5-Methylheptan-3-one

Base Information

• Chemical Name: 5-Methylheptan-3-one
• CAS No.: 541-85-5
• Deprecated CAS: 57968-70-4
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• Hs Code.: 2914 19 90
• European Community (EC) Number: 208-793-7
• ICSC Number: 1391
• NSC Number: 100734
• UN Number: 2271
• UNII: 9RQ13D247K
• DSSTox Substance ID: DTXSID9047047
• Nikkaji Number: J2.642E
• Wikidata: Q20968579
• Metabolomics Workbench ID: 5501
• Mol file: 541-85-5.mol

Synonyms:5-Methylheptan-3-one;5-METHYL-3-HEPTANONE;541-85-5;3-Heptanone, 5-methyl-;Ethyl 2-methylbutyl ketone;Ethyl sec-amyl ketone;3-Methyl-5-heptanone;2-Methylbutyl ethyl ketone;EINECS 208-793-7;NSC 100734;BRN 0506345;UNII-9RQ13D247K;DTXSID9047047;9RQ13D247K;NSC-100734;EC 208-793-7;4-01-00-03344 (Beilstein Handbook Reference);5-methyl-3-heptanon;Etilamilcetona;ethyl amyl cetone;5-Metyl-3-heptanon;5-methyl 3-heptanone;starbld0016504;5-Methylheptanone-(3);3-heptanona, 5-metil-;SCHEMBL104058;5 - methylheptan - 3 - one;DTXCID7027047;WLN: 2Y1&1V2;5-METHYL-3-HEPTANONE [MI];Tox21_303912;BBL011426;LMFA12000112;MFCD00009340;NSC100734;STL146533;AKOS000121337;AKOS016843699;(+/-)-5-METHYL-3-HEPTANONE;5-Methyl-3-heptanone, >=94% (GC);NCGC00357162-01;CAS-541-85-5;LS-74512;VS-02946;Ethyl amyl ketone (5-Methyl-3- heptanone);FT-0620622;M0335;EN300-17630

Chemical Property of 5-Methylheptan-3-one

Chemical Property:

• Appearance/Colour: CLEAR LIGHT YELLOW LIQUID
• Vapor Pressure: 2.44mmHg at 25°C
• Melting Point: -56.65°C
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 159.9°Cat760mmHg
• Flash Point: 43.9°C
• PSA: 17.07000
• Density: 0.811g/cm³
• LogP: 2.40170
• Storage Temp.: Store below +30°C.
• Solubility.: 3g/l
• Water Solubility.: 1.92g/L at 19.9℃
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 86.6

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-3-heptanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Narcotic in high concentration. Moderate fire risk. TLV: 25 ppm.
• Hazard Codes: Xi
• Statements: 10-36/37
• Safety Statements: 23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)CC(=O)CC
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system. Exposure far above the OEL could cause unconsciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Uses: Solvent for resins; organic intermediate 5-Methyl-3-heptanone can be converted into the corresponding gem-dihydroperoxide using aqueous hydrogen peroxide and chlorosulfonic acid as a catalyst at room temperature.It can be reduced to its corresponding alcohol using sodium borohydride in urea/choline chloride eutectic salt.It can undergo condensation with tert-butyl-sulfinamide to form the corresponding chiral tert-butyl-sulfinyl-ketimine, which can further react with ylides derived from trimethylsulfonium iodide and S-allyl tetrahydrothiophenium bromide to form highly substituted chiral aziridines. Ethyl amyl ketone is used as a solvent forvinyl resins and nitrocellulose resins.

Technology Process of 5-Methylheptan-3-one

There total 27 articles about 5-Methylheptan-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%

C8H16OS (133619-41-7,133619-45-1) → 5-methyl-3-heptanone (541-85-5)

Guidance literature:

Ambient temperature;

DOI:10.1016/S0040-4039(00)74874-X

Reference yield: 75.0%

ethylmagnesium bromide (925-90-6) + Methyl N-phenylcrotonimidate → 5-methyl-3-heptanone (541-85-5) + N,N'-diphenyl-7-methyl-4-(1-methylpropyl)-3,5-nonanediimine

Guidance literature:

DOI:10.1039/c39850001773

Reference yield: 60.0%

iso-butanol (78-92-2,15892-23-6) → 5-methyl-3-heptanol (18720-65-5) + 5-methyl-3-heptanone (541-85-5)

Guidance literature:

In o-xylene; at 144 ℃; for 24h;

DOI:10.1016/j.apcata.2013.04.040

upstream raw materials:

5-methyl-hepta-1,4-dien-3-one

3-oxo-5-methyl-1-heptene

5-methyl-3-heptanol

5-methyl-4-hepten-3-one

Downstream raw materials:

acetic acid

propionic acid

3-Methyl-5-ethyl-6-nonyn-5,9-diol

3-methyl-2-(2-methylbutyl)indole

Refernces

• 1、 Shimura, Katsuya,Kon, Kenichi,Hakim Siddiki,Shimizu, Ken-Ichi. "Self-coupling of secondary alcohols by Ni/CeO2 catalyst". . p. 137 - 142. Retrieved 2013/07/26.
• 2、 De Roma, Antonella,Ruffo, Francesco,Woodward, Simon. "Amino-sugar modular ligands - Useful cores for the formation of asymmetric copper 1,4-addition catalysts". supporting information; experimental part. p. 5384 - 5386. Retrieved 2009/03/11.