2-HEXYLDECANOIC ACID

Base Information

• Chemical Name: 2-HEXYLDECANOIC ACID
• CAS No.: 25354-97-6
• Deprecated CAS: 53593-96-7,1094212-97-1
• Molecular Formula: C16H32 O2
• Molecular Weight: 256.429
• Hs Code.: 29159000
• European Community (EC) Number: 246-885-9
• UNII: 49M19XFI8B
• DSSTox Substance ID: DTXSID7044893
• Nikkaji Number: J47.573D
• Wikidata: Q27259295
• Metabolomics Workbench ID: 235
• ChEMBL ID: CHEMBL3182660
• Mol file: 25354-97-6.mol

Synonyms:2-Hexyldecanoicacid; C16 Guerbet fatty acid; Isocarb 16

Chemical Property of 2-HEXYLDECANOIC ACID

Chemical Property:

• Appearance/Colour: colourless to yellow liquid
• Vapor Pressure: 1.6E-06mmHg at 25°C
• Melting Point: 10°C
• Refractive Index: 1.4460
• Boiling Point: 165 - 168 C at 2 mm Hg
• PKA: 4.90±0.40(Predicted)
• Flash Point: 174 C
• PSA: 37.30000
• Density: 0,88 g/cm3
• LogP: 5.40820
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 70.83μg/L at 20℃
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 256.240230259
• Heavy Atom Count: 18
• Complexity: 190

Purity/Quality:

98% ^*data from raw suppliers

2-Hexyldecanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC(CCCCCC)C(=O)O
• Uses: 2-Hexyldecanoic Acid is used in preparation of cationic lipid; pharmaceutical compound and treatment agent containing lipid and siRNA for suppressing expression of hepatitis B virus gene. 2-Hexyldecanoic acid may be used as amidating agent for the suppression of side-chain crystallization during the synthesis of amphiphilic macromolecules. It may be employed as a surrogate carboxylic acid in a study.

Technology Process of 2-HEXYLDECANOIC ACID

There total 13 articles about 2-HEXYLDECANOIC 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: 96.31%

2-hexyl-2-octylmalonic acid (87549-17-5) → 2-hexyldecanoic acid (25354-97-6)

Guidance literature:

at 160 ℃; Inert atmosphere;

Reference yield: 91.3%

methanol (67-56-1) + 1-Chlorohexane (544-10-5) + methyl octanate (111-11-5) → 2-hexyldecanoic acid (25354-97-6)

Guidance literature:

methanol; 1-Chlorohexane; methyl octanate; With sodium hydroxide; at 20 - 60 ℃; for 6h; Large scale;

With water; sodium hydroxide; at 60 ℃; for 6h; Large scale;

Reference yield: 65.0%

1-decanoic acid (334-48-5) + 1-Iodohexane (638-45-9) → 2-hexyldecanoic acid (25354-97-6)

Guidance literature:

1-decanoic acid; With sodium hydride; lithium diisopropyl amide; In tetrahydrofuran; at 0 - 20 ℃; for 0.5h;

1-Iodohexane; at 45 ℃; for 6h;

upstream raw materials:

oct-1-ene

Octanoic acid

2-hexyl-2-octylmalonic acid

diethyl 2-hexylmalonate

Downstream raw materials:

2-Hexyl-1-((4R,5S)-4-methyl-5-phenyl-2-thioxo-oxazolidin-3-yl)-decan-1-one

2-hexyldecan-1-ol

7-(bromomethyl)pentadecane

2-hexyldecyl-4-methylbenzene sulfonate

Refernces

• 1、 -. "Synthesis method of Guerbet acid". Paragraph 0045; 0049-0050. . Retrieved 2020/07/02.
• 2、 -. "Extraction of metal values". . . Retrieved 2008/06/13.