Citronellyl formate

Base Information

• Chemical Name: Citronellyl formate
• CAS No.: 105-85-1
• Deprecated CAS: 93919-90-5
• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.279
• European Community (EC) Number: 203-338-9,300-076-8,300-075-2,300-078-9
• NSC Number: 46117
• UNII: 7B1MY2BRDK
• DSSTox Substance ID: DTXSID1044772
• Nikkaji Number: J2.854A,J320.490A,J325.841F
• Wikidata: Q27114304
• Metabolomics Workbench ID: 28013
• ChEMBL ID: CHEMBL3184928
• Mol file: 105-85-1.mol

Synonyms:citronellyl formate

Chemical Property of Citronellyl formate

Chemical Property:

• Vapor Pressure: 0.03mmHg at 25°C
• Melting Point: -58.7°C (estimate)
• Refractive Index: n20/D 1.446(lit.)
• Boiling Point: 244.7 °C at 760 mmHg
• Flash Point: 95.3 °C
• PSA: 26.30000
• Density: 0.887 g/cm³
• LogP: 3.56790
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 16.2mg/L at 20℃
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

Citronellyl formate FCC ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCC=C(C)C)CCOC=O
• Uses: Flavoring.

Technology Process of Citronellyl formate

There total 5 articles about Citronellyl 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: 98.0%

Citronellyl Formate Oxide (76863-40-6) → 3,7-dimethyl-6-octen-1-ol formate (105-85-1,93919-91-6,93919-93-8,93919-90-5)

Guidance literature:

With triphenylphosphine hydrogen iodide; triphenylphospine diiodide; In hexane; benzene; 1.) 24 h, 0 deg C, 2.) 24 h, room temp.;

DOI:10.1055/s-1980-29224

Reference yield: 83.0%

Citronellol (106-22-9) + (formyloxy)(acetoxy)phenylmethane (113388-44-6) → 3,7-dimethyl-6-octen-1-ol formate (105-85-1,93919-91-6,93919-93-8,93919-90-5)

Guidance literature:

With sodium hydrogencarbonate; In neat (no solvent); at 60 ℃; for 16h;

DOI:10.1016/j.tet.2018.09.014

Reference yield:

formic acid (64-18-6) + Citronellol (106-22-9) → 3,7-dimethyl-6-octen-1-ol formate (105-85-1,93919-91-6,93919-93-8,93919-90-5)

Guidance literature:

DOI:10.1023/A:1015288726605

upstream raw materials:

formic acid

(3R)-citronellol

Citronellyl Formate Oxide

Citronellol

Downstream raw materials:

Citronellol

Refernces

• 1、 Sonnet, Philip E.. "A Convenient Stereospecific Reduction of Epoxides and Iodohydrins to Alkenes". . p. 828 - 830. Retrieved 1980.