(1,6-13C2)Hexanedioic acid

Base Information

• Chemical Name: (1,6-13C2)Hexanedioic acid
• CAS No.: 133954-44-6
• Molecular Formula: C6H10O4
• Molecular Weight: 148.16
• European Community (EC) Number: 687-091-6
• DSSTox Substance ID: DTXSID40583903
• Wikidata: Q82475514
• Mol file: 133954-44-6.mol

Synonyms:133954-44-6;(1,6-13C2)Hexanedioic acid;Adipic acid-1,6-13C2;SCHEMBL1330953;DTXSID40583903;(1,6-~13~C_2_)Hexanedioic acid;Adipic acid-1,6-13C2, 99 atom % 13C

Chemical Property of (1,6-13C2)Hexanedioic acid

Chemical Property:

• Melting Point: 151-154 °C(lit.)
• Boiling Point: 265 °C100 mm Hg(lit.)
• Flash Point: 385 °F
• PSA: 74.60000
• LogP: 0.71600
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 148.06461847
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

98%,99%, ^*data from raw suppliers

AdipicAcid-1,6-13C2 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/22-36
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (1,6-13C2)Hexanedioic acid

There total 1 articles about (1,6-13C2)Hexanedioic acid 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:

<1,6-(13)C2>-adiponitrile (109432-72-6) → <1,6-(13)C2>adipic acid (133954-44-6)

Guidance literature:

With hydrogenchloride; water; Yield given. Multistep reaction; 1) 50 deg C, 1 h, 2) reflux, 3 h;

DOI:10.1021/ac00053a009

Reference yield:

<1,6-(13)C2>adipic acid (133954-44-6) → cyclopentanone-(13)CO (68488-80-2)

Guidance literature:

potassium fluoride; at 280 - 310 ℃; for 3h; Yield given;

DOI:10.1021/ac00053a009

upstream raw materials:

<1,6-(13)C2>-adiponitrile

Downstream raw materials:

cyclopentanone-⁽¹³⁾CO