3-Decanone

Base Information

• Chemical Name: 3-Decanone
• CAS No.: 928-80-3
• Molecular Formula: C10H20 O
• Molecular Weight: 156.268
• Hs Code.: 2914190090
• European Community (EC) Number: 213-183-9
• UNII: CBT4991PRJ
• DSSTox Substance ID: DTXSID2061303
• Nikkaji Number: J80.015E
• Wikidata: Q27159516
• Metabolomics Workbench ID: 5530
• ChEMBL ID: CHEMBL4642900
• Mol file: 928-80-3.mol

Synonyms:3-DECANONE;decan-3-one;928-80-3;Ethyl heptyl ketone;Ethyl n-heptyl ketone;UNII-CBT4991PRJ;CBT4991PRJ;EINECS 213-183-9;3-Decanone, 98%;3-Decanone, >=97%;3-DECANONE [FHFI];SCHEMBL105548;SCHEMBL8643109;3-Decanone, >=97%, FG;CHEMBL4642900;DTXSID2061303;FEMA NO. 3966;CHEBI:87309;LMFA12000156;MFCD00009554;AKOS009157552;D1162;FT-0615582;D89798;Q27159516

Chemical Property of 3-Decanone

Chemical Property:

• Vapor Pressure: 0.207mmHg at 25°C
• Melting Point: −4-−3 °C(lit.)
• Refractive Index: n20/D 1.4240(lit.)
• Boiling Point: 204-205 °C(lit.)
• Flash Point: 26.7°C
• PSA: 17.07000
• Density: 0.819g/cm³
• LogP: 3.32600
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 156.151415257
• Heavy Atom Count: 11
• Complexity: 97

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Decanone >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCCCCCCC(=O)CC

Technology Process of 3-Decanone

There total 77 articles about 3-Decanone 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: 71.0%

decane (124-18-5) → decan-3-ol (1565-81-7) + decan-2-ol (1120-06-5) + 3,8-decane diol (127818-70-6) + decan-3-one (928-80-3) + 2,7-decane diol (4470-03-5) + 2,8-decane diol + 3,7-decane diol + 4-decanol (2051-31-2)

Guidance literature:

With glucose dehydrogenase from Bacillus megaterium; cytochrome P₄₅₀ monooxygenase CYP₅₀₅E₃ from Aspergillus terreus; nicotinamide adenine dinucleotide; In aq. phosphate buffer; at 25 ℃; for 24h; Reagent/catalyst; regioselective reaction; Catalytic behavior; Enzymatic reaction;

DOI:10.1002/anie.202001055

Reference yield: 14.0%

decane (124-18-5) → Decan-2-one (693-54-9) + decan-4-one (624-16-8) + decan-3-one (928-80-3)

Guidance literature:

With tert.-butylhydroperoxide; manganese(II) acetate; trifluoroacetic acid; In acetonitrile; at 70 ℃; for 18h; under 15001.5 Torr; chemoselective reaction; Mechanism;

DOI:10.1039/c4cy00255e

Reference yield:

(3S,5R)-3-Heptyl-3-methyl-5-phenyl-[1,2]dioxolane (86766-13-4) → 2-Nonanone (821-55-6) + Decan-2-one (693-54-9) + decan-3-one (928-80-3) + benzaldehyde (100-52-7) + acetophenone (98-86-2)

Guidance literature:

With titanium tetrachloride; at -30 ℃; Product distribution;

DOI:10.1021/ja00358a016

upstream raw materials:

1-Iodoheptane

decan-3-ol

ethyl iodide

Octanoic acid

Downstream raw materials:

decan-3-ol

octanoic acid ethyl ester

heptyl propionate

decane

Refernces

• 1、 Somekh, Miriam,Khenkin, Alexander M.,Herman, Adi,Neumann, Ronny. "Selective Visible Light Aerobic Photocatalytic Oxygenation of Alkanes to the Corresponding Carbonyl Compounds". . p. 8819 - 8824. Retrieved 2019/09/30.
• 2、 Spiegelberg, Brian,Dell'Acqua, Andrea,Xia, Tian,Spannenberg, Anke,Tin, Sergey,Hinze, Sandra,de Vries, Johannes G.. "Additive-Free Isomerization of Allylic Alcohols to Ketones with a Cobalt PNP Pincer Catalyst". supporting information. p. 7820 - 7825. Retrieved 2019/05/22.