Isopropyl acetate

Base Information

• Chemical Name: Isopropyl acetate
• CAS No.: 108-21-4
• Molecular Formula: C5H10O2
• Molecular Weight: 102.133
• Hs Code.: 29153900
• European Community (EC) Number: 203-561-1
• ICSC Number: 0907
• NSC Number: 9295
• UN Number: 1220
• UNII: 1Y67AFK870
• DSSTox Substance ID: DTXSID2025478
• Nikkaji Number: J2.862B
• Wikipedia: Isopropyl_acetate
• Wikidata: Q419799
• RXCUI: 1599636
• Metabolomics Workbench ID: 44774
• ChEMBL ID: CHEMBL1608674
• Mol file: 108-21-4.mol

Synonyms:acetic acid 1-methylethyl ester;isopropyl acetate

Chemical Property of Isopropyl acetate

Chemical Property:

• Appearance/Colour: colourless liquid with a fruity odour
• Vapor Pressure: 47 mm Hg ( 20 °C)
• Melting Point: -73 ºC
• Refractive Index: n20/D 1.377(lit.)
• Boiling Point: 88.6 ºC at 760 mmHg
• Flash Point: 16.7 ºC
• PSA: 26.30000
• Density: 0.888 g/cm³
• LogP: 0.95790
• Storage Temp.: Flammables area
• Sensitive.: Moisture Sensitive
• Solubility.: 1 M HCl: soluble50mg/mL, clear to slightly hazy, colorless
• Water Solubility.: 2.90 g/100 mL
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.068079557
• Heavy Atom Count: 7
• Complexity: 66.5
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-36/37/38-67-66-36
• Safety Statements: 16-26-36-33-29

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CC(C)OC(=O)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 may be irritating to the eyes, skin and respiratory tract. Exposure far above the OEL could cause lowering of consciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Physical properties: Clear, colorless liquid with an aromatic odor. Experimentally determined detection and recognition odor threshold concentrations were 2.1 mg/m3 (500 ppbv) and 3.8 mg/m3 (910 ppbv), respectively (Hellman and Small, 1974).
• Uses: Isopropyl acetate is used as a solvent for nitrocellulose, plastics, oils, and fats, and as a flavoring agent. Isopropyl Acetate is a widely used chemical solvent in organic and industrial syntheses. Also used in the dissolution of gallstones. Environmental contaminants; Food contaminants.

Technology Process of Isopropyl acetate

There total 122 articles about Isopropyl acetate 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:

D-sorbitol (50-70-4) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + TETRAHYDROPYRANE (142-68-7) + 2-methyltetrahydrofuran (96-47-9) + 2,5-dimethyltetrahydrofuran (1003-38-9) + methanol (67-56-1) + propan-1-ol (71-23-8) + 2-Methylcyclopentanone (1120-72-5) + 3-methyl-cyclopentanone (1757-42-2,6195-92-2) + propylene glycol (57-55-6,63625-56-9) + ethanol (64-17-5) + n-hexan-3-ol (623-37-0) + 2-methylpentan-1-ol (105-30-6) + (S)-Ethyl lactate (687-47-8) + pentan-1-ol (71-41-0) + vinyl formate (692-45-5) + n-hexan-2-one (591-78-6) + n-hexan-3-one (589-38-8) + Isopropyl acetate (108-21-4) + 3-Hydroxy-2-pentanone (3142-66-3,113919-08-7) + acetic acid (64-19-7,77671-22-8) + propionaldehyde (123-38-6) + 2-Pentanone (107-87-9) + propionic acid (802294-64-0,79-09-4) + 1-Hydroxy-2-butanone (5077-67-8) + 2,5-hexanedione (110-13-4) + isopropyl alcohol (67-63-0,8013-70-5) + acetone (67-64-1) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) + pentan-3-one (96-22-0) + isobutyric Acid (79-31-2) + butanone (78-93-3) + iso-butanol (78-92-2,15892-23-6) + hexanoic acid (142-62-1) + Isosorbide (652-67-5) + butyric acid (107-92-6) + 2.3-butanediol (513-85-9) + hexan-1-ol (111-27-3) + valeric acid (109-52-4)

Guidance literature:

platinum on carbon; In water; for 3h; Direct aqueous phase reforming;

Reference yield:

isopropyl alcohol (67-63-0,8013-70-5) + Sucrose (57-50-1) → methanol (67-56-1) + propylene glycol (57-55-6,63625-56-9) + Isopropyl acetate (108-21-4) + isopropyl glycolate (623-61-0) + ethylene glycol (107-21-1) + hydroxy-2-propanone (116-09-6) + acetone (67-64-1) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0)

Guidance literature:

In water; at 300 - 375 ℃; under 103432 - 181007 Torr; Autoclave;

Reference yield:

di-isopropyl ether (108-20-3) → formaldehyd (50-00-0,30525-89-4,61233-19-0) + isopropyl nitrate (1712-64-7) + Isopropyl acetate (108-21-4) + acetone (67-64-1)

Guidance literature:

With nitrate radical; In gas; at -16.1 - 89.9 ℃; under 750.06 Torr; Mechanism; Kinetics;

DOI:10.1021/j100074a015

upstream raw materials:

3-methyl-butan-2-one

Perbenzoic acid

chloroform

2-iodo-propane

Downstream raw materials:

ethyl 2-isopropylacetoacetate

1-acetoxy-1,3-butadiene

Isopropylbenzene

2,3-Bis-<4-acetoxy-1-methyl-cyclohexen-(3)-yl-(1)>-buten-(2)

Refernces

• 1、 Giustini, Andrea,Meloni, Giovanni. "Synchrotron Photoionization Study of the Diisopropyl Ether Oxidation". . . Retrieved 2020.
• 2、 Langer, Sarka,Ljundstroem, Evert. "Reaction of the Nitrate Radical with Some Potential Automotive Fuel Additives. A Kinetic and Mechanistic Study". . p. 5906 - 5912. Retrieved 1994.
• 3、 Sutton,Harris. "". . p. 2623. Retrieved 1968.
• 4、 Minachev, Kh. M.,Nefedov, O. M.,Kharlamov, V. V.,Panov, S. Yu.,Politanskii, S. F.. "METAL-CONTAINING ZEOLITE CATALYSTS FOR THE OXIDATIVE ACETOXYLATION OF PROPYLENE". . p. 1191 - 1196. Retrieved 1981.
• 5、 Kissling, Rebecca M.,Gagne, Michel R.. "Alkali metal alkoxide clusters: Convenient catalysts for the synthesis of methylphosphonates". . p. 1585 - 1590. Retrieved 1999.
• 6、 Gupta, Abhishek Kumar,Dhir, Abhimanew,Pradeep, Chullikkattil P.. "Multifunctional Zn(II) Complexes: Photophysical Properties and Catalytic Transesterification toward Biodiesel Synthesis". . p. 7492 - 7500. Retrieved 2016.
• 7、 Cohen. "-". . p. 1397. Retrieved 1944.
• 8、 Yang, Yun-Chin,Leung, Dennis Y.C.,Toy, Patrick H.. "Rasta resin-TBD as a reusable catalyst for transesterification reactions". . p. 1870 - 1874. Retrieved 2013.
• 9、 Trejda, Maciej,Pokora, Beata,Ziolek, Maria. "Esterification processes based on functionalized mesoporous solids". . p. 104 - 110. Retrieved 2015.
• 10、 Kammoun,Le Bigot,Delmas,Boutevin. "A new simplified method for esterification of secondary and tertiary alcohols". . p. 2777 - 2781. Retrieved 1997.