3,6,7-Trimethyl-2,6-octadienal

Base Information

• Chemical Name: 3,6,7-Trimethyl-2,6-octadienal
• CAS No.: 1891-67-4
• Molecular Formula: C11H18O
• Molecular Weight: 166.263
• Hs Code.: 2912190090
• DSSTox Substance ID: DTXSID30883767
• Mol file: 1891-67-4.mol

Synonyms:citral;3,6,7-trimethyl-octa-2,6-dienal;6-methyl-citral;

Chemical Property of 3,6,7-Trimethyl-2,6-octadienal

Chemical Property:

• Boiling Point: 110-112 °C(Press: 8 Torr)
• PSA: 17.07000
• Density: 0.8995 g/cm3(Temp: 17.2 °C)
• LogP: 3.26810
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 166.135765193
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C(C)CCC(=CC=O)C)C

Technology Process of 3,6,7-Trimethyl-2,6-octadienal

There total 4 articles about 3,6,7-Trimethyl-2,6-octadienal 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: 70.0%

3,6,7-trimethyl-oct-6-en-1-yn-3-ol (52567-96-1) → 3,6,7-trimethylocta-2,6-dienal (1891-67-4)

Guidance literature:

With succinic acid; diphenylsilanediol; polyvanadiaorganosiloxane (3.1percent V); In xylene; at 146 - 148 ℃; for 3.5h; Rate constant; Kinetics;

Reference yield:

3,6,7-trimethyl-6-octen-1-en-3-ol (58307-67-8) → 3,6,7-trimethylocta-2,6-dienal (1891-67-4)

Guidance literature:

With Na₂Cr₂O₃; sulfuric acid; acetic acid; usual/common '3-methyl-citral';

DOI:10.1002/hlca.19470300625

Reference yield:

5,6-dimethyl-5-hepten-2-one (687-68-3) → 3,6,7-trimethylocta-2,6-dienal (1891-67-4)

Guidance literature:

Multi-step reaction with 3 steps

1: diethyl ether; sodium amide / -15 - -10 °C

2: active iron; ethanol / Hydrogenation

3: Na₂Cr₂O₇; diluted H₂SO₄; glacial acetic acid / Reagens 4: Benzol

With sodium dichromate; diethyl ether; ethanol; sulfuric acid; iron; sodium amide; acetic acid;

DOI:10.1002/hlca.19470300625

upstream raw materials:

3,6,7-trimethyl-6-octen-1-en-3-ol

3,6,7-trimethyl-oct-6-en-1-yn-3-ol

5,6-dimethyl-5-hepten-2-one

Downstream raw materials:

4-(2,4,6-trimethyl-cyclohex-3-enyl)-but-3-en-2-one

(E)-3,6,7-trimethylocta-2,6-dien-1-ol

(Z)-3,6,7-trimethylocta-2,6-dien-1-ol

Refernces