2-Butynedioic acid-13C2

Base Information

• Chemical Name: 2-Butynedioic acid-13C2
• CAS No.: 101391-58-6
• Molecular Formula: C₄H₂O₄
• Molecular Weight: 116.035
• European Community (EC) Number: 693-692-4
• DSSTox Substance ID: DTXSID50481249
• Wikidata: Q82316554
• Mol file: 101391-58-6.mol

Synonyms:2-Butynedioic acid-13C2;101391-58-6;(2,3-13C2)but-2-ynedioic acid;DTXSID50481249;Acetylene-13C2 dicarboxylic acid, 99 atom % 13C, 98% (CP)

Chemical Property of 2-Butynedioic acid-13C2

Chemical Property:

• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 116.00201821
• Heavy Atom Count: 8
• Complexity: 161

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(#CC(=O)O)C(=O)O
• Isomeric SMILES: [13C](#[13C]C(=O)O)C(=O)O

Technology Process of 2-Butynedioic acid-13C2

There total 1 articles about 2-Butynedioic acid-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: 50.0%

carbon dioxide (124-38-9,18923-20-1) + (13)C2-acetylene (35121-31-4) → 1-pentanoic acid (1173023-05-6) + [2,3-13C2]acetylenedicarboxylic acid (101391-58-6)

Guidance literature:

With n-butyllithium; In diethyl ether; hexane; for 4h;

DOI:10.1002/hlca.19890720418

Reference yield:

[2,3-13C2]acetylenedicarboxylic acid (101391-58-6) → L-Aspartic acid (56-84-8,25608-40-6,27881-03-4,32505-46-7,52526-39-3) + L-<2,3-(13)C2>aspartic acid

Guidance literature:

With E_. coli ATCC 11303; chromium (II); Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; 1.) H₂O;

DOI:10.1002/hlca.19890720418

Reference yield:

[2,3-13C2]acetylenedicarboxylic acid (101391-58-6) → <2,3-(13)C2>succinic acid (61128-08-3) + <2,3-(13)C2>fumaric acid (769108-94-3)

Guidance literature:

With chromium (II); In water; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1002/hlca.19890720418

upstream raw materials:

carbon dioxide

⁽¹³⁾C₂-acetylene

Downstream raw materials:

<2,3-(13)C2>succinic acid

<2,3-(13)C2>fumaric acid

L-Aspartic acid

Refernces