7-Oxooctanoic acid

Base Information

• Chemical Name: 7-Oxooctanoic acid
• CAS No.: 14112-98-2
• Molecular Formula: C8H14 O3
• Molecular Weight: 158.197
• Hs Code.: 2918300090
• European Community (EC) Number: 237-967-5
• DSSTox Substance ID: DTXSID10161575
• Nikkaji Number: J206.103A
• Wikidata: Q83030001
• Metabolomics Workbench ID: 1545
• Mol file: 14112-98-2.mol

Synonyms:7-ketooctanoic acid;7-oxooctanoic acid

Chemical Property of 7-Oxooctanoic acid

Chemical Property:

• Vapor Pressure: 0.000127mmHg at 25°C
• Melting Point: 27-29 °C(lit.)
• Refractive Index: 1.4310 (estimate)
• Boiling Point: 160-162 °C4 mm Hg(lit.)
• PKA: 4.75±0.10(Predicted)
• Flash Point: 156.2°C
• PSA: 54.37000
• Density: 1.038g/cm³
• LogP: 1.61050
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

98%,99%, ^*data from raw suppliers

7-Oxooctanoic acid 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)CCCCCC(=O)O
• Uses: 7-Oxooctanoic acid was employed as test compound to investigate the applicability of high-resolution electrospray ionization mass spectrometry to the measurements of average oxygen to carbon ratio (O/C) in secondary organic aerosols. It may be used in the synthesis of hapten, which was used to obtain antibody for the detection of triacetone triperoxide (an improvised explosive). It may be used in the synthesis of “queen substance” of the honey bee.

Technology Process of 7-Oxooctanoic acid

There total 34 articles about 7-Oxooctanoic 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: 87.0%

2-acetylcyclohexanone (874-23-7,125117-37-5) → 7-oxooctanoic acid (14112-98-2)

Guidance literature:

With iron(III) trifluoromethanesulfonate; water; at 80 ℃; for 10h; Neat (no solvent);

DOI:10.1002/ejoc.201000128

Reference yield: 85.0%

2-acetylcyclohexanone (874-23-7,125117-37-5) + acetylacetone (123-54-6,81235-32-7) → 7-oxooctanoic acid (14112-98-2)

Guidance literature:

With water; indium(III) triflate; at 80 ℃; for 24h;

DOI:10.1002/anie.200702798

Reference yield: 77.0%

pent-4-enoic acid (591-80-0) + acetone (67-64-1) → 7-oxooctanoic acid (14112-98-2)

Guidance literature:

With tert-butylamine; In water; at 20 ℃; Inert atmosphere; Irradiation;

DOI:10.1007/s11164-012-0636-4

upstream raw materials:

2-methyl-cycloheptanone

2-acetylcyclohexanone

1-[5-(2-hydroxy-ethyl)-thiophen-2-yl]-ethanone

2-(5-chloro-pentyl)-2-methyl-[1,3]dioxolane

Downstream raw materials:

7-Oxo-octansaeure-(2-trimethylsilyl-ethylester)

2-(7-Oxo-octanoyl)-4,5-dimethoxy-phenylessigsaeure-methylester

3,5-Dimethoxy-2-<7-oxo-octanoyl>-phenylessigsaeure-methylester

3,5-Dimethoxy-2-(7-oxo-octanoyl)-phenylessigsaeure-benzylester

Refernces

• 1、 Bel'skii,I.F. et al.. "-". . . Retrieved 1967.
• 2、 Isaeva, Z. G.,Karaseva, A. N.,Karlin, V. V.,Savukhin, L. A.. "ALLYLIC OXIDATION OF 1-METHYL-1-CYCLOHEPTENE". . p. 1947 - 1949. Retrieved 1986.
• 3、 Jassem, Ahmed Majeed,Chen, Beining. "Ultrasound-assisted synthesis and in vitro antimicrobial activity of novel 5-oxo-2-pyrrolidinecarboxamides and 7-oxo-2-azepanecarboxamides". . p. 3575 - 3586. Retrieved 2021.
• 4、 Fei, Jun,Wang, Zhen,Cai, Zheren,Sun, Hao,Cheng, Xu. "Synthesis of α-Tertiary Amine Derivatives by Intermolecular Hydroamination of Unfunctionalized Alkenes with Sulfamates under Trifluoromethanesulfonic Acid Catalysis". supporting information. p. 4063 - 4068. Retrieved 2016/01/25.