2,2-Dideuteriododecanoic acid

Base Information

• Chemical Name: 2,2-Dideuteriododecanoic acid
• CAS No.: 64118-39-4
• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 202.305
• DSSTox Substance ID: DTXSID70481362
• Wikidata: Q82316722
• Mol file: 64118-39-4.mol

Synonyms:64118-39-4;2,2-dideuteriododecanoic acid;DODECANOIC-2,2-D2 ACID;Lauric acid-d2;Lauric-2,2-d2 acid;dodecanoic acid-d2;DTXSID70481362;HY-Y0366S2;Lauric-2,2-d2 acid, 98 atom % D;CS-0203921;D98827

Chemical Property of 2,2-Dideuteriododecanoic acid

Chemical Property:

• Melting Point: 44-46 °C(lit.)
• Boiling Point: 225 °C100 mm Hg(lit.)
• Flash Point: 113 °C
• PSA: 37.30000
• LogP: 3.99190
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 202.190183496
• Heavy Atom Count: 14
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

2,2-Dideuteriododecanoicacid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-28

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCCCCC(=O)O
• Isomeric SMILES: [2H]C([2H])(CCCCCCCCCC)C(=O)O
• Uses: Dodecanoic-2,2-d2 Acid (CAS# 64118-39-4) is a useful isotopically labeled research compound.

Technology Process of 2,2-Dideuteriododecanoic acid

There total 5 articles about 2,2-Dideuteriododecanoic 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:

2,2-Dideuteriododecyl aldehyde (129355-47-1) → 2,2-di-2H-lauric acid (64118-39-4)

Guidance literature:

With potassium permanganate; sulfuric acid; In water; for 2h;

DOI:10.1021/j100188a058

Reference yield:

Dodecanal (112-54-9) → 2,2-di-2H-lauric acid (64118-39-4)

Guidance literature:

Multi-step reaction with 2 steps

1: D₂O, pyridine / 16 h / Heating

2: KMnO₄, 95.5 percent H₂SO₄ / H₂O / 2 h

With pyridine; potassium permanganate; sulfuric acid; water-d2; In water;

DOI:10.1021/j100188a058

Reference yield:

methyl 2,2-dideuterododecanoate (56599-53-2) → 2,2-di-2H-lauric acid (64118-39-4)

Guidance literature:

With alkaline solution;

DOI:10.1139/v58-063

upstream raw materials:

methyl 2,2-dideuterododecanoate

2,2-Dideuteriododecyl aldehyde

Dodecanal

1-Decene

Downstream raw materials:

N-2,2-Dideuteriododecanoyl-L-alanine

Refernces