3-Chloro-1,2-propanediol 1-Palmitate

Base Information

• Chemical Name: 3-Chloro-1,2-propanediol 1-Palmitate
• CAS No.: 30557-04-1
• Molecular Formula: C₁₉H₃₇ClO₃
• Molecular Weight: 348.954
• Hs Code.: 2915709000
• UNII: F94G01857T
• DSSTox Substance ID: DTXSID50952848
• Nikkaji Number: J25.529G
• Wikidata: Q27277834
• Mol file: 30557-04-1.mol

Synonyms:3-chloro-1,2-propanediol 1-palmitate;3-MCPD 1-palmitate

Chemical Property of 3-Chloro-1,2-propanediol 1-Palmitate

Chemical Property:

• Vapor Pressure: 9.35E-10mmHg at 25°C
• Melting Point: 27-28oC
• Boiling Point: 444.2°Cat760mmHg
• PKA: 12.75±0.20(Predicted)
• Flash Point: 222.4°C
• PSA: 46.53000
• Density: 0.983g/cm³
• LogP: 5.61060
• Storage Temp.: -20°C Freezer
• XLogP3: 7.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 18
• Exact Mass: 348.2431227
• Heavy Atom Count: 23
• Complexity: 259

Purity/Quality:

NLT 98% ^*data from raw suppliers

rac1-Palmitoyl-3-chloropropanediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CCl)O
• Uses: Fatty acid ester with glycerol chlorohydrins shows mutagenic activity

Technology Process of 3-Chloro-1,2-propanediol 1-Palmitate

There total 4 articles about 3-Chloro-1,2-propanediol 1-Palmitate 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: 80.0%

1-hexadecylcarboxylic acid (57-10-3) + epichlorohydrin (106-89-8,24969-06-0,13403-37-7) → 1-palmitoyl-3-chloro-1,2-propanediol (30557-04-1)

Guidance literature:

With tetrabutylammomium bromide; In ethanol; at 85 ℃; for 15h;

DOI:10.2174/1570178612666150629181035

Reference yield: 70.0%

oxiranyl-methanol (556-52-5) + n-hexadecanoyl chloride (112-67-4) → hexadecanoic acid, glycidyl ester (7501-44-2) + 1-palmitoyl-3-chloro-1,2-propanediol (30557-04-1)

Guidance literature:

With pyridine; at 20 ℃;

DOI:10.1007/s11746-011-1802-3

Reference yield: 64.0%

3-monochloro-1,2-propanediol (96-24-2) + n-hexadecanoyl chloride (112-67-4) → 3?monochloropropane 1,2-diol dipalmitate (51930-97-3) + 1-palmitoyl-3-chloro-1,2-propanediol (30557-04-1) + rac-2-palmitoyl-3-chloropropanediol (20618-92-2)

Guidance literature:

With pyridine; at 20 ℃; for 2h;

DOI:10.1007/s11746-011-1802-3

upstream raw materials:

3-monochloro-1,2-propanediol

n-hexadecanoyl chloride

oxiranyl-methanol

1-hexadecylcarboxylic acid

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