Heneicosanoic acid

Base Information

• Chemical Name: Heneicosanoic acid
• CAS No.: 2363-71-5
• Molecular Formula: C21H42O2
• Molecular Weight: 326.563
• Hs Code.: 29159000
• European Community (EC) Number: 219-113-3
• UNII: NRY04FUK8H
• DSSTox Substance ID: DTXSID0021595
• Nikkaji Number: J97.993G
• Wikipedia: Heneicosylic_acid
• Wikidata: Q911218
• Metabolomics Workbench ID: 42
• ChEMBL ID: CHEMBL1172909
• Mol file: 2363-71-5.mol

Synonyms:heneicosanoic acid

Chemical Property of Heneicosanoic acid

Chemical Property:

• Appearance/Colour: white shiny fluffy crystalline powder
• Vapor Pressure: 1.36E-06mmHg at 25°C
• Melting Point: 74-75 °C(lit.)
• Refractive Index: 1.4538 (estimate)
• Boiling Point: 170 °C (0.07501 mmHg)
• PKA: 4.78±0.10(Predicted)
• Flash Point: 173.1°C
• PSA: 37.30000
• Density: 0.883g/cm³
• LogP: 7.50280
• Storage Temp.: 2-8°C
• Solubility.: almost transparency in hot Methanol
• XLogP3: 9.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 326.318480578
• Heavy Atom Count: 23
• Complexity: 238

Purity/Quality:

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

Heneicosanoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Lipids -> Unambiguous Lipids,Biological Agents -> Fatty Acids and Fats
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O
• Uses: Heneicosanoic Acid is a long chain fatty acid used by S.epidermidis for lipopeptide production. In addition, Heneicosanoic Acid can be used as an analytical standard.Environmental contaminants; food contaminants.

Technology Process of Heneicosanoic acid

There total 16 articles about Heneicosanoic 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: 94.0%

1-docosene (1599-67-3) → heneicosanoic acid (2363-71-5)

Guidance literature:

With potassium permanganate; iron(III) chloride; In acetone; at -78 - 20 ℃; for 15.5h;

DOI:10.1016/S0040-4020(02)01227-9

Reference yield: 68.0%

1-heneicosanenitrile (66326-13-4) → heneicosanoic acid (2363-71-5)

Guidance literature:

With sulfuric acid; water; for 8h; Reflux;

DOI:10.1002/chem.200902342

Reference yield:

1-diazo-2-oxoheneicosane (80797-59-7) → heneicosanoic acid (2363-71-5) + 2-Nonadecyl-3-oxo-tricosanoic acid

Guidance literature:

With water; Yield given. Multistep reaction; 1) irradiation, CHCl₃, 14.5 deg C;

DOI:10.1021/ja00328a038

upstream raw materials:

tricosan-2-one

5-oxo-heneicosanoic acid

1-diazo-2-oxoheneicosane

5-oxo-heneicosanoic acid methylamide

Downstream raw materials:

ethyl heneicosanoate

2-Hydroxy-5-methoxy-4-methyl-heneicosanophenon

2-hydroxy-5-heneicosanoyloxy-4-methyl-heneicosanophenon

Henicosanoic acid (S)-1-henicosanoyloxymethyl-3-((2S,3S,4R,5S,6R)-3,4,5-tris-benzyloxy-6-benzyloxymethyl-tetrahydro-pyran-2-yl)-propyl ester

Refernces

• 1、 Lai, Sheng,Lee, Donald G.. "Lewis acid assisted permanganate oxidations". . p. 9879 - 9887. Retrieved 2007/10/03.
• 2、 Holden, David A.,Ringsdorf, Helmut,Haubs, Michael. "Photosensitive Monolayers. Photochemistry of Long-Chain Diazo and Azide Compounds at the Air-Water Interface". . p. 4531 - 4536. Retrieved 2007/10/02.