Hexanoyl chloride

Base Information

• Chemical Name: Hexanoyl chloride
• CAS No.: 142-61-0
• Molecular Formula: C6H11ClO
• Molecular Weight: 134.606
• Hs Code.: 2915.90
• European Community (EC) Number: 205-549-1
• UNII: I7GE8HG3B2
• DSSTox Substance ID: DTXSID8059718
• Nikkaji Number: J5.813K
• Wikipedia: Hexanoyl_chloride
• Wikidata: Q27280544
• Mol file: 142-61-0.mol

Synonyms:1-Pentanecarbonylchloride;Caproic acid chloride;Caproic chloride;Caproyl chloride;Hexanoicacid chloride;n-Caproyl chloride;n-Hexanoyl chloride;

Chemical Property of Hexanoyl chloride

Chemical Property:

• Appearance/Colour: Clear colorless to pale yellow liquid
• Vapor Pressure: 3.54mmHg at 25°C
• Melting Point: -87 °C
• Refractive Index: 1.426
• Boiling Point: 152.2 °C at 760 mmHg
• Flash Point: 50 °C
• PSA: 17.07000
• Density: 0.989 g/cm³
• LogP: 2.33210
• Storage Temp.: Flammables area
• Sensitive.: Moisture Sensitive
• Solubility.: Soluble in ether, chloroform.
• Water Solubility.: MAY DECOMPOSE
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 134.0498427
• Heavy Atom Count: 8
• Complexity: 70.9

Purity/Quality:

97% ^*data from raw suppliers

Hexanoyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-22-14-10-37
• Safety Statements: 26-36/37/39-45-28B

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Acid Halides
• Canonical SMILES: CCCCCC(=O)Cl
• Uses: Chemical intermediate. Hexanoyl chloride has been used in the synthesis of (±)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one, 14-methyl-1-octadecene. It is used as crystal liquid, pharmaceutical and organic synthesis material.

Technology Process of Hexanoyl chloride

There total 22 articles about Hexanoyl chloride 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: 100.0%

hexanoic acid (142-62-1) → Hexanoyl chloride (142-61-0)

Guidance literature:

With oxalyl dichloride; In dichloromethane; for 2h;

DOI:10.1016/j.dyepig.2012.01.011

Reference yield: 94.0%

tert-butyl hexanoate (2492-18-4) → Hexanoyl chloride (142-61-0)

Guidance literature:

With phosphorus trichloride; In acetonitrile; at 80 ℃; for 3h; Time; Schlenk technique;

DOI:10.1177/1747519819898142

Reference yield: 68.0%

→ Hexanoyl chloride (142-61-0) + n-decanoyl chloride (112-13-0)

Guidance literature:

upstream raw materials:

tetrachloromethane

sodium caproate

benzoyl chloride

hexanoic acid

Downstream raw materials:

1-fluoro-2-heptanone

1-morpholin-4-yl-hexan-1-one

1-(furan-2-yl)hexan-1-one

4-methyl-6-n-pentyl-2H-pyran-2-one

Refernces

• 1、 Gao, Xiaohui,Tang, Jingjing,Liu, Haoran,Liu, Linbo,Kang, Lu,Chen, Wen. "Structure–activity relationship investigation of tertiary amine derivatives of cinnamic acid as acetylcholinesterase and butyrylcholinesterase inhibitors: compared with that of phenylpropionic acid, sorbic acid and hexanoic acid". . p. 519 - 524. Retrieved 2018.
• 2、 Li, Sizhe,Jaszczyk, Justyna,Pannecoucke, Xavier,Poisson, Thomas,Martin, Olivier R.,Nicolas, Cyril. "Stereospecific Synthesis of Glycoside Mimics Through Migita-Kosugi-Stille Cross-Coupling Reactions of Chemically and Configurationally Stable 1-C-Tributylstannyl Iminosugars". . p. 470 - 483. Retrieved 2021.
• 3、 Patel, Mohit B.,Negin, Saeedeh,Stavri, Ariel,Gokel, George W.. "Supramolecular cation transporters alter root morphology in the Arabidopsis thaliana plant". . p. 183 - 191. Retrieved 2017.
• 4、 Belding, Lee,Root, Samuel E.,Li, Yuan,Park, Junwoo,Baghbanzadeh, Mostafa,Rojas, Edwin,Pieters, Priscilla F.,Yoon, Hyo Jae,Whitesides, George M.. "Conformation, and Charge Tunneling through Molecules in SAMs". supporting information. p. 3481 - 3493. Retrieved 2021/03/08.
• 5、 Abbas, Qamar,Ashraf, Saba,Channar, Pervaiz Ali,Hassan, Abbas,Hassan, Mubashar,Rafique, Hummera,Raza, Hussain,Rind, Mahboob Ali,Saeed, Aamer,Seo, Sung-Yum,Ujan, Rabail,Ul-Hamid, Anwar. "Benzimidazole tethered thioureas as a new entry to elastase inhibition and free radical scavenging: Synthesis, molecular docking, and enzyme inhibitory kinetics". . . Retrieved 2021/07/02.