Hexadecanoic-2,2-d2 acid

Base Information

• Chemical Name: Hexadecanoic-2,2-d2 acid
• CAS No.: 62689-96-7
• Molecular Formula: C16H30D2O2
• Molecular Weight: 258.413
• European Community (EC) Number: 622-696-0
• DSSTox Substance ID: DTXSID50493908
• Nikkaji Number: J1.301.708E
• Mol file: 62689-96-7.mol

Synonyms:Hexadecanoic-2,2-d2 acid;62689-96-7;Palmitic acid-d2;Palmitic acid-2,2-d2;2,2-dideuteriohexadecanoic acid;palmitic-d2;(2,2-~2~H_2_)Hexadecanoic acid;(2,2-?H?)hexadecanoic acid;SCHEMBL1332271;Hexadecanoic-2,2-d2acid(9ci);DTXSID50493908;HY-N0830S4;Palmitic acid-2,2-d2, 98 atom % D;MS-23647;CS-0203917;D99440;Palmitic acid-2,2-d2, S & P tested, 98 atom % D

Chemical Property of Hexadecanoic-2,2-d2 acid

Chemical Property:

• Vapor Pressure: 3.28E-05mmHg at 25°C
• Melting Point: 61-62.5 °C(lit.)
• Refractive Index: 1.453
• Boiling Point: 340.6 °C at 760 mmHg
• Flash Point: 154.1 °C
• PSA: 37.30000
• Density: 0.899 g/cm³
• LogP: 5.55230
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 258.252783751
• Heavy Atom Count: 18
• Complexity: 178

Purity/Quality:

98% ^*data from raw suppliers

Palmitic acid-2,2-d2 98 atom % D ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O
• Isomeric SMILES: [2H]C([2H])(CCCCCCCCCCCCCC)C(=O)O

Technology Process of Hexadecanoic-2,2-d2 acid

There total 2 articles about Hexadecanoic-2,2-d2 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-hexadecylcarboxylic acid (57-10-3) → [2,2-2H2]hexadecanoic acid (62689-96-7)

Guidance literature:

With water-d2; sulfuric acid-d2; at 98 - 100 ℃;

DOI:10.1021/ja01288a506

Reference yield:

→ [2,2-2H2]hexadecanoic acid (62689-96-7)

Guidance literature:

Na-Salz der undeuterierten Saeure, D2O-NaOD;

DOI:10.1007/BF02532978

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + [2,2-2H2]hexadecanoic acid (62689-96-7) → hexadecanoic acid methyl ester (112-39-0)

Guidance literature:

With sodium hydride; ethylenediamine; at 60 ℃; for 0.25h; Mechanism; var.: further acids;

DOI:10.1139/v82-182

upstream raw materials:

1-hexadecylcarboxylic acid

Downstream raw materials:

hexadecanoic acid methyl ester