3,7-Dimethyloct-6-en-1-yn-3-yl acetate

Base Information

• Chemical Name: 3,7-Dimethyloct-6-en-1-yn-3-yl acetate
• CAS No.: 29171-21-9
• Deprecated CAS: 60113-45-3
• Molecular Formula: C12H18 O2
• Molecular Weight: 194.274
• Hs Code.: 2915390090
• European Community (EC) Number: 249-483-1
• DSSTox Substance ID: DTXSID00865474
• Nikkaji Number: J250.784F
• Mol file: 29171-21-9.mol

Synonyms:3,7-Dimethyloct-6-en-1-yn-3-yl acetate;29171-21-9;Dehydrolinalyl acetate;Dehydrolinalool acetate;6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-acetate;EINECS 249-483-1;6-Octen-1-yn-3-ol, 3,7-dimethyl-, acetate;BRN 1776792;AI3-25075;3,7-Dimethyl-6-octen-1-yn-3-ol, acetate;4-02-00-00208 (Beilstein Handbook Reference);SCHEMBL16229052;DTXSID00865474;BBL029466;STL008535;AKOS006279045;3-Acetoxy-3,7-dimethyl-6-octene-1-yne;LS-98127;VS-09248;CS-0359702

Chemical Property of 3,7-Dimethyloct-6-en-1-yn-3-yl acetate

Chemical Property:

• Vapor Pressure: 0.0407mmHg at 25°C
• Refractive Index: 1.463
• Boiling Point: 239.2°C at 760 mmHg
• Flash Point: 91.9°C
• PSA: 26.30000
• Density: 0.937g/cm³
• LogP: 2.68780
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 194.130679813
• Heavy Atom Count: 14
• Complexity: 276

Purity/Quality:

99% ^*data from raw suppliers

3,7-DIMETHYLOCT-6-EN-1-YN-3-YL ACETATE 95.00% ^*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)C

Technology Process of 3,7-Dimethyloct-6-en-1-yn-3-yl acetate

There total 6 articles about 3,7-Dimethyloct-6-en-1-yn-3-yl 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: 97.0%

3,7-dimethyloct-6-en-1-yn-3-ol (29171-20-8) + acetic anhydride (108-24-7) → 3,7-dimethyloct-6-en-1-yn-3-yl acetate (29171-21-9)

Guidance literature:

With dmap; triethylamine; at 20 ℃; for 3h;

DOI:10.1002/chem.200501299

Reference yield: 85.0%

6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) + acetic anhydride (108-24-7) + acetylenemagnesium bromide (4301-14-8) → 3,7-dimethyloct-6-en-1-yn-3-yl acetate (29171-21-9)

Guidance literature:

6-Methyl-hept-5-en-2-on; acetylenemagnesium bromide; In tetrahydrofuran; at 0 ℃; for 0.5h;

acetic anhydride; In tetrahydrofuran; for 0.5h;

DOI:10.1021/ja054316o

Reference yield: 67.0%

6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) + sodium acetylide (1066-26-8) + acetic anhydride (108-24-7) → 3,7-dimethyloct-6-en-1-yn-3-yl acetate (29171-21-9)

Guidance literature:

6-Methyl-hept-5-en-2-on; sodium acetylide; In tetrahydrofuran; at 0 ℃; for 0.5h;

acetic anhydride; In tetrahydrofuran; for 0.5h;

DOI:10.1021/ja054316o

upstream raw materials:

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

acetic anhydride

6-Methyl-hept-5-en-2-on

sodium acetylide

Downstream raw materials:

1-ethynyl-5-methoxy-1,5-dimethyl-4-phenylselenenylhexyl acetate

benzeneselenenic acid

1-ethynyl-5-methoxy-1,5-dimethyl-3-hexenyl acetate

(+/-)-2-Acetoxy-p-mentha-2,4⁽⁸⁾-dien