Butyric acid-4,4,4-d3

Base Information

• Chemical Name: Butyric acid-4,4,4-d3
• CAS No.: 36789-14-7
• Molecular Formula: C₄H₈O₂
• Molecular Weight: 91.0825
• European Community (EC) Number: 693-775-5
• DSSTox Substance ID: DTXSID60480869
• Nikkaji Number: J594.965C
• Wikidata: Q82315988
• Mol file: 36789-14-7.mol

Synonyms:Butyric acid-4,4,4-d3;36789-14-7;BUTYRIC-4,4,4-D3 ACID;4,4,4-trideuteriobutanoic acid;DTXSID60480869;Butyric acid-4,4,4-d3, 98 atom % D;D98938

Chemical Property of Butyric acid-4,4,4-d3

Chemical Property:

• Melting Point: -6--3 °C(lit.)
• Boiling Point: 162 °C(lit.)
• Flash Point: 72 °C
• PSA: 37.30000
• Density: 0.996 g/mL at 25 °C
• LogP: 0.87110
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 91.071259732
• Heavy Atom Count: 6
• Complexity: 49.5

Purity/Quality:

Butyric-4,4,4-d3Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])CCC(=O)O

Technology Process of Butyric acid-4,4,4-d3

There total 4 articles about Butyric acid-4,4,4-d3 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:

n-butyl-4,4,4-d3 alcohol (64156-70-3) → (4,4,4-2H3)-butyric acid (36789-14-7)

Guidance literature:

With Na₂CrO₇; sulfuric acid;

DOI:10.1021/ja00416a003

Reference yield:

2-bromo-1,1,1-trideuterio-ethane (7439-86-3) + acetic acid (64-19-7,77671-22-8) → (4,4,4-2H3)-butyric acid (36789-14-7)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran;

DOI:10.1002/chem.19970031120

Reference yield:

→ (4,4,4-2H3)-butyric acid (36789-14-7)

Guidance literature:

With potassium hydroxide;

upstream raw materials:

n-butyl-4,4,4-d₃ alcohol

2-bromo-1,1,1-trideuterio-ethane

acetic acid

Downstream raw materials:

n-butyl-4,4,4-d₃ alcohol

1,1,1-Trideuterio-propan

3,3,3-d3-propene

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