3-Butylheptanoic acid

Base Information

• Chemical Name: 3-Butylheptanoic acid
• CAS No.: 58888-90-7
• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.294
• DSSTox Substance ID: DTXSID80207595
• Wikidata: Q83081523
• Mol file: 58888-90-7.mol

Synonyms:3-Butylheptanoic acid;58888-90-7;Heptanoic acid, 3-butyl-;Acide dibutylpropionique [French];Acide dibutylpropionique;Acide butyl-3 heptanoique [French];Acide butyl-3 heptanoique;BRN 2241803;SCHEMBL10707793;DTXSID80207595;AKOS006277665;LS-74370

Chemical Property of 3-Butylheptanoic acid

Chemical Property:

• Vapor Pressure: 0.000557mmHg at 25°C
• Boiling Point: 289.3°C at 760 mmHg
• Flash Point: 154.2°C
• PSA: 37.30000
• Density: 0.908g/cm³
• LogP: 3.45770
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

3-BUTYLHEPTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CCCC)CC(=O)O

Technology Process of 3-Butylheptanoic acid

There total 10 articles about 3-Butylheptanoic 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: 90.0%

3-Butyl-heptanoic acid 2,6-di-tert-butyl-4-methoxy-phenyl ester (101697-08-9) → 3-butylheptanoic acid (58888-90-7)

Guidance literature:

With ammonium cerium(IV) nitrate; In acetonitrile; for 50h;

DOI:10.1021/jo00359a062

Reference yield:

nonanone-5 (502-56-7) → 3-butylheptanoic acid (58888-90-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 67.3 g / Zn / benzene / 1.5 h / Heating

2: 1.) formic acide, 2.) H₂ / 2.) 5 percent Pd/C / 1.) 1 h, reflux; 2.) methanol, rt

3: 4.1 g / aq. sodium carbonate / methanol / 2 h / Heating

With formic acid; hydrogen; sodium carbonate; zinc; palladium on activated charcoal; In methanol; benzene;

DOI:10.1016/S0040-4020(01)92352-X

Reference yield:

butyl-3 hydroxy-3 heptanoate d'ethyle (80256-55-9) → 3-butylheptanoic acid (58888-90-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) formic acide, 2.) H₂ / 2.) 5 percent Pd/C / 1.) 1 h, reflux; 2.) methanol, rt

2: 4.1 g / aq. sodium carbonate / methanol / 2 h / Heating

With formic acid; hydrogen; sodium carbonate; palladium on activated charcoal; In methanol;

DOI:10.1016/S0040-4020(01)92352-X

upstream raw materials:

3-butyl-3-hydroxy-heptanoic acid

tert-butylmagnesium chloride

(Z)-2-(trimethylsilyl)-2-heptenoic acid

butyl-3 heptanoate d'ethyle