Linalyl formate

Base Information

• Chemical Name: Linalyl formate
• CAS No.: 115-99-1
• Deprecated CAS: 1219134-10-7
• Molecular Formula: C11H18O2
• Molecular Weight: 182.263
• Hs Code.: 2915120000
• European Community (EC) Number: 204-120-6
• NSC Number: 46116
• UNII: 3V67WH3R5N
• DSSTox Substance ID: DTXSID2047642
• Nikkaji Number: J183.098H
• Wikidata: Q27258072
• Metabolomics Workbench ID: 44389
• ChEMBL ID: CHEMBL3185940
• Mol file: 115-99-1.mol

Synonyms:3,7-dimethyl-1,6-octadien-3-yl formate;linalyl formate

Chemical Property of Linalyl formate

Chemical Property:

• Vapor Pressure: 0.0344mmHg at 25°C
• Melting Point: 100-103 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)
• Boiling Point: 242.2 °C at 760 mmHg
• Flash Point: 85.6 °C
• PSA: 26.30000
• Density: 0.9 g/cm³
• LogP: 3.48640
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 182.130679813
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

99.9% ^*data from raw suppliers

Linalyl formate FCC ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC(C)(C=C)OC=O)C
• Description: Linalyl formate has a fruity, floral (rose) odor reminiscent of bergamot and vervain. It has a bittersweet flavor with pineapple like undernote. May be synthesized via the esterification of linalool with formic acid.

Technology Process of Linalyl formate

There total 4 articles about Linalyl 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:

formic acid-(1-ethynyl-1,5-dimethyl-hex-4-enyl ester) (77532-63-9) → 3,7-dimethyl-1,6-octadien-3-yl formate (115-99-1)

Guidance literature:

With quinoline; Lindlar's catalyst; Petroleum ether; Hydrogenation;

Reference yield:

3,7-dimethyloct-6-en-1-yn-3-ol (29171-20-8) → 3,7-dimethyl-1,6-octadien-3-yl formate (115-99-1)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid anhydride; phosphoric acid

2: quinoline; petroleum ether; Lindlar-catalyst / Hydrogenation

With quinoline; Lindlar's catalyst; phosphoric acid; acetic anhydride; Petroleum ether;

Reference yield:

formic acid (64-18-6) + 3,7-dimethylocta-1,6-dien-3-ol (78-70-6) → 3,7-dimethyl-1,6-octadien-3-yl formate (115-99-1)

Guidance literature:

With mineral acid;

upstream raw materials:

formic acid

3,7-dimethylocta-1,6-dien-3-ol

formic acid-(1-ethynyl-1,5-dimethyl-hex-4-enyl ester)

3,7-dimethyloct-6-en-1-yn-3-ol

Refernces