Hepta-4,6-dien-2-one

Base Information

• Chemical Name: Hepta-4,6-dien-2-one
• CAS No.: 94291-57-3
• Molecular Formula: C7H10 O
• Molecular Weight: 110.156
• Hs Code.: 2914190090
• European Community (EC) Number: 304-882-0
• Nikkaji Number: J326.431I
• Mol file: 94291-57-3.mol

Synonyms:Hepta-4,6-dien-2-one;EINECS 304-882-0;94291-57-3;4,6-HEPTADIEN-2-ONE;SCHEMBL20589379

Chemical Property of Hepta-4,6-dien-2-one

Chemical Property:

• Vapor Pressure: 2.43mmHg at 25°C
• Boiling Point: 160.1°Cat760mmHg
• Flash Point: 45.1°C
• PSA: 17.07000
• Density: 0.847g/cm³
• LogP: 1.70770
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 110.073164938
• Heavy Atom Count: 8
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CC=CC=C
• Isomeric SMILES: CC(=O)C/C=C/C=C

Technology Process of Hepta-4,6-dien-2-one

There total 3 articles about Hepta-4,6-dien-2-one 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:

(E)-3,5-hexadienoic acid (32775-95-4) → hepta-3,5-dien-2-one (3916-64-1) + (E)-hepta-4,6-dien-2-one (94291-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; dmap; dicyclohexyl-carbodiimide / dichloromethane / 16 h / 0 - 20 °C

2: tetrahydrofuran / 16 h / -40 °C

With dmap; triethylamine; dicyclohexyl-carbodiimide; In tetrahydrofuran; dichloromethane;

DOI:10.1002/anie.201908693

Reference yield:

sorbic Acid (110-44-1,91751-55-2) → hepta-3,5-dien-2-one (3916-64-1) + (E)-hepta-4,6-dien-2-one (94291-57-3)

Guidance literature:

Multi-step reaction with 3 steps

1: n-butyllithium; diisopropylamine / tetrahydrofuran / 1 h / -10 - 20 °C

2: triethylamine; dmap; dicyclohexyl-carbodiimide / dichloromethane / 16 h / 0 - 20 °C

3: tetrahydrofuran / 16 h / -40 °C

With dmap; n-butyllithium; triethylamine; diisopropylamine; dicyclohexyl-carbodiimide; In tetrahydrofuran; dichloromethane;

DOI:10.1002/anie.201908693

Reference yield:

(E)-N-methoxy-N-methylhexa-3,5-dienamide + methyllithium (917-54-4) → hepta-3,5-dien-2-one (3916-64-1) + (E)-hepta-4,6-dien-2-one (94291-57-3)

Guidance literature:

In tetrahydrofuran; at -40 ℃; for 16h; Overall yield = 60 percent; Overall yield = 132 mg;

DOI:10.1002/anie.201908693

upstream raw materials:

(E)-3,5-hexadienoic acid

sorbic Acid

methyllithium

Refernces