Linalyl isobutyrate

Base Information

• Chemical Name: Linalyl isobutyrate
• CAS No.: 78-35-3
• Deprecated CAS: 94346-07-3
• Molecular Formula: C14H24 O2
• Molecular Weight: 224.343
• Hs Code.: 2915600000
• European Community (EC) Number: 201-108-2
• NSC Number: 46145
• UNII: 8867Y4G46L
• DSSTox Substance ID: DTXSID6047490
• Nikkaji Number: J36.970E
• Wikidata: Q27269894
• Metabolomics Workbench ID: 44391
• ChEMBL ID: CHEMBL3185164
• Mol file: 78-35-3.mol

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

Chemical Property of Linalyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.0117mmHg at 25°C
• Refractive Index: 1.4576 (estimate)
• Boiling Point: 261.3oC at 760 mmHg
• Flash Point: 73.3oC
• PSA: 26.30000
• Density: 0.89g/cm3
• LogP: 3.87670
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 224.177630004
• Heavy Atom Count: 16
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Linalylisobutyrate,95-100%(PuritybyGC),meetsFGspecifications,KOSHER,FEMA2640Hazmat 95-100%(PuritybyGC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
• Description: Linalyl isobutyrate has a light, fruity odor with a lavender note and a sweet flavor reminiscent of black currant. May be synthe sized by esterification of linalool with isobutyric anhydride.
• Uses: Linalyl Isobutyrate is a flavoring agent that is a liquid, slightly yellow in color with a fruity odor. it is miscible in alcohol, ether, and chloroform, and insoluble in water. it is obtained by chemical synthesis. it is also termed 3,7-dimethyl-2,6-octadien-3-yl isobutrate.

Technology Process of Linalyl isobutyrate

There total 4 articles about Linalyl isobutyrate 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: 76.0%

3,7-dimethylocta-1,6-dien-3-ol (78-70-6) + isobutyryl chloride (79-30-1) → linalool isobutanoate (78-35-3,94022-07-8)

Guidance literature:

3,7-dimethylocta-1,6-dien-3-ol; With n-butyllithium; In tetrahydrofuran; hexane; at 20 ℃; for 1.5h;

isobutyryl chloride; In tetrahydrofuran; hexane; at 20 ℃; for 3h;

DOI:10.1021/jf030031o

Reference yield:

isobutyric acid-(1-ethynyl-1,5-dimethyl-hex-4-enyl ester) (74589-81-4) → linalool isobutanoate (78-35-3,94022-07-8)

Guidance literature:

With quinoline; Lindlar's catalyst; hexane; Hydrogenation;

Reference yield:

3,7-dimethyloct-6-en-1-yn-3-ol (29171-20-8) → linalool isobutanoate (78-35-3,94022-07-8)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous phosphoric acid

2: Lindlar-catalyst; quinoline; hexane / Hydrogenation

With quinoline; Lindlar's catalyst; hexane; phosphoric acid;

upstream raw materials:

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

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

isobutyryl chloride

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

Downstream raw materials:

(5E)-3-hydroxy-3,7-dimethyl-3-hydroxy-1,5,7-octatriene

Refernces