Cyclohexanepropionic acid

Base Information

• Chemical Name: Cyclohexanepropionic acid
• CAS No.: 701-97-3
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• Hs Code.: 29162000
• European Community (EC) Number: 211-861-9
• NSC Number: 404945
• UNII: U36W9HNV6D
• DSSTox Substance ID: DTXSID6061028
• Nikkaji Number: J70.183A
• Wikidata: Q27093281
• Metabolomics Workbench ID: 146840
• Mol file: 701-97-3.mol

Synonyms:Cyclohexanepropionicacid (6CI,7CI,8CI);3-Cyclohexanepropanoic acid;3-Cyclohexanepropionic acid;3-Cyclohexylpropanoic acid;3-Cyclohexylpropionic acid;Cyclohexylpropionicacid;NSC 404945;

Chemical Property of Cyclohexanepropionic acid

Chemical Property:

• Appearance/Colour: colerless transparent liquid
• Vapor Pressure: 0.0013mmHg at 25°C
• Melting Point: 14-17 °C(lit.)
• Refractive Index: n20/D 1.464(lit.)
• Boiling Point: 276.5 °C at 760 mmHg
• PKA: pK1:4.91 (25°C)
• Flash Point: 131.5 °C
• PSA: 37.30000
• Density: 0.998 g/cm³
• LogP: 2.43150
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• Water Solubility.: insoluble
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

CyclohexanepropanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCC(CC1)CCC(=O)O
• Uses: 3-Cyclohexylpropionic acid can be used to produce 3-cyclohexyl-propionyl chloride. It is used as pharmaceutical intermediates in organic synthesis. It can also be used for the synthesis of pineapple esters. 3-Cyclohexanepropionic acid can be used: As a starting material in the synthesis of 2-[(1,2,4-triazol-3-yl)thio]acetamide derivatives for in vitro paraoxonase-1 (PON1) studies.To synthesize chemical intermediates such as cyclohexanepropanenitrile , cyclohexanepropanamide , cyclohexanepropanol , and 1-oxaspiro[4.5]decan-2-one .

Technology Process of Cyclohexanepropionic acid

There total 73 articles about Cyclohexanepropionic 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: 99.0%

3-cyclohexylpropan-1-ol (1124-63-6) → cyclohexanepropionic acid (701-97-3)

Guidance literature:

With jones reagent; In acetone; Ambient temperature;

DOI:10.1021/ja00046a010

Reference yield: 97.0%

(E)-3-phenylacrylic acid (140-10-3) → cyclohexanepropionic acid (701-97-3)

Guidance literature:

With 10% Pt/activated carbon; isopropyl alcohol; In water; at 100 ℃; for 24h; Sealed tube;

DOI:10.1002/adsc.201500263

Reference yield: 94.0%

allyl 3-cyclohexylpropionate (2705-87-5) → cyclohexanepropionic acid (701-97-3)

Guidance literature:

With [2-(dicyclohexylphosphino)ethyl]trimethylammonium chloride; phenylsilane; In tetrahydrofuran; water; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1055/s-0034-1378379

upstream raw materials:

3,4,5,6,7,8-hexahydro-chromen-2-one

β-phenyl-β-propiolactone

(E)-3-phenylacrylic acid

3-(cyclohex-1-en-1-yl)propionic acid

Downstream raw materials:

3-cyclohexyl-1-(1-hydroxy-[2]naphthyl)-propan-1-one

2-cyclohexylethylamine

3-cyclohexyl-propionic acid anhydride

N-N-Dietilcicloesilpropionammide

Refernces

• 1、 Li, Daxiong,Zhang, Chunsheng,Ding, Wei,Huang, Siming,Yu, Le,Lu, Nan,Pan, Wenkai,Li, Yiming,De Clercq, Erik,Pannecouque, Christophe,Zhang, Hongbing,Wang, Yueping,He, Yanping,Chen, Fener. "Structure-based linker optimization of 6-(2-cyclohexyl-1-alkyl)-2-(2-oxo-2-phenylethylsulfanyl)pyrimidin-4(3H)-ones as potent non-nucleoside HIV-1 reverse transcriptase inhibitors". . p. 1020 - 1024. Retrieved 2020/10/12.
• 2、 -. "Synthetic method of acid compound". Paragraph 0028-0033; 0042. . Retrieved 2020/08/25.