3-Hexen-2-one

Base Information

• Chemical Name: 3-Hexen-2-one
• CAS No.: 4376-23-2
• Molecular Formula: C6H10O
• Molecular Weight: 98.1448
• Hs Code.: 2914190090
• UNII: 5A3B3N6UGZ
• DSSTox Substance ID: DTXSID801015852
• Nikkaji Number: J129.202A,J142.174C
• Wikidata: Q76305433
• Metabolomics Workbench ID: 5425
• Mol file: 4376-23-2.mol

Synonyms:3-HEXEN-2-ONE;(E)-hex-3-en-2-one;hex-3-en-2-one;763-93-9;4376-23-2;1-Butenyl methyl ketone;(3E)-3-Hexen-2-one;3-hexen-2-one(E);(E)-3-hexen-2-one;(3e)-3-hexene-2-one;3E-Hexene-2-one;215457-81-1;Methyl 1-butenyl ketone;(3E)-hex-3-en-2-one;3-hexene-2-one;trans-hexen-2-al;3-hexen-2-on;hex-3-en-5-one;Hex-3-en-2-on;trans-hex-3-en-2-one;methyl-alpha-butenyl-ketone;CHEBI:141566;DTXSID801015852;LMFA12000019;AKOS015915359;F73085;EN300-1828247;A826417;J-502037

Chemical Property of 3-Hexen-2-one

Chemical Property:

• Vapor Pressure: 6.26mmHg at 25°C
• Melting Point: -71.05°C (estimate)
• Refractive Index: 1.4418
• Boiling Point: 140°Cat760mmHg
• Flash Point: 36.5°C
• PSA: 17.07000
• Density: 0.829g/cm³
• LogP: 1.54160
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 98.073164938
• Heavy Atom Count: 7
• Complexity: 82.2

Purity/Quality:

97% ^*data from raw suppliers

(3E)-3-HEXEN-2-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aliphatic Ketones, Other
• Canonical SMILES: CCC=CC(=O)C
• Isomeric SMILES: CC/C=C/C(=O)C

Technology Process of 3-Hexen-2-one

There total 16 articles about 3-Hexen-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: 70.0%

2-acetoacetic acid (541-50-4) + propionaldehyde (123-38-6) → (E)-hex-3-en-2-one (4376-23-2)

Guidance literature:

With pyridine; 20 deg C, 15 h; 90 deg C, 15 min.;

Reference yield: 66.0%

propionaldehyde (123-38-6) + 1-triphenylphosphoranylidene-2-propanone (1439-36-7) → (E)-hex-3-en-2-one (4376-23-2)

Guidance literature:

In dichloromethane; at 20 ℃; for 18h; Inert atmosphere;

Reference yield: 66.0%

5-Hexen-2-one (109-49-9) → (E)-hex-3-en-2-one (4376-23-2) + (E)-4-hexen-2-one (763-92-8)

Guidance literature:

With C₂₄H₄₂N₂PRu⁽¹⁺⁾*F₆P^(1-); In [⁽²⁾H₆]acetone; at 20 ℃; for 4h; stereoselective reaction;

DOI:10.1021/acscatal.8b04345

upstream raw materials:

4-hydroxy-5-methylpentan-2-one

propionaldehyde

acetone

4-methoxy-3-buten-2-one

Downstream raw materials:

6-ethyl-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrileile

4-phenylhexan-2-one

4-ethyl-5-methyl-hexane-2-one

5-hydroperoxy-hex-3t-en-2-one