Hexyl hexanoate

Base Information

• Chemical Name: Hexyl hexanoate
• CAS No.: 6378-65-0
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• Hs Code.: 29159000
• European Community (EC) Number: 228-952-4
• NSC Number: 53799
• UNII: GI6FE1QMW6
• DSSTox Substance ID: DTXSID3047552
• Nikkaji Number: J54.007B
• Wikidata: Q25383513
• RXCUI: 2000994
• Metabolomics Workbench ID: 4083
• ChEMBL ID: CHEMBL3187323
• Mol file: 6378-65-0.mol

Synonyms:1-Hexylcaproate;1-Hexyl hexanoate;Hexyl caproate;Hexyl hexanoate;Hexyl hexoate;NSC 53799;n-Hexyl hexanoate;n-Hexyl n-hexanoate;AI3-06035;BRN 1762037;

Chemical Property of Hexyl hexanoate

Chemical Property:

• Appearance/Colour: Colorless to slightly yellow liquid
• Vapor Pressure: 0.0278mmHg at 25°C
• Melting Point: -55 °C
• Refractive Index: n20/D 1.424(lit.)
• Boiling Point: 246 °C at 760 mmHg
• Flash Point: 99.4 °C
• PSA: 26.30000
• Density: 0.863 g/cm³
• LogP: 3.69020
• Water Solubility.: 951μg/L at 20℃
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 132

Purity/Quality:

99% ^*data from raw suppliers

Hexyl Hexanoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCOC(=O)CCCCC
• Description: Hexyl hexanoate has a herbaceous odor. May be synthesized by passing n-hexyl alcohol over CuO + UO3 catalyst at 220 - 310°C, or by treating n-hexyl alcohol with Ca(Br03)2 and diluted aqueous HBr at 30°C.

Technology Process of Hexyl hexanoate

There total 67 articles about Hexyl hexanoate 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%

hexan-1-ol (111-27-3) → n-hexyl caproate (6378-65-0)

Guidance literature:

With C₂₃H₄₂N₂OP₂Ru; for 12h; Reflux; Inert atmosphere; Darkness;

DOI:10.1021/ic401780p

Reference yield: 97.0%

(Z)-hexanoic acid 3-hexenyl ester (31501-11-8,56922-82-8) → n-hexyl caproate (6378-65-0)

Guidance literature:

With [OsH₂(CO){HN(CH₂CH₂PiPr₂)₂}]; hydrogen; In toluene; at 220 ℃; for 24h; under 41372.9 Torr;

DOI:10.1039/c2gc15960k

Reference yield: 95.0%

hexan-1-ol (111-27-3) → n-hexyl caproate (6378-65-0) + hexanal (66-25-1)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide; In dichloromethane; water; at 0 ℃; Electrolysis; Saturated solution;

DOI:10.1039/b815745f

upstream raw materials:

aluminum isopropoxide

hexanal

hexanoic acid

hexan-1-ol

Downstream raw materials:

benzyl hexanoate

dihexyl ether

cyclohexyl hexanoate

hexanoic acid isopropyl ester

Refernces

• 1、 Chianese, Anthony R.,He, Tianyi,Jarczyk, Cole E.,Keith, Jason M.,Kelly, Sophie. E.,Kim, Thao,Pham, John,Reynolds, Eamon F.. "The key role of the latent N-H group in Milstein's catalyst for ester hydrogenation". . p. 8477 - 8492. Retrieved 2021/06/28.
• 2、 Sharifi, Sina,Sharifi, Hannah,Koza, Darrell,Aminkhani, Ali. "Disproportionation of aliphatic and aromatic aldehydes through Cannizzaro, Tishchenko, and Meerwein–Ponndorf–Verley reactions". . p. 803 - 808. Retrieved 2021/07/20.