Tert-butyl acetate

Base Information

• Chemical Name: Tert-butyl acetate
• CAS No.: 540-88-5
• Molecular Formula: C6H12O2
• Molecular Weight: 116.16
• Hs Code.: 2915.39
• European Community (EC) Number: 208-760-7
• ICSC Number: 1445
• NSC Number: 59719
• UN Number: 1123
• UNII: 76N22HKP3X
• DSSTox Substance ID: DTXSID1022055
• Nikkaji Number: J3.290E
• Wikipedia: Tert-Butyl_acetate
• Wikidata: Q285657
• ChEMBL ID: CHEMBL3186747
• Mol file: 540-88-5.mol

Synonyms:tert-butyl acetate

Chemical Property of Tert-butyl acetate

Chemical Property:

• Appearance/Colour: Clear, colorless liquid
• Vapor Pressure: 40.6mmHg at 25°C
• Melting Point: -62 °C
• Refractive Index: 1.3853
• Boiling Point: 98 °C at 760 mmHg
• Flash Point: 11 °C
• PSA: 26.30000
• Density: 0.885 g/cm³
• LogP: 1.34800
• Storage Temp.: Flammables area
• Solubility.: Miscible with alcohol and ether (Windholz et al., 1983).
• Water Solubility.: insoluble
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.083729621
• Heavy Atom Count: 8
• Complexity: 89.2
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99%, ^*data from raw suppliers

tert-Butyl Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 11-66
• Safety Statements: 16-23-25-29-33

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CC(=O)OC(C)(C)C
• 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 vapour is irritating to the respiratory tract. The substance is mildly irritating to the eyes and skin. 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: Colorless liquid with a fruity odor. Odor threshold concentration in water is 4 ppm (CHRIS, 1994). Nagata and Takeuchi (1990) reported an odor threshold concentration of 71 ppbv.
• Uses: tert-Butyl acetate is common industrial solvent used in the making of lacquers, artificial leather, airplane dope, perfume, and as a food additive.

Technology Process of Tert-butyl acetate

There total 112 articles about Tert-butyl 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: 100.0%

acetic anhydride (108-24-7) + tert-butyl alcohol (75-65-0) → acetic acid tert-butyl ester (540-88-5)

Guidance literature:

at 200 ℃; for 0.166667h; under 22502.3 Torr; Product distribution / selectivity;

Reference yield: 99.3%

3,3-dimethyl-butan-2-one (75-97-8) → acetic acid tert-butyl ester (540-88-5)

Guidance literature:

With N-hydroxyphthalimide; oxygen; benzaldehyde; In 1,2-dichloro-ethane; at 40 ℃; for 18h;

DOI:10.1002/cctc.201801165

Reference yield: 98.0%

acetyl chloride (75-36-5) + tert-butyl alcohol (75-65-0) → acetic acid tert-butyl ester (540-88-5)

Guidance literature:

In dichloromethane; at 20 ℃; for 24h;

DOI:10.1002/hlca.200890014

upstream raw materials:

pyridine

tetrachloromethane

acetyl chloride

tert-butyl alcohol

Downstream raw materials:

octane-1,8-dioic acid

2,4-diacetoxy-2-methylpentan

1,10-decanedioic acid

3-hydroxy-3,3-diphenyl-propionic acid tert-butyl ester

Refernces

• 1、 Baltas, Michel,Cazaux, Louis,Gorrichon-Guigon, Liliane,Maroni, Pierre,Tisnes, Pierre. "UNE NOUVELLE CLASSE D'INHIBITEURS IRREVERSIBLES: LES SULFINAMOYLESTERS PRECURSEURS DE SULFINES.". . p. 4447 - 4450. Retrieved 1985.
• 2、 Hlatshwayo, Xolani S.,Ndolomingo, Matumuene Joe,Bingwa, Ndzondelelo,Meijboom, Reinout. "Molybdenum-modified mesoporous SiO2as an efficient Lewis acid catalyst for the acetylation of alcohols". . p. 16468 - 16477. Retrieved 2021/05/19.
• 3、 Bianchi, Dario A.,Carabajal, María Ayelén,Ceccoli, Romina D.,Rial, Daniela V.. "Genome mining reveals new bacterial type I Baeyer-Villiger monooxygenases with (bio)synthetic potential". . . Retrieved 2020/03/19.