2-Butyloctanedioic acid

Base Information

• Chemical Name: 2-Butyloctanedioic acid
• CAS No.: 50905-10-7
• Deprecated CAS: 149675-91-2
• Molecular Formula: C12H22O4
• Molecular Weight: 230.304
• Hs Code.: 2917190090
• European Community (EC) Number: 431-210-4
• DSSTox Substance ID: DTXSID80424164,DTXSID30965158
• Nikkaji Number: J366.511I
• Mol file: 50905-10-7.mol

Synonyms:2-butyloctanedioic acid;50905-10-7;Octanedioic acid, 2-butyl-;2-butyloctanedioicacid;butyl 1,6-dicarboxy-hexane;SCHEMBL154649;(R,S)-2-Butyloctanedioic acid;DTXSID30965158;DTXSID80424164;OWCLRJQYKBAMOL-UHFFFAOYSA-N;MFCD22373402;DS-19204;FT-0691590;E78536;EC 431-210-4;149675-91-2

Chemical Property of 2-Butyloctanedioic acid

Chemical Property:

• Boiling Point: 397.1°Cat760mmHg
• PKA: 4.77±0.10(Predicted)
• Flash Point: 208.1°C
• PSA: 37.30000
• Density: 1.064g/cm³
• LogP: 3.84780
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 213

Purity/Quality:

99.9% ^*data from raw suppliers

2-ButylOctanedioicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Butyloctanedioic acid

There total 3 articles about 2-Butyloctanedioic 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:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) + Adipic acid (124-04-9) + 1,12-dodecanedioic acid (693-23-2) + 2-butyloctane-1,8-dicarboxylic acid (50905-10-7) + bicyclohexyl-2,2'-dione (32673-76-0) + hexanoic acid (142-62-1)

Guidance literature:

With dihydrogen peroxide; at 110 ℃; Product distribution; other temperatures; effect of temperature, H₂O₂ concentration and reagents ratio on the product mixture composition; oxidative cleavage of cycloalkanones by hydrogen peroxide; thermal decomposition of cyclohexanone peroxide;

DOI:10.1007/BF00952848

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → Adipic acid (124-04-9) + 1,12-dodecanedioic acid (693-23-2) + 2-butyloctane-1,8-dicarboxylic acid (50905-10-7) + hexanoic acid (142-62-1)

Guidance literature:

With dihydrogen peroxide; at 130 ℃; Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1007/BF00952848

Reference yield:

1-hydroperoxycyclohexanol (2408-01-7) → Adipic acid (124-04-9) + 5-hexenoic acid (1577-22-6) + 1,12-dodecanedioic acid (693-23-2) + 2,3-dibutylbutane-1,4-dioic acid (33053-07-5) + 2-butyloctane-1,8-dicarboxylic acid (50905-10-7) + hexanoic acid (142-62-1)

Guidance literature:

With magnesium oxide; iron(II) sulfate; In methanol; water; at 15 - 18 ℃; for 1h; Product distribution;

DOI:10.1007/BF00953093

upstream raw materials:

1-hydroperoxycyclohexanol

cyclohexanone

Refernces

• 1、 Starostin, E. K.,Aleksandrov, A. V.,Slinkin, A. A.,Shteinshneider, A. Ya.,Nikishin, G. I.. "DECOMPOSITION OF CYCLOHEXANONE HYDROPEROXIDE BY THE ACTION OF IRON SULFATE IN THE PRESENCE OF MAGNESIUM OXIDE". . p. 543 - 545. Retrieved 2007/10/02.