Hexyl formate

Base Information

• Chemical Name: Hexyl formate
• CAS No.: 629-33-4
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• Hs Code.: 29151300
• European Community (EC) Number: 211-087-1
• NSC Number: 4780
• UNII: 9GPU7PGV1G
• DSSTox Substance ID: DTXSID8060870
• Nikkaji Number: J94.883G
• Wikidata: Q3077504
• Metabolomics Workbench ID: 45765
• ChEMBL ID: CHEMBL2270391
• Mol file: 629-33-4.mol

Synonyms:Hexyl formate;n-Hexyl formate;629-33-4;FORMIC ACID, HEXYL ESTER;n-Hexyl methanoate;Hexyl methanoate;Formic Acid Hexyl Ester;FEMA No. 2570;Hexyl formiate;NSC 4780;EINECS 211-087-1;UNII-9GPU7PGV1G;9GPU7PGV1G;BRN 1701629;NSC-4780;dioxanone n;hexyl ormate;SCHEMBL59493;HEXYL FORMATE [FHFI];Hexyl formate, >=97%, FG;CHEMBL2270391;DTXSID8060870;FEMA 2570;NSC4780;CHEBI:179998;MFCD00046146;AKOS015902384;LS-2812;FT-0627052;H1271;Q3077504

Chemical Property of Hexyl formate

Chemical Property:

• Appearance/Colour: colourless liquid with an ethereal, fruity, leafy, green odour
• Vapor Pressure: 2.97mmHg at 25°C
• Melting Point: -63 °C(lit.)
• Refractive Index: n20/D 1.407(lit.)
• Boiling Point: 155.9 °C at 760 mmHg
• Flash Point: 47.8 °C
• PSA: 26.30000
• Density: 0.881 g/cm³
• LogP: 2.37560
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 61.9

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCOC=O
• Description: Hexyl formate has a fruity, apple-like or unripe-plum odor and a corresponding sweet taste. May be synthesized by prolonged boiling of n-hexyl alcohol and formic acid, or by azeotropic distillation of the alcohol and isopropyl formate.

Technology Process of Hexyl formate

There total 22 articles about Hexyl formate 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: 95.0%

1-Chlorohexane (544-10-5) + sodium formate (141-53-7) → hexyl formate (629-33-4)

Guidance literature:

tetrabutylammomium bromide; at 120 ℃; for 2h;

DOI:10.1055/s-1986-31769

Reference yield: 86.0%

→ hexyl formate (629-33-4)

Guidance literature:

With Cu/Al₂O₃; dihydrogen peroxide; In chloroform; at 80 ℃; for 24h;

Reference yield: 78.6%

formic acid (64-18-6) + hexan-1-ol (111-27-3) → hexyl formate (629-33-4)

Guidance literature:

With di-isopropyl ether; for 2h; Heating;

upstream raw materials:

N,N-dimethyl-formamide

hexan-1-ol

formic acid

1,3-DIOXOLANE

Downstream raw materials:

methanol

hexan-1-ol

Refernces

• 1、 -. "Method for preparing formate-type compound". Paragraph 0039; 0047; 0048. . Retrieved 2018/07/30.
• 2、 Cao, Jin,Qi, Bin,Liu, Jun,Shang, Yuhan,Liu, Huiwen,Wang, Wenjing,Lv, Jia,Chen, Zhiyan,Zhang, Haibo,Zhou, Xiaohai. "Deep eutectic solvent choline chloride·2CrCl3·6H2O: An efficient catalyst for esterification of formic and acetic acid at room temperature". . p. 21612 - 21616. Retrieved 2016/03/08.