7-Oxododecanoic acid

Base Information

• Chemical Name: 7-Oxododecanoic acid
• CAS No.: 54527-26-3
• Molecular Formula: C12H22O3
• Molecular Weight: 214.305
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID00559902
• Metabolomics Workbench ID: 1664
• Nikkaji Number: J206.133C
• Wikidata: Q82442772
• Mol file: 54527-26-3.mol

Synonyms:7-OXODODECANOIC ACID;54527-26-3;MFCD00786094;7-OXODODECANOICACID;SCHEMBL7778441;DTXSID00559902;CHEBI:180016;UYRLZDDBOQZTSR-UHFFFAOYSA-N;LMFA01060184;AKOS003624943;G68566

Chemical Property of 7-Oxododecanoic acid

Chemical Property:

• Vapor Pressure: 2.7E-06mmHg at 25°C
• Melting Point: 51.5-52.5 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 364.1oC at 760 mmHg
• PKA: 4.74±0.10(Predicted)
• Flash Point: 188.2oC
• PSA: 54.37000
• Density: 0.981g/cm3
• LogP: 3.17090
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 214.15689456
• Heavy Atom Count: 15
• Complexity: 187

Purity/Quality:

95% ^*data from raw suppliers

7-Oxododecanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 7-Oxododecanoic acid

There total 10 articles about 7-Oxododecanoic 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:

lauric acid (143-07-7) + trifluoroacetic acid (76-05-1) → 7-oxododecanoic acid (54527-26-3) + 9-oxo-dodecanoic acid (92038-00-1) + 11-oxododecanoic acid (2388-78-5) + 8-oxododecanoic acid (92037-99-5)

Guidance literature:

With tert-butylammonium hexafluorophosphate(V); In dichloromethane; Yield given. Further byproducts given. Yields of byproduct given;

Reference yield:

2-hexanoyl-cyclohexanone (22122-93-6) → 7-oxododecanoic acid (54527-26-3)

Guidance literature:

With potassium hydroxide; In methanol;

DOI:10.1021/ja00885a021

Reference yield:

Hexanoyl chloride (142-61-0) → 7-oxododecanoic acid (54527-26-3)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) benzene, (ii) aq. HCl

2: aq. KOH / methanol

With potassium hydroxide; In methanol;

DOI:10.1021/ja00885a021

upstream raw materials:

4-cyclohexen-1-ylmorpholine

Hexanoyl chloride

2-hexanoyl-cyclohexanone

dodecane-1,7-diol

Downstream raw materials:

lauric acid

7-Hydroxydodecanoic acid

Refernces

• 1、 Hembrock, Annegret,Schaefer, Hans J.,Zimmermann, Gesine. "Selektivitaet der anodischen Oxidation von CH- und CH2-Gruppen; selektive Oxidation von Steroiden an C-6". . p. 1048 - 1049. Retrieved 2007/10/02.