Isovaleric acid-1-13C

Base Information

• Chemical Name: Isovaleric acid-1-13C
• CAS No.: 87994-84-1
• Molecular Formula: C₅H₁₀O₂
• Molecular Weight: 103.122
• European Community (EC) Number: 685-832-8
• DSSTox Substance ID: DTXSID40480867
• Wikidata: Q82315985
• Mol file: 87994-84-1.mol

Synonyms:Isovaleric acid-1-13C;87994-84-1;3-methyl(113C)butanoic acid;Isovaleric acid-13C;3-Methylbutyric acid-1-13C;SCHEMBL1331498;DTXSID40480867;HY-W012980S1;Isovaleric acid-1-13C, 99 atom % 13C;CS-0375804

Chemical Property of Isovaleric acid-1-13C

Chemical Property:

• Melting Point: −29 °C(lit.)
• Refractive Index: n20/D 1.403(lit.)
• Boiling Point: 175-177 °C(lit.)
• Flash Point: 159 °F
• PSA: 37.30000
• Density: 0.946 g/mL at 25 °C
• LogP: 1.11710
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 103.071434393
• Heavy Atom Count: 7
• Complexity: 66.5

Purity/Quality:

99% ^*data from raw suppliers

ISOVALERIC ACID-1-13C 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isovaleric acid-1-13C

There total 2 articles about Isovaleric acid-1-13C 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:

<1-13C>isovaleronitrile → <1-13C>isovaleric acid (87994-84-1)

Guidance literature:

With hydrogenchloride; for 5h; Yield given; Heating;

DOI:10.1021/ja00028a037

Reference yield:

carbon dioxide (1111-72-4) + 2-methylpropylmagnesium chloride (5674-02-2) → <1-13C>isovaleric acid (87994-84-1)

Guidance literature:

DOI:10.1021/ja00374a030

upstream raw materials:

carbon dioxide

2-methylpropylmagnesium chloride

Refernces

• 1、 Holmes, John L.,Burgers, Peter C.,Mollah, M. Yousuf A.,Wolkoff, Peder. "Isomerization of Alkane Molecular Ions". . p. 2879 - 2884. Retrieved 2007/10/02.