5-Methyl-2-hepten-4-one

Base Information

• Chemical Name: 5-Methyl-2-hepten-4-one
• CAS No.: 81925-81-7
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• Hs Code.: 2914190090
• European Community (EC) Number: 600-299-3,617-270-6
• UNII: 8K2S58736F
• DSSTox Substance ID: DTXSID401017670
• Nikkaji Number: J1.540.023D,J827.772I
• Wikipedia: Filbertone
• Wikidata: Q5448299
• Mol file: 81925-81-7.mol

Synonyms:5-methyl-(E)-2-hepten-4-one;5-methyl-2-hepten-4-one

Chemical Property of 5-Methyl-2-hepten-4-one

Chemical Property:

• Vapor Pressure: 1.25mmHg at 25°C
• Melting Point: -66.9°C (estimate)
• Refractive Index: n20/D 1.444(lit.)
• Boiling Point: 173.8 °C at 760 mmHg
• Flash Point: 62.7 °C
• PSA: 17.07000
• Density: 0.831 g/cm³
• LogP: 2.17770
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-2-hepten-4-one, predominantly trans 98%,FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(=O)C=CC
• Isomeric SMILES: CCC(C)C(=O)/C=C/C
• Description: 5-Methyl-2-hepten-4-one has a hazelnut, metallic, buttery odor and a hazelnut, buttery, mushroom taste.

Technology Process of 5-Methyl-2-hepten-4-one

There total 8 articles about 5-Methyl-2-hepten-4-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:

2-hydroxy-5-methylheptan-4-one (60824-08-0) → 5-methyl 2-hepten-4-one (81925-81-7)

Guidance literature:

With oxalic acid; Durch Destillation;

DOI:10.1592/phco.20.19.1432.34861

Reference yield:

4-(1'-methylpropyl)-1,6-heptadien-4-ol (81925-73-7) → 5-methyl 2-hepten-4-one (81925-81-7) + 5-methyl-1-hepten-4-one (81925-80-6)

Guidance literature:

With potassium hydride; In N,N,N,N,N,N-hexamethylphosphoric triamide; at 80 ℃; Yield given. Yields of byproduct given;

DOI:10.1002/hlca.19870700721

Reference yield:

5-methyl-heptane-2,4-dione (40568-43-2) → 5-methyl 2-hepten-4-one (81925-81-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Raney nickel; methanol / 100 °C / Hydrogenation_.unter Stickstoffdruck

2: oxalic acid / Durch Destillation

With methanol; oxalic acid; nickel;

DOI:10.1592/phco.20.19.1432.34861

upstream raw materials:

2-hydroxy-5-methylheptan-4-one

oxalic acid

3-chloroprop-1-ene

2-(sec-butyl)-4,4-dimethyl-2-oxazoline

Downstream raw materials:

3-methyl-4-heptanone

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