1,3-Dimethylbutyl acetate

Base Information

• Chemical Name: 1,3-Dimethylbutyl acetate
• CAS No.: 108-84-9
• Deprecated CAS: 155749-22-7
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915390090
• European Community (EC) Number: 203-621-7
• ICSC Number: 1335
• NSC Number: 567
• UN Number: 1233
• UNII: IP9ZB28RWN
• DSSTox Substance ID: DTXSID6051562
• Nikkaji Number: J48.640J
• Wikidata: Q20966927
• Mol file: 108-84-9.mol

Synonyms:1,3-Dimethylbutyl acetate;4-METHYL-2-PENTYL ACETATE;108-84-9;Methylamyl acetate;Methylisoamyl acetate;4-Methyl-2-amyl acetate;sec-Hexyl acetate;1,3-Dimethylbutyl ethanoate;2-Pentanol, 4-methyl-, acetate;4-methylpentan-2-yl acetate;Methylisobutylcarbinol acetate;Methylisobutylcarbinyl acetate;Methyl amyl acetate;MAAc;4-Methyl-2-pentanol, acetate;NSC 567;Acetic acid, 1,3-dimethylbutyl ester;4-Methyl-2-pentanol acetate;HSDB 1155;2-Pentanol, 4-methyl-, 2-acetate;EINECS 203-621-7;UNII-IP9ZB28RWN;UN1233;IP9ZB28RWN;Acetic Acid 4-Methyl-2-pentyl Ester;1,3-Dimethylbutylester kyseliny octove;BRN 1749848;sek.Isohexylester kyseliny octove [Czech];AI3-11271;sek.Isohexylester kyseliny octove;NSC-567;1,3-Dimethylbutylester kyseliny octove [Czech];Acetic Acid 1,3-Dimethylbutyl Ester;4-02-00-00161 (Beilstein Handbook Reference);MAC (CHRIS Code);4-Metylpentyl-2-acetat;2-Methyl-4-pentylacetat;Actate d'hexyle secondaire;4-Methylpent-2-yl acetate;2-methyl-4-pentanol acetate;1,3 - dimethylbutyl acetate;SCHEMBL766233;NSC567;DTXSID6051562;CPIVYSAVIPTCCX-UHFFFAOYSA-;Acetic acid,3-dimethylbutyl ester;METHYL AMYL ACETATE [HSDB];2-pentanol, 4-metil-, 2-acetato;4-METHYLPENT-2-YL ETHANOATE;ACETATE, 4-METHYL-2-PENTYL;MFCD00053723;NA1233;AKOS015903892;1,3-Dimethylbutyl acetate, AldrichCPR;UN 1233;WLN: 1Y1 & 1Y1 & OV1;sek-Heksylacetat (4-Metylpentyl-2-acetat);LS-101904;A1347;D88423;Methylamyl acetate [UN1233] [Flammable liquid];Methylamyl acetate [UN1233] [Flammable liquid];W-109397;Q20966927

Chemical Property of 1,3-Dimethylbutyl acetate

Chemical Property:

• Appearance/Colour: COLOURLESS LIQUID , WITH CHARACTERISTIC ODOUR
• Vapor Pressure: 2.91mmHg at 25°C
• Melting Point: -80.9°C (estimate)
• Refractive Index: 1.4000-1.4020
• Boiling Point: 144°C
• Flash Point: 45°C
• PSA: 26.30000
• Density: 0,86 g/cm³
• LogP: 1.98410
• Solubility.: Soluble in alcohol and ether (Weast, 1986).
• Water Solubility.: 0.008 wt % at 20 °C (NIOSH, 1997)
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 108
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-2-pentyl Acetate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Moderate fire risk. Toxic by inhalation. TLV: 50 ppm.
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CC(C)CC(C)OC(=O)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 substance is irritating to the eyes, skin and respiratory tract. Exposure at high levels could cause unconsciousness.
• Uses: Solvent for nitrocellulose and other lacquers. Lacquer industry; fragrances

Technology Process of 1,3-Dimethylbutyl acetate

There total 8 articles about 1,3-Dimethylbutyl 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: 81.0%

Methyl isobutyl carbinol (108-11-2,72847-31-5) + acetic anhydride (108-24-7) → 4-methyl-2-pentyl acetate (108-84-9)

Guidance literature:

With pyridine; at 20 ℃;

DOI:10.1016/j.molcatb.2015.12.010

Reference yield: 15.0%

Isopropenyl acetate (108-22-5) + 2-propylazodiphenylmethanol (75917-29-2) → 4-methyl-2-pentyl acetate (108-84-9)

Guidance literature:

In benzene; at 35 - 50 ℃; for 16h;

Reference yield:

1,1,2-trimethylcyclopropane (4127-45-1) + acetic acid (64-19-7,77671-22-8) → 2,3-Dimethyl-2-butene (563-79-1) + 2-methyl-2-pentene (625-27-4) + 2,3-dimethyl-2-butyl acetate (4806-33-1) + 4-methyl-2-pentyl acetate (108-84-9) + 2-methylpentan-2-yl acetate (34859-98-8) + 2,3-Dimethyl-1-butene (563-78-0)

Guidance literature:

toluene-4-sulfonic acid; at 79.8 ℃; Kinetics; Thermodynamic data; Product distribution; ΔH(excit.), ΔS(excit.);

DOI:10.1021/ja00290a040

upstream raw materials:

Methyl isobutyl carbinol

acetic anhydride

1-acetyl-3-benzylimidazolium bromide

Isopropenyl acetate

Downstream raw materials:

4-Methyl-1-pentene

4-methyl-2-pentene

Refernces

• 1、 Ferreira, Hercules V.,Rocha, Lenilson C.,Severino, Richele P.,Porto, Andre L. M.. "Syntheses of enantiopure aliphatic secondary alcohols and acetates by bioresolution with lipase B from candida antarctica". . p. 8955 - 8967,13. Retrieved 2020/08/31.
• 2、 Wiberg, Kenneth B.,Kass, Steven R.. "Electrophilic Cleavage of Cyclopropanes. Acetolysis of Alkylcyclopropanes". . p. 988 - 995. Retrieved 2007/10/02.