Cyclohexanecarboxylic acid

Base Information

• Chemical Name: Cyclohexanecarboxylic acid
• CAS No.: 98-89-5
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 29172090
• European Community (EC) Number: 202-711-3,256-790-4
• NSC Number: 452
• UNII: H9VKD9VL18
• DSSTox Substance ID: DTXSID8059180
• Nikkaji Number: J38.185C
• Wikipedia: Cyclohexanecarboxylic_acid
• Wikidata: Q5198713
• Metabolomics Workbench ID: 44837
• Mol file: 98-89-5.mol

Synonyms:cyclohexanecarboxylic acid;cyclohexanecarboxylic acid, calcium salt;cyclohexanecarboxylic acid, cobalt salt;cyclohexanecarboxylic acid, lead salt;cyclohexanecarboxylic acid, potassium salt;cyclohexanecarboxylic acid, sodium salt;cyclohexanecarboxylic acid, sodium salt, 11C-labeled

Chemical Property of Cyclohexanecarboxylic acid

Chemical Property:

• Appearance/Colour: white crystalline solid
• Vapor Pressure: 0.02mmHg at 25°C
• Melting Point: 29-31 °C
• Refractive Index: 1.460 - 1.462
• Boiling Point: 233 °C at 760 mmHg
• PKA: 4.9(at 25℃)
• Flash Point: 107 °C
• PSA: 37.30000
• Density: 1.079 g/cm³
• LogP: 1.65130
• Storage Temp.: Store below +30°C.
• Solubility.: H2O: soluble0.201g in 100g at 15°C
• Water Solubility.: 0.201 g/100 mL (15 ºC)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

98.0% ^*data from raw suppliers

Cyclohexanecarboxylic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 37/38-41-36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: C1CCC(CC1)C(=O)O
• Description: Cyclohexanecarboxylic acid, also known as hexahydrobenzoic acid or carboxycyclohexane, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Cyclohexanecarboxylic acid is a weakly acidic compound (based on its pKa). Cyclohexanecarboxylic acid exists in all living organisms, ranging from bacteria to humans. Cyclohexanecarboxylic acid is an acidic, cheese, and fruity tasting compound. Outside of the human body,. A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group.
• Uses: Cyclohexanecarboxylic acid can be used to determine complex binding constants of the three native cyclodextrins with seven cyclohexane derivatives. Cyclohexanecarboxylic acid may be used as an analytical standard for the determination of the analyte in wine and other alcoholic beverages, edible salts and high-salinity foods, and ethanolic extract of Centella asiatica by various analytical techniques. Paint and varnish driers, dry-cleaning soaps, lubricating oils, stabilizer for rubber.

Technology Process of Cyclohexanecarboxylic acid

There total 322 articles about Cyclohexanecarboxylic 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: 8.0%

cyclohexane (110-82-7,25012-93-5) + carbon monoxide (201230-82-2) → dicyclohexyl ketone (119-60-8) + Cyclohexyl methyl ketone (823-76-7) + cyclohexanecarbaldehyde (2043-61-0) + Cyclohexanecarboxylic acid (98-89-5)

Guidance literature:

With tris(tetrabutylammonium)12-tungstophosphate; In acetonitrile; at 25 ℃; for 16h; under 760 Torr; Product distribution; Mechanism; Irradiation; other alkanes and aromatic reactants; var. solvents and times;

DOI:10.1021/ja00121a028

Reference yield:

isophthalic acid (121-91-5) → cyclohexane-1,3-dicarboxylic acid (3971-31-1) + 3-methylcyclohexanecarboxylic acid (13293-59-9) + cyclohexylmethyl alcohol (100-49-2) + Cyclohexanecarboxylic acid (98-89-5)

Guidance literature:

With 5% active carbon-supported ruthenium; hydrogen; In 1,4-dioxane; at 219.84 ℃; for 12h; under 51680.2 Torr;

DOI:10.14233/ajchem.2019.21921

Reference yield:

cyclohexylcarboxamide (1122-56-1) → cyclohexylmethyl alcohol (100-49-2) + Cyclohexanecarboxylic acid (98-89-5)

Guidance literature:

With water; hydrogen; at 59.84 ℃; for 4h; under 60006 Torr; Reagent/catalyst; Temperature; Pressure; Autoclave; Sealed tube;

DOI:10.1039/c8cc02697a

upstream raw materials:

2-chlorocycloheptanone

1-hydroxy-cyclohexanecarboxylic acid

4-acetyloxy-benzoic acid

Cyclohexyl iodide

Downstream raw materials:

cyclohexanecarboxylic acid-(4-chloro-butyl ester)

Cyclohexyl methyl ketone

9-cyclohexyl-acridine

cyclohexanecarboxylic acid allyl ester

Refernces

• 1、 Nakata,Miyata,Jintoku,Kitani,Taniguchi,Takaki,Fujiwara. "Palladium and copper-catalyzed carboxylation of alkanes with carbon monoxide. Remarkable effect of the mixed metal salts". . p. 3755 - 3759. Retrieved 1993.
• 2、 Nakata, Kazuyuki,Watanabe, Jun,Takaki, Ken,Fujiwara, Yuzo. "Palladium Catalyzed Carboxylation of Cyclohexane with Carbon Monoxide". . p. 1437 - 1438. Retrieved 1991.
• 3、 Zhang, Huiling,Dong, Jie,Qiao, Xianliang,Qin, Jingru,Sun, Haofei,Wang, Aiqing,Niu, Libo,Bai, Guoyi. "In-situ generated highly dispersed nickel nanoclusters confined in MgAl mixed metal oxide platelets for benzoic acid hydrogenation". . p. 258 - 265. Retrieved 2019.
• 4、 Tang, Minghui,Mao, Shanjun,Li, Mingming,Wei, Zhongzhe,Xu, Fan,Li, Haoran,Wang, Yong. "RuPd alloy nanoparticles supported on N-doped carbon as an efficient and stable catalyst for benzoic acid hydrogenation". . p. 3100 - 3107. Retrieved 2015.
• 5、 Motokura, Ken. "Multifunctional solid surfaces for enhanced catalysis". . p. 3067 - 3068. Retrieved 2014.
• 6、 Pfennig, Victoria S.,Villella, Romina C.,Nikodemus, Julia,Bolm, Carsten. "Mechanochemical Grignard Reactions with Gaseous CO2 and Sodium Methyl Carbonate**". supporting information. . Retrieved 2022/01/22.
• 7、 Fu, Qiang,Liang, Fu-Shun,Lou, Da-Wei,Pan, Gao-Feng,Wang, Rui,Wu, Min,Xie, Kai-Jun. "Transformation of Thioacids into Carboxylic Acids via a Visible-Light-Promoted Atomic Substitution Process". supporting information. p. 2020 - 2024. Retrieved 2022/03/31.