FuMaric Acid-1,4-13C2

Base Information

• Chemical Name: FuMaric Acid-1,4-13C2
• CAS No.: 96503-56-9
• Molecular Formula: C₄H₄O₄
• Molecular Weight: 118.051
• European Community (EC) Number: 695-528-7
• Mol file: 96503-56-9.mol

Synonyms:FuMaric Acid-1,4-13C2;96503-56-9;(E)-(1,4-13C2)But-2-enedioic acid;Fumaric acid-1,4-13C2, 99 atom % 13C

Chemical Property of FuMaric Acid-1,4-13C2

Chemical Property:

• Melting Point: 298-300 (subl)(lit.)
• Flash Point: 230 °C
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 118.01766828
• Heavy Atom Count: 8
• Complexity: 119

Purity/Quality:

95% by CP; 99% atom 13C ^*data from raw suppliers

FumaricAcid-1,4-13C2 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

Useful:

• Canonical SMILES: C(=CC(=O)O)C(=O)O
• Isomeric SMILES: C(=C/[13C](=O)O)\[13C](=O)O
• Uses: (Fumaric acid-1,4-13C2) Labelled Fumaric Acid (F500380). Occurs in many plants. Essential to vegetable and tissue respiration. Used as an antioxidant.

Technology Process of FuMaric Acid-1,4-13C2

There total 2 articles about FuMaric Acid-1,4-13C2 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

<1,4-13C2>maleic acid (100858-50-2) → 13C1,4-fumaric acid (96503-56-9)

Guidance literature:

With hydrogenchloride; In water; at 85 ℃; for 1.25h;

DOI:10.1016/S0040-4020(01)86493-0

Reference yield:

[13C]-potassium cyanide (25909-68-6) + 1,2-dichloro-ethane (107-06-2,52399-93-6) → 13C1,4-fumaric acid (96503-56-9)

Guidance literature:

With potassium hydroxide; 18-crown-6 ether; hydrogen bromide; bromine; sodium iodide; Multistep reaction;

DOI:10.1021/ja00108a042

Reference yield:

(-)-menthol (2216-51-5) + 13C1,4-fumaric acid (96503-56-9) → C22(13)C2H40O4

Guidance literature:

With hydrogen cation;

DOI:10.1021/ja00108a042

upstream raw materials:

<1,4-13C2>maleic acid

[¹³C]-potassium cyanide

1,2-dichloro-ethane