2-Methyloctanoic acid

Base Information

• Chemical Name: 2-Methyloctanoic acid
• CAS No.: 3004-93-1
• Deprecated CAS: 128441-05-4
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 221-104-4
• NSC Number: 33927
• UNII: J9RJN5ZZ0S
• DSSTox Substance ID: DTXSID80863074
• Nikkaji Number: J205.301B
• Wikidata: Q72493927
• Metabolomics Workbench ID: 158
• Mol file: 3004-93-1.mol

Synonyms:2-Methyloctanoic acid;3004-93-1;Octanoic acid, 2-methyl-;2-methyl-octanoic acid;J9RJN5ZZ0S;Caprylic acid, alpha-methyl-;Caprylic acid, .alpha.-methyl-;EINECS 221-104-4;NSC 33927;NSC-33927;2-methyl octanoic acid;2-Methyloctanoic acid #;UNII-J9RJN5ZZ0S;(+)-2-methyloctanoic acid;(+)-2 -methyloctanoic acid;(+)-2-methyl octanoic acid;SCHEMBL301103;(+/-)-2-methyloctanoic acid;DTXSID80863074;CHEBI:179886;.ALPHA.-METHYLCAPRYLIC ACID;AMY25632;NSC33927;LMFA01020088;MFCD00195640;AKOS010363356;BS-25276;CS-0180940;FT-0691811;EN300-88356;E78344;Z756390482

Chemical Property of 2-Methyloctanoic acid

Chemical Property:

• Vapor Pressure: 0.0057mmHg at 25°C
• Refractive Index: 1.439
• Boiling Point: 253.4 °C at 760 mmHg
• Flash Point: 129.7 °C
• PSA: 37.30000
• Density: 0.919 g/cm³
• LogP: 2.67750
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)C(=O)O

Technology Process of 2-Methyloctanoic acid

There total 86 articles about 2-Methyloctanoic 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: 84.0%

oct-1-ene (111-66-0,25068-25-1) + carbon dioxide (124-38-9,18923-20-1) → 2-methyloctanoic acid (3004-93-1) + nonanoic acid (112-05-0)

Guidance literature:

oct-1-ene; carbon dioxide; With nickel(II) iodide; 1-bromocyclohexane; manganese; Bathocuproine; In N,N-dimethyl-formamide; at 50 ℃; for 40h; Schlenk technique;

With hydrogenchloride; In water; N,N-dimethyl-formamide; Reagent/catalyst; Temperature; Solvent;

Reference yield: 8.0%

octane (111-65-9) + carbon monoxide (201230-82-2) → 2-methyloctanoic acid (3004-93-1) + (+/-)-2-n-propylhexanoic acid (3274-28-0) + 2-ethylheptanoic acid (3274-29-1)

Guidance literature:

With dipotassium peroxodisulfate; [Cu((2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide(-2H))]₄*4EtOH; water; In acetonitrile; at 60 ℃; for 4h; under 15201 Torr; Reagent/catalyst; regioselective reaction; Autoclave;

DOI:10.1039/c3dt52453a

Reference yield: 5.0%

octane (111-65-9) + carbon monoxide (201230-82-2) → 2-methyloctanoic acid (3004-93-1) + 2-ethylheptanoic acid (3274-29-1)

Guidance literature:

With dipotassium peroxodisulfate; [Cu2Mg2(μ-Htea)2(μ6-pma)(H2O)6]n*6nH2O; water; In acetonitrile; at 60 ℃; for 4h; under 15201 Torr; Autoclave;

DOI:10.1021/cg201459k

upstream raw materials:

(R)-(-)-2-iodooctane

o-2-Octylphenol

2-methyloctan-1-ol

trihexylaluminium

Downstream raw materials:

(R)-(-)-2-methyloctanoic acid

(2S)-2-Methyl-octanoic acid

(10RS)-10-methylhexadecanoic acid

Toluene-4-sulfonic acid 2-methyl-octyl ester

Refernces

• 1、 de Windt, Lafayette N. J.,Fernández, Zulema,Fernández-Míguez, Manuel,Freire, Félix,Palmans, Anja R. A.. "Elucidating the Supramolecular Copolymerization of N- and C-Centered Benzene-1,3,5-Tricarboxamides: The Role of Parallel and Antiparallel Packing of Amide Groups in the Copolymer Microstructure". supporting information. . Retrieved 2021/12/06.
• 2、 Yuan, Qiao,Song, Xiangen,Feng, Siquan,Jiang, Miao,Yan, Li,Li, Jingwei,Ding, Yunjie. "An efficient and ultrastable single-Rh-site catalyst on a porous organic polymer for heterogeneous hydrocarboxylation of olefins". supporting information. p. 472 - 475. Retrieved 2021/01/25.