3-Hexenal

Base Information

• Chemical Name: 3-Hexenal
• CAS No.: 69112-21-6
• Molecular Formula: C6H10O
• Molecular Weight: 98.1448
• European Community (EC) Number: 224-659-0,273-874-6
• UNII: BS0QS8NC0S
• DSSTox Substance ID: DTXSID2063470,DTXSID701317552
• Nikkaji Number: J188.076D,J332.804J
• Wikidata: Q27274848
• Metabolomics Workbench ID: 3402
• Mol file: 69112-21-6.mol

Synonyms:(Z)-3-hexenal;3-hexenal

Chemical Property of 3-Hexenal

Chemical Property:

• Melting Point: -78°C (estimate)
• Refractive Index: 1.4210
• Boiling Point: 133.68°C (estimate)
• PSA: 17.07000
• Density: 0.8280
• LogP: 1.54160
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 98.073164938
• Heavy Atom Count: 7
• Complexity: 64.6

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC=CCC=O
• Isomeric SMILES: CC/C=C/CC=O

Technology Process of 3-Hexenal

There total 19 articles about 3-Hexenal 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: 100.0%

ethyl (E)-3-hexenoate (26553-46-8) → (E)-3-hexenal (69112-21-6)

Guidance literature:

With diisobutylaluminium hydride; In dichloromethane; Inert atmosphere;

DOI:10.1002/ejoc.201200207

Reference yield: 80.0%

(E)-3-hexen-1-ol (928-97-2) → (E)-3-hexenal (69112-21-6) + 2-(3-ethyloxiran-2-yl)ethan-1-ol (67663-02-9)

Guidance literature:

With tert.-butylhydroperoxide; C₁₄H₁₇BrMoN₂O₂; In dichloromethane; at 54.84 ℃; for 24h; Reagent/catalyst;

DOI:10.3390/molecules24030578

Reference yield: 58.0%

penta-1,3-diene (504-60-9,17410-45-6,25212-15-1,64940-84-7) → (E)-3-hexenal (69112-21-6) + 2-methyl-2-pentenal (14250-96-5,16958-22-8,623-36-9)

Guidance literature:

With Rh(CO)2acac; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 100 ℃; for 16h; under 22502.3 Torr; Reagent/catalyst; Temperature;

DOI:10.1039/c5gc00020c

upstream raw materials:

hept-4-yne-1,2-diol

hept-4t-ene-1,2-diol

(Z)-3-Hexen-1-ol

(3Z)-hexenal

Downstream raw materials:

1-(hex-3-enylidene)-2-(2,4-dinitrophenyl)hydrazine

(E)-2-Hexenal

(E)-(RS)-1,5-octadien-3-ol

(E)-octa-1,5-dien-3-one