Methyl 12-oxooctadecanoate

Base Information

• Chemical Name: Methyl 12-oxooctadecanoate
• CAS No.: 2380-27-0
• Molecular Formula: C19H36 O3
• Molecular Weight: 312.493
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID20178492
• Nikkaji Number: J144.125F
• Wikidata: Q83048903
• Mol file: 2380-27-0.mol

Synonyms:Methyl 12-oxooctadecanoate;2380-27-0;Methyl 12-ketostearate;Octadecanoic acid, 12-oxo-, methyl ester;Methyl 12-oxostearate;12-oxostearate methyl ester;SCHEMBL40101;Methyl 12-oxooctadecanoate #;DTXSID20178492;12-Oxostearic acid, methyl ester;Methyl 12-oxooctadecanoate, 98%;?12-oxo Stearic Acid methyl ester?;AS-58949;BP-29886;FT-0634231;F87463;4-(2-CHLOROPHENOXY)BENZENESULFONYLCHLORIDE;J-015217

Chemical Property of Methyl 12-oxooctadecanoate

Chemical Property:

• Vapor Pressure: 1.96E-06mmHg at 25°C
• Melting Point: 46-48 °C(lit.)
• Refractive Index: 1.4200 (estimate)
• Boiling Point: 178-180 °C/0.8 mmHg(lit.)
• Flash Point: 166.7°C
• PSA: 43.37000
• Density: 0.911g/cm³
• LogP: 5.59990
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 312.26644501
• Heavy Atom Count: 22
• Complexity: 274

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl 12-Ketostearate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCC(=O)CCCCCCCCCCC(=O)OC
• Uses: Methyl 12-oxooctadecanoate was used in preparation of methyl hexahydro-3-hexyl-6-thioxo-1,2,4,5-tetrazine-3-undecanoate, hexahydrothioxotetrazine fatty derivative, via reaction with thiocarbohydrazide.

Technology Process of Methyl 12-oxooctadecanoate

There total 2 articles about Methyl 12-oxooctadecanoate 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:

6-hexyl-3-(7-methoxycarbonylheptyl)-3,6-dihydro-1,2-dioxine (95336-35-9) → 9,12-Epoxyoctadecansaeure-methylester (34724-76-0) + Methyl stearate (112-61-8) + methyl 12-oxooctadecanoate (2380-27-0) + methyl 9-oxooctadecanoate (1842-70-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 1.5h; Further byproducts given; Ambient temperature;

Reference yield:

6-hexyl-3-(7-methoxycarbonylheptyl)-3,6-dihydro-1,2-dioxine (95336-35-9) → 9,12-Epoxyoctadecansaeure-methylester (34724-76-0) + Methyl stearate (112-61-8) + methyl 12-oxooctadecanoate (2380-27-0) + 9,12-dihydroxyoctadecanoic acid methyl ester (25751-91-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 1.5h; Further byproducts given; Ambient temperature;

Reference yield: 85.0%

methyl 12-oxooctadecanoate (2380-27-0) → methyl 12-hydroxyoctadecanoate (6114-39-2,7309-59-3,82008-61-5,141-23-1)

Guidance literature:

With methanol; sodium tetrahydroborate; at 20 ℃; for 1h;

DOI:10.1016/j.bmc.2021.116254

upstream raw materials:

6-hexyl-3-(7-methoxycarbonylheptyl)-3,6-dihydro-1,2-dioxine

Downstream raw materials:

methyl 12-hydroxyoctadecanoate

undecanedioic acid

2-hexyl-2-(10-methoxycarbonyldecyl)-4,4-dimethyl-3-oxazolidinyloxyl

12-doxylstearic acid

Refernces