6-Methylheptanoic acid

Base Information

• Chemical Name: 6-Methylheptanoic acid
• CAS No.: 929-10-2
• Deprecated CAS: 1617572-61-8
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• European Community (EC) Number: 246-617-0
• UNII: 7R20G8CX85
• DSSTox Substance ID: DTXSID80865871
• Nikkaji Number: J236.027F
• Wikidata: Q27268731
• Metabolomics Workbench ID: 300
• Mol file: 929-10-2.mol

Synonyms:cekanoic C8 acid

Chemical Property of 6-Methylheptanoic acid

Chemical Property:

• Refractive Index: 1.426 (589.3 nm 20℃)
• Boiling Point: 234.6 °C at 760 mmHg
• PKA: 4.78±0.10(Predicted)
• Flash Point: 116.6 °C
• PSA: 37.30000
• Density: 0.926 g/cm³
• LogP: 2.28740
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Miscible with chloroform and methanol. Slightly miscible with water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 97.4

Purity/Quality:

97% ^*data from raw suppliers

6-MethylheptanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCCC(=O)O

Technology Process of 6-Methylheptanoic acid

There total 2 articles about 6-Methylheptanoic 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:

C48H53NO7 → oenanthic acid (111-14-8) + Octanoic acid (124-07-2) + isooctanoic acid (929-10-2) + 1-decanoic acid (334-48-5)

Guidance literature:

C₄₈H₅₃NO₇; With potassium permanganate; sodium periodate; potassium carbonate; In tert-butyl alcohol; at 37 ℃; for 18h;

With sulfuric acid; In tert-butyl alcohol;

DOI:10.1016/j.bmc.2011.06.051

Reference yield:

C61H107NO19 → oenanthic acid (111-14-8) + Octanoic acid (124-07-2) + isooctanoic acid (929-10-2) + 1-decanoic acid (334-48-5) + undecylenic acid (112-37-8) + isolauric acid (2724-56-3)

Guidance literature:

C₆₁H₁₀₇NO₁₉; With hydrogenchloride; methanol; at 80 ℃; for 12h; Sealed tube;

With potassium permanganate; sodium periodate; potassium carbonate; In tert-butyl alcohol; at 37 ℃; for 18h;

With sulfuric acid; In tert-butyl alcohol;

DOI:10.1016/j.bmc.2011.06.051

Reference yield: 94.0%

isooctanoic acid (929-10-2) + (2S,3S)-N-(benzyloxycarbonyl)-3-hydroxyleucine benzyl ester (84500-43-6) → (2S,3S)-N-(benzyloxycarbonyl)-O-(6'-methylheptanoyl)-3-hydroxyleucine benzyl ester (1647153-61-4)

Guidance literature:

With dmap; diisopropyl-carbodiimide; In tetrahydrofuran; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.3762/bjoc.10.113

Downstream raw materials:

14-methylpentadecanoic acid

6-methylheptanol

(S)-N-(6-methylheptanoyl)serine benzyl ester

(4R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)dihydro-furan-2(3H)-one