2-Butyloctanoic acid

Base Information

• Chemical Name: 2-Butyloctanoic acid
• CAS No.: 27610-92-0
• Deprecated CAS: 53687-45-9
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• European Community (EC) Number: 248-570-1
• UNII: 89379760R4
• DSSTox Substance ID: DTXSID40884907
• Nikkaji Number: J64.737C
• Wikidata: Q27269992
• ChEMBL ID: CHEMBL1789216
• Mol file: 27610-92-0.mol

Synonyms:2-Butyloctanoic acid;27610-92-0;OCTANOIC ACID, 2-BUTYL-;butyloctanoic acid;5-Undecanecarboxylic acid;2-Butyloctansaeure;2-Butyloctansaeure [German];EINECS 248-570-1;BRN 1765736;UNII-89379760R4;(R)-2-Butyloctanoic acid;(S)-2-Butyloctanoic acid;89379760R4;2-butyl octanoic acid;Octanoic acid,2-butyl-;ISOCARB 12 ACID;JARIC I-12;2-Butyloctanoic acid, 96%;SCHEMBL112564;CHEMBL1789216;BUTYLOCTANOIC ACID [INCI];DTXSID40884907;.ALPHA.-BUTYLCAPRYLIC ACID;(+/-)-2-BUTYLOCTANOIC ACID;AKOS015894316;CS-W015603;2-BUTYLOCTANOIC ACID, (+/-)-;LS-97953;D94634;A876885;J-016825;Q27269992

Chemical Property of 2-Butyloctanoic acid

Chemical Property:

• Vapor Pressure: 0.000174mmHg at 25°C
• Refractive Index: n20/D 1.438(lit.)
• Boiling Point: 306.6 °C at 760 mmHg
• PKA: 4.82±0.40(Predicted)
• Flash Point: 165.7 °C
• PSA: 37.30000
• Density: 0.903 g/cm³
• LogP: 3.84780
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
• Water Solubility.: 2.2mg/L at 20℃
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 143

Purity/Quality:

99.9% ^*data from raw suppliers

2-Butyloctanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(CCCC)C(=O)O
• Uses: 2-Butyloctanoic Acid is a fenton and photo-fenton oxidation of textile effluents.

Technology Process of 2-Butyloctanoic acid

There total 14 articles about 2-Butyloctanoic 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: 96.0%

2-butyl-2-hexylmalonic acid → 2-butyloctanoic acid (27610-92-0)

Guidance literature:

at 150 - 160 ℃; Inert atmosphere;

DOI:10.1007/s11696-017-0230-8

Reference yield: 91.43%

methanol (67-56-1) + 1-bromo-butane (109-65-9) + octanoic acid ethyl ester (106-32-1) → 2-butyloctanoic acid (27610-92-0)

Guidance literature:

methanol; 1-bromo-butane; octanoic acid ethyl ester; With sodium hydroxide; at 20 - 55 ℃; for 7h; Large scale;

With water; sodium carbonate; at 70 ℃; for 6h; Large scale;

Reference yield:

5-undecene (4941-53-1,764-96-5,764-97-6) + carbon monoxide (201230-82-2) → α-n-pentylheptanoic acid (5422-52-6) + 2-butyloctanoic acid (27610-92-0)

Guidance literature:

With water; toluene-4-sulfonic acid; acetic acid; at 100 ℃; for 20h; under 30003 Torr; Reagent/catalyst; Inert atmosphere; Autoclave;

upstream raw materials:

2-(n-butyl)octanol

3-butyl-4-pentylidene-oxetan-2-one

1-bromo-hexane

1-Chlorohexane

Downstream raw materials:

2-(n-butyl)octanol

dimethyl 5-(2-butyloctanamido)isophthalic acid

(1-butyl)heptyl bromide

Refernces

• 1、 -. "Synthesis method of Guerbet acid". Paragraph 0031-0035. . Retrieved 2020/07/02.
• 2、 -. "Method for preparing Guerbet acids by taking malonate as raw material". Paragraph 0030. . Retrieved 2017/08/29.