Mesityl oxide

Base Information

• Chemical Name: Mesityl oxide
• CAS No.: 141-79-7
• Molecular Formula: C6H10O
• Molecular Weight: 98.1448
• Hs Code.: 2914190090
• European Community (EC) Number: 205-502-5
• ICSC Number: 0814
• NSC Number: 38717
• UN Number: 1229
• UNII: 77LAC84669
• DSSTox Substance ID: DTXSID1029170
• Nikkaji Number: J2.540B
• Wikipedia: Mesityl_oxide
• Wikidata: Q425668
• Metabolomics Workbench ID: 5436
• ChEMBL ID: CHEMBL3185916
• Mol file: 141-79-7.mol

Synonyms:mesityl oxide

Chemical Property of Mesityl oxide

Chemical Property:

• Appearance/Colour: clear light yellow liquid
• Vapor Pressure: 8.76mmHg at 25°C
• Melting Point: -53 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)
• Boiling Point: 132.7 °C at 760 mmHg
• Flash Point: 30.6 °C
• PSA: 17.07000
• Density: 0.83 g/cm³
• LogP: 1.54160
• Water Solubility.: 28 g/L (20℃)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 98.073164938
• Heavy Atom Count: 7
• Complexity: 96.7
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: R10:; R20/21/22:
• Safety Statements: S25:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aliphatic Ketones, Other
• Canonical SMILES: CC(=CC(=O)C)C
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. Exposure far above the OEL could cause unconsciousness. If swallowed the substance may cause vomiting and could result in aspiration pneumonitis.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking. The substance may have effects on the liver, kidneys and lungs.

Technology Process of Mesityl oxide

There total 297 articles about Mesityl oxide 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: 12.0%

1-isobutenylcyclopropanol (73680-09-8) → 4-methyl-pent-3-en-2-one (141-79-7) + 5-methyl-4-hexen-3-one (13905-10-7) + 5-hydroxy-5-methylhexan-3-one (59356-91-1)

Guidance literature:

With perchloric acid; In water; acetone; for 11h; Product distribution; Heating;

DOI:10.1021/jo01302a023

Reference yield: 8.0%

acetone (67-64-1) → 4-methyl-pent-3-en-2-one (141-79-7) + phorone (504-20-1) + 4-Hydroxy-4-methyl-2-pentanone (123-42-2)

Guidance literature:

With titanium tetrachloride; NCNMe₂; In benzene; at 25 ℃;

DOI:10.1002/jlac.199619961027

Reference yield: 2.0%

niobium pentachloride (10026-12-7) + acetone (67-64-1) → 4-methyl-pent-3-en-2-one (141-79-7) + niobium(V) oxide chloride (13597-20-1)

Guidance literature:

In acetone; addn. of NbCl5 to waterfree acetone, pptn. after few days;;

upstream raw materials:

3,5,5-Trimethylpyrazolin

1-methyl-4-nitrosobenzene

benzoyl chloride

4-methyl-4-(methylamino)pentan-2-one

Downstream raw materials:

1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.0^2,60^8,12]tetradec-13-ene-3,5,9,11-tetraone

3,5,5,6-tetramethyl-2-cyclohexenone

5,5-dimethyl-3,4-diphenyl-cyclohex-2-enone

3t-acetyl-2,2-dimethyl-cyclopropane-r-carboxylic acid

Refernces

• 1、 Grob,Spaar. "". . p. 1439. Retrieved 1969.
• 2、 Ciabattoni,Kocienski. "-". . p. 6534. Retrieved 1969.
• 3、 Currie. "-". . p. 1061. Retrieved 1913.
• 4、 Busca, Guido,Lorenzelli, Vincenzo. "INFRARED STUDY OF THE REACTIVITY OF ACETONE AND HEXACHLOROACETONE ADSORBED ON HAEMATITE". . p. 2911 - 2920. Retrieved 1982.
• 5、 Scheer, Adam M.,Welz, Oliver,Sasaki, Darryl Y.,Osborn, David L.,Taatjes, Craig A.. "Facile rearrangement of 3-oxoalkyl radicals is evident in low-temperature gas-phase oxidation of ketones". . p. 14256 - 14265. Retrieved 2013.
• 6、 Lemcoff,Cunningham. "". . p. 81,83, 85, 87, 89. Retrieved 1971.
• 7、 Claisen. "-". . p. 136. Retrieved 1896.
• 8、 Pommier,Roubineau. "". . p. P25. Retrieved 1969.
• 9、 Najmi, Sean,So, Jungseob,Stavitski, Eli,McDermott, William P.,Lyu, Yimeng,Burt, Sam P.,Hermans, Ive,Sholl, David S.,Sievers, Carsten. "In-situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co-adsorbed Water". . p. 445 - 458. Retrieved 2021.
• 10、 Firouzabadi, Habib,Iranpoor, Naser,Hazarkhani, Hassan,Karimi, Babak. "Silica Chloride (SiO2-Cl) and Trimethylsilyl Chloride (TMSCl) Promote Facile and Efficient Dehydration of Tertiary Alcohols". . p. 3653 - 3660. Retrieved 2003.