1,5-Heptadiene, 2,6-dimethyl-

Base Information

• Chemical Name: 1,5-Heptadiene, 2,6-dimethyl-
• CAS No.: 6709-39-3
• Molecular Formula: C9H16
• Molecular Weight: 124.226
• Hs Code.: 2901299090
• European Community (EC) Number: 229-757-7
• UNII: L8CD748BZB
• DSSTox Substance ID: DTXSID6064458
• Nikkaji Number: J12.798A
• ChEMBL ID: CHEMBL4292125
• Mol file: 6709-39-3.mol

Synonyms:1,5-Heptadiene, 2,6-dimethyl-;2,6-Dimethylhepta-1,5-diene;Geraniolene;2,6-Dimethyl-1,5-heptadiene;6709-39-3;EINECS 229-757-7;L8CD748BZB;UNII-L8CD748BZB;CHEMBL4292125;DTXSID6064458;2,6-Dimethyl-1,5-heptadiene #;2,6 - dimethylhepta - 1,5 - diene

Chemical Property of 1,5-Heptadiene, 2,6-dimethyl-

Chemical Property:

• Vapor Pressure: 7.38mmHg at 25°C
• Melting Point: -70°C
• Refractive Index: 1.4484 (estimate)
• Boiling Point: 141.3°C at 760 mmHg
• Flash Point: 27.7°C
• PSA: 0.00000
• Density: 0.75g/cm³
• LogP: 3.30890
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 124.125200510
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

99% ^*data from raw suppliers

2,6-Dimethylhepta-1,5-diene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC(=C)C)C
• Uses: 2,6-Dimethylhepta-1,5-diene is a volatile substance found in Pingwu Fuzhuan brick tea (Camellia sinensis var. sinensis.) and honeybush tea (Cyclopia spp.)

Technology Process of 1,5-Heptadiene, 2,6-dimethyl-

There total 42 articles about 1,5-Heptadiene, 2,6-dimethyl- 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: 95.3%

dimethyltitanocene (1271-66-5) + 6-Methyl-hept-5-en-2-on (110-93-0,129085-68-3) → 2,6-dimethyl-hepta-1,5-diene (6709-39-3)

Guidance literature:

dimethyltitanocene; 6-Methyl-hept-5-en-2-on; In toluene; at 20 - 80 ℃; for 5h; Inert atmosphere;

With sodium hydrogencarbonate; In methanol; water; toluene; at 40 ℃; for 3h; Temperature;

Reference yield: 92.0%

(E/Z)-3,7-dimethyl-2,6-octadienal (5392-40-5,96680-15-8) → 2,6-dimethyl-hepta-1,5-diene (6709-39-3)

Guidance literature:

With bis(1,5-cyclooctadiene)diiridium(I) dichloride; air; triphenylphosphine; In 1,4-dioxane; for 24h; Heating;

DOI:10.1039/b813171f

Reference yield: 85.0%

geraniol (624-15-7) → 2,6-dimethyl-hepta-1,5-diene (6709-39-3)

Guidance literature:

With methoxy(cyclooctadiene)rhodium(I) dimer; N,N-Dimethylacrylamide; 3-Methoxybenzoic acid; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 90 ℃; for 24h; Inert atmosphere; Glovebox; Sealed tube;

DOI:10.1021/jacs.8b06069

upstream raw materials:

(E/Z)-3,7-dimethyl-2,6-octadienal

2,6-dibromo-2,6-dimethyl-heptane

2,6-dimethylhept-5-en-2-ol

6-chloro-2,6-dimethyl-hept-2-ene

Downstream raw materials:

1,5,5-trimethylcyclohexene

levulinic acid

formaldehyd

acetone