1-Octen-3-one

Base Information

• Chemical Name: 1-Octen-3-one
• CAS No.: 4312-99-6
• Molecular Formula: C8H14 O
• Molecular Weight: 126.199
• Hs Code.: 29142990
• European Community (EC) Number: 224-327-5
• UNII: 7LT7Z4Q9XR
• DSSTox Substance ID: DTXSID5047162
• Nikkaji Number: J126.519I
• Wikipedia: Oct-1-en-3-one
• Wikidata: Q5074300
• Metabolomics Workbench ID: 5417
• ChEMBL ID: CHEMBL3186486
• Mol file: 4312-99-6.mol

Synonyms:1-nonen-3-one;1-octen-3-one

Chemical Property of 1-Octen-3-one

Chemical Property:

• Vapor Pressure: 1.06mmHg at 25°C
• Refractive Index: n20/D 1.4359
• Boiling Point: 174-182 ºC
• Flash Point: 145 ºF
• PSA: 17.07000
• Density: 0.843 g/mL at 25ºC
• LogP: 2.32180
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 94.7

Purity/Quality:

99% ^*data from raw suppliers

1-Octen-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-52/53-36/38
• Safety Statements: 26-36-61

MSDS Files:

Useful:

• Chemical Classes: Other Classes -> Aliphatic Ketones, Other
• Canonical SMILES: CCCCCC(=O)C=C
• Uses: 1-Octen-3-one is a volatile unsaturated ketone that has a strong mushroom-like odour. 1-Octen-3-one is also a flavour component of the Agaricus bisporus mushroom and is used in a variety of food products.

Technology Process of 1-Octen-3-one

There total 58 articles about 1-Octen-3-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: 100.0%

1-octen-3-ol (3391-86-4) → oct-1-en-3-one (4312-99-6)

Guidance literature:

With cis-dichlorotetrakis(diemethylsulfoxide) ruthenium(II); sodium formate; In water; toluene; at 80 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.jorganchem.2012.07.042

Reference yield: 94.0%

1-octen-3-ol (3391-86-4) → oct-1-en-3-one (4312-99-6) + 2-iodooctan-3-one

Guidance literature:

With 2,2-diiodo-dimedone; C₂₀H₃₃Ir₂O₃⁽¹⁺⁾*HO^(1-)*11H₂O; In water; acetone; at 20 ℃; for 16h; Reagent/catalyst; Solvent; Sealed tube;

DOI:10.1039/c7cc04823h

Reference yield: 83.0%

1-pentyl-1-cyclopropanol (106368-49-4) → oct-1-en-3-one (4312-99-6)

Guidance literature:

With tert.-butylhydroperoxide; copper(II) acetate monohydrate; In methanol; water; for 0.5h;

DOI:10.1039/c7ob01605k

upstream raw materials:

1-chloro-3-octanone

1-octen-3-ol

2-benzenesulfinyl-octan-3-one

ethene

Downstream raw materials:

C₁₄H₁₈N₄O₄

9a-benzyl-4-butyl-7-methoxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

(+/-)-massoialactone

1-(N-ethyl-(3-phenyl)propylamino)octan-3-one

Refernces

• 1、 Jones,T.H. et al.. "-". . p. 1031 - 1034. Retrieved 1979.
• 2、 Ben-Daniel, Revital,Neumann, Ronny. "Activation of nitrous oxide and selective oxidation of alcohols and alkylarenes catalyzed by the [PV2MO10O40]5- polyoxometalate ion". . p. 92 - 95. Retrieved 2003.
• 3、 Stephan, Marvin,Panther, Jesco,Wilbert, Fabio,Ozog, Pauline,Müller, Thomas J. J.. "Heck Reactions of Acrolein or Enones and Aryl Bromides – Synthesis of 3-Aryl Propenals or Propenones and Consecutive Application in Multicomponent Pyrazole Syntheses". supporting information. p. 2086 - 2092. Retrieved 2020/03/23.
• 4、 Oberhauser, Werner,Evangelisti, Claudio,Marelli, Marcello,Santo, Vladimiro Dal,Cepek, Cinzia,Bellini, Marco. "Gold nanoparticles onto cerium oxycarbonate as highly efficient catalyst for aerobic allyl alcohol oxidation". . . Retrieved 2020/03/30.