2-Hexyloctanoic acid

Base Information

• Chemical Name: 2-Hexyloctanoic acid
• CAS No.: 60948-91-6
• Deprecated CAS: 53593-94-5
• Molecular Formula: C14H28 O2
• Molecular Weight: 228.375
• Hs Code.: 2915900090
• European Community (EC) Number: 262-534-2
• DSSTox Substance ID: DTXSID2069440
• Nikkaji Number: J268.358J
• Wikidata: Q81996325
• Mol file: 60948-91-6.mol

Synonyms:2-Hexyloctanoic acid;60948-91-6;Octanoic acid, 2-hexyl-;2-Hexyloctanoicacid;EINECS 262-534-2;AI3-11063;2-hexyl-octanoic acid;SCHEMBL112447;DTXSID2069440;F84622

Chemical Property of 2-Hexyloctanoic acid

Chemical Property:

• Vapor Pressure: 1.68E-05mmHg at 25°C
• Refractive Index: 1.4421 (589.3 nm 20℃)
• Boiling Point: 339.6°C at 760 mmHg
• Flash Point: 187.2°C
• PSA: 37.30000
• Density: 0.896g/cm³
• LogP: 4.62800
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 228.208930132
• Heavy Atom Count: 16
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

2-HEXYLOCTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(CCCCCC)C(=O)O

Technology Process of 2-Hexyloctanoic acid

There total 11 articles about 2-Hexyloctanoic 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: 95.4%

di-n-butylmalonic acid (2283-16-1) → α-hexyloctyl acid (60948-91-6)

Guidance literature:

at 170 ℃; Inert atmosphere;

Reference yield: 94.0%

2,2-dihexylmalonic acid (4381-78-6) → α-hexyloctyl acid (60948-91-6)

Guidance literature:

at 150 - 160 ℃; Inert atmosphere;

DOI:10.1007/s11696-017-0230-8

Reference yield: 81.0%

7-formyltridecane (110166-54-6) → α-hexyloctyl acid (60948-91-6)

Guidance literature:

With potassium permanganate; sodium carbonate; In water; acetone; at 20 ℃; for 16h;

DOI:10.1021/jo049860e

upstream raw materials:

diethyl 2,2-dihexylmalonate

1-Iodohexane

diethyl malonate

2,2-dihexylmalonic acid

Downstream raw materials:

2-hexyl-1-octanol

2-hexyl-1-phenyl-1-octanone

7-Tridecylphenyl-carbinol

2-Hexyl-1-phenyl-octan

Refernces

• 1、 -. "Method for preparing Guerbet acids by taking malonate as raw material". . . Retrieved 2017/08/29.
• 2、 Thamyongkit, Patchanita,Speckbacher, Markus,Diers, James R.,Kee, Hooi Ling,Kirmaier, Christine,Holten, Dewey,Bocian, David F.,Lindsey, Jonathan S.. "Swallowtail porphyrins: Synthesis, characterization and incorporation into porphyrin dyads". . p. 3700 - 3710. Retrieved 2007/10/03.