5-Hepten-2-one

Base Information

• Chemical Name: 5-Hepten-2-one
• CAS No.: 1071-94-9
• Molecular Formula: C7H12O
• Molecular Weight: 112.172
• European Community (EC) Number: 229-768-7
• NSC Number: 128161
• UNII: YGD1BH6T9S
• DSSTox Substance ID: DTXSID0064460,DTXSID801315642
• Nikkaji Number: J99.895H
• Wikidata: Q76305112
• Metabolomics Workbench ID: 5500
• Mol file: 1071-94-9.mol

Synonyms:5-HEPTEN-2-ONE;hept-5-en-2-one;(5E)-5-Hepten-2-one;6714-00-7;trans-5-hepten-2-one;1071-94-9;(E)-hept-5-en-2-one;2-Hepten-6-one;(E)-5-Hepten-2-one;YGD1BH6T9S;5-Hepten-2-one, (E)-;UNII-YGD1BH6T9S;NSC 128161;5-Hepten-2-one, (5E)-;EINECS 229-768-7;NSC-128161;NSC128161;SCHEMBL673247;(5E)-5-Hepten-2-one #;DTXSID0064460;CHEBI:167143;RTYRONIMTRDBLT-ONEGZZNKSA-N;DTXSID801315642;(5E)-HEPT-5-EN-2-ONE;LMFA12000110;920490-04-6

Chemical Property of 5-Hepten-2-one

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 92.6

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Hepten-2-one

There total 1 articles about 5-Hepten-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:

acetyl chloride (75-36-5) + 3-methyl-3-butenyltributylstannane → (E)-4-isopropylbut-3-en-2-one (1669-43-8,5166-53-0,1821-29-0) + trans 3-hepten-2-one (5609-09-6) + 5-heptene-2-one (1071-94-9) + 4-methyl-5-hexen-2-one (61675-14-7)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at -78 ℃; Yield given. Yields of byproduct given;

Reference yield: 62.0%

5-heptene-2-one (1071-94-9) → hept-5-yn-2-one (22592-18-3) + cis-hept-5-en-2-one (4535-61-9) + 4-methyl-5-hexen-2-one (61675-14-7) + hept-6-en-2-one (21889-88-3)

Guidance literature:

In methyl cyclohexane; pentane; at 15 ℃; Further byproducts given; Irradiation;

DOI:10.1021/ja00380a017

Reference yield: 62.0%

5-heptene-2-one (1071-94-9) → hept-5-yn-2-one (22592-18-3) + cis-hept-5-en-2-one (4535-61-9) + 5-hexyn-2-one (2550-28-9) + 4-methyl-5-hexen-2-one (61675-14-7) + hept-6-en-2-one (21889-88-3)

Guidance literature:

In methyl cyclohexane; pentane; at 15 ℃; Rate constant; Product distribution; Mechanism; Irradiation;

DOI:10.1021/ja00380a017

upstream raw materials:

acetyl chloride

Downstream raw materials:

hept-5t-en-2-one-(2,4-dinitro-phenylhydrazone)

hept-5-yn-2-one

cis-hept-5-en-2-one

5-hexyn-2-one