; 95 °C
• Density: 1.148 g/ml; 1.15 g/cm3; 1.152 g/mL at 25 °C(lit.); 1.37 g/cm3, solid
• Refractive Index: n20/D 1.441(lit.); n20/D 1.442

Safety Information

• Storage Condition: -20°C
• RTECS: EM6125000; EM6300000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-36/37/38-43; 21-36/38; R:22-27; R21 R38 R41 R43
• Safety Statements: 26-36/37; S:28-29-36/37/39-45; S26 S36 S37 S39
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger; Warning
• NFPA704:
  

  1

  1

  0
• GHS Hazard statements: H302-H311-H315-H317-H319-H335; H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P312; P280-P305 + P351 + P338
• Personal Protective Equipment: 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

Product Information

• Purity: ≥90% (HPLC); ≥97.0% (GC); 96%; 97%
• Grade: certified reference material; PRACTICAL; purum; technical; TraceCERT®
• Salt Data: Fumarate
• Impurities: ≤4% dimethyl fumarate
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3OCOCH=CHCOOCH3

DETAILS

MP Biomedicals - 05206061

MP Biomedicals Rare Chemical collection

Selleck Chemicals - S2586

Research Area: Cancer
Biological Activity:

Sigma Aldrich - 238198

Packaging
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

Packaging
25, 100 g in glass bottle