Caproic acid-6,6,6-d3

Base Information

• Chemical Name: Caproic acid-6,6,6-d3
• CAS No.: 55320-69-9
• Molecular Formula: C6H9D3O2
• Molecular Weight: 119.18
• European Community (EC) Number: 693-063-4
• DSSTox Substance ID: DTXSID10481164
• Nikkaji Number: J594.967J
• Wikidata: Q82316416
• Mol file: 55320-69-9.mol

Synonyms:55320-69-9;Hexanoic-6,6,6-d3 acid;Caproic acid-6,6,6-d3;Hexanoic acid-d3;6,6,6-trideuteriohexanoic acid;Hexanoic acid-6,6,6-d3;HEXANOIC-6,6,6-D3ACID;SCHEMBL1331152;(6,6,6-?H?)hexanoic acid;DTXSID10481164;HY-N4078S1;Hexanoic acid-6,6,6-d3, 99 atom % D;CS-0202856;D97910

Chemical Property of Caproic acid-6,6,6-d3

Chemical Property:

• Melting Point: -3 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)
• Boiling Point: 202-203 °C(lit.)
• Flash Point: 220 °F
• PSA: 37.30000
• Density: 0.951 g/mL at 25 °C
• LogP: 1.65130
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 119.102559859
• Heavy Atom Count: 8
• Complexity: 68.9

Purity/Quality:

NLT 98% ^*data from raw suppliers

Hexanoic-6,6,6-d3Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC(=O)O
• Isomeric SMILES: [2H]C([2H])([2H])CCCCC(=O)O

Technology Process of Caproic acid-6,6,6-d3

There total 6 articles about Caproic acid-6,6,6-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: 39.0%

carbon dioxide (124-38-9,18923-20-1) + 1-Brom-<5,5,5-D3>pentan (75736-50-4) → 6,6,6-trideuteriohexanoic acid (55320-69-9)

Guidance literature:

With magnesium;

Reference yield:

oxirane (75-21-8,99932-75-9) + ethyl-2,2,2-d3-malonic acid (70907-93-6) → 6,6,6-trideuteriohexanoic acid (55320-69-9)

Guidance literature:

Multistep reaction;

DOI:10.1021/ja00258a006

Reference yield:

5-phenoxyvaleric acid (7170-40-3) → 6,6,6-trideuteriohexanoic acid (55320-69-9)

Guidance literature:

Multi-step reaction with 5 steps

1: 43 percent / LiAlD₄

2: 89 percent / KOH

3: 59 percent / LiAlD₄

4: 81 percent / BBr₃

5: 39 percent / Mg

With potassium hydroxide; lithium aluminium deuteride; boron tribromide; magnesium;

upstream raw materials:

oxirane

ethyl-2,2,2-d₃-malonic acid

carbon dioxide

1-Brom-<5,5,5-D3>pentan