3,7-Dimethylocta-2,6-dienyl acetate

Base Information

• Chemical Name: 3,7-Dimethylocta-2,6-dienyl acetate
• CAS No.: 16409-44-2
• Molecular Formula: C12H20 O2
• Molecular Weight: 196.29
• Hs Code.: 2915390090
• European Community (EC) Number: 269-749-0,240-458-0
• DSSTox Substance ID: DTXSID8048153
• Wikidata: Q27160459
• Mol file: 16409-44-2.mol

Synonyms:3,7-Dimethylocta-2,6-dienyl acetate;16409-44-2;EINECS 240-458-0;NERYLACETATE;3,7-Dimethyl-2,6-octadienyl acetate;68311-13-7;3,7 - dimethylocta - 2,6 - dienyl acetate;DTXSID8048153;(E)-3,7-dimethylocta-2,6-dienyl acetate;FT-0621745;FT-0686708;D91714;Q27160459

Chemical Property of 3,7-Dimethylocta-2,6-dienyl acetate

Chemical Property:

• Vapor Pressure: 0.07 mm Hg ( 20 °C)
• Melting Point: <25 °C
• Refractive Index: n20/D 1.462
• Boiling Point: 247.5 °C at 760 mmHg
• Flash Point: 98.9 °C
• PSA: 26.30000
• Density: 0.904 g/cm³
• LogP: 3.24220
• Storage Temp.: 2-8°C
• Water Solubility.: 28.8mg/L at 24℃
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 196.146329876
• Heavy Atom Count: 14
• Complexity: 233

Purity/Quality:

99.9% ^*data from raw suppliers

3,7-Dimethyl-2,6-octadienyl acetate mixture of isomers, >97.0% (sum of isomers, GC) ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=CCCC(=CCOC(=O)C)C)C

Technology Process of 3,7-Dimethylocta-2,6-dienyl acetate

There total 14 articles about 3,7-Dimethylocta-2,6-dienyl acetate 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: 99.0%

vinyl acetate (108-05-4,9003-20-7) + geraniol (624-15-7) → 3,7-dimethylocta-2,6-dien-1-yl ethanoate (16409-44-2,8022-83-1)

Guidance literature:

With pseudomonas fuorescens lipase immobilized on multiwall carbon nano-tubes; at 50 ℃; for 5.5h; Green chemistry;

DOI:10.1039/c5ra10032a

Reference yield: 97.0%

ethyl acetate (141-78-6) + geraniol (624-15-7) → 3,7-dimethylocta-2,6-dien-1-yl ethanoate (16409-44-2,8022-83-1)

Guidance literature:

With C₁₂F₁₈O₁₃Zn₄; for 24h; Reflux; Inert atmosphere;

DOI:10.1055/s-0029-1217335

Reference yield: 95.0%

acetic anhydride (108-24-7) + geraniol (624-15-7) → 3,7-dimethylocta-2,6-dien-1-yl ethanoate (16409-44-2,8022-83-1)

Guidance literature:

With C₁₂H₈N₂*2CH₄O₃S; at 50 ℃; for 3h;

DOI:10.1016/S1872-2067(16)62577-9

upstream raw materials:

E,Z-4-bromo-3-methyl-1-acetoxy-2-butene

prenyl bromide

Isopropenyl acetate

geraniol

Downstream raw materials:

6,7-epoxy-3,7-dimethyl-2-octen-1-ol acetate

Geraniol

homogeranylbenzene

2,6-dimethyldecane

Refernces

• 1、 Puchl'Ová, Eva,Szolcsányi, Peter. "Scalable green approach toward fragrant acetates". . . Retrieved 2020/08/07.
• 2、 Huy, Peter H.,Mbouhom, Christelle. "Formamide catalyzed activation of carboxylic acids-versatile and cost-efficient amidation and esterification". . p. 7399 - 7406. Retrieved 2019/08/20.