1-Methylbutyl acetate

Base Information

• Chemical Name: 1-Methylbutyl acetate
• CAS No.: 626-38-0
• Deprecated CAS: 116783-17-6
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• European Community (EC) Number: 210-946-8,633-402-5
• ICSC Number: 0219
• UN Number: 1104
• UNII: B570113U4Q
• DSSTox Substance ID: DTXSID8052306
• Nikkaji Number: J6.862D
• Wikipedia: Sec-Amyl_acetate
• Wikidata: Q2180922
• Metabolomics Workbench ID: 44978
• Mol file: 626-38-0.mol

Synonyms:pentan-2-yl acetate;1-Methylbutyl acetate;2-PENTYL ACETATE;626-38-0;2-Pentanol, acetate;2-Acetoxypentane;sec-Amyl acetate;53496-15-4;2-pentanol acetate;2-Pentanol, 2-acetate;Acetic acid, 2-pentyl ester;Acetic acid-2-pentyl ester;2-Amylester kyseliny octove;Pentyl acetate, all isomers;sec-Pentyl acetate;Acetic acid, sec-pentyl ester;HSDB 6291;EINECS 210-946-8;2-Amylester kyseliny octove [Czech];sek.Amylester kyseliny octove [Czech];BRN 1721249;sek.Amylester kyseliny octove;2-Pentyl ester of acetic acid;UNII-B570113U4Q;B570113U4Q;4-02-00-00155 (Beilstein Handbook Reference);1-Methylbutylacetat;2-Pentanyl acetate;Secondary amyl acetate;AAS (CHRIS Code);2-pentanol, 2-acetato;SEC-AMYL ETHANOATE;Acetic acid 1-methylbutyl;2-Pentyl acetate, 99%;Acetic Acid 2-Pentyl Ester;PENT-2-YL ETHANOATE;SCHEMBL97889;(+/-)-2-Pentanol acetate;DTXSID8052306;FEMA NO. 4012;GQKZRWSUJHVIPE-UHFFFAOYSA-;2-PENTYL ACETATE [FHFI];2-PENTYL ACETATE [HSDB];CHEBI:179996;(+/-)-2-PENTYL ACETATE;MFCD00027906;AKOS037643905;UN 1104;AS-40089;FT-0632640;Q2180922

Chemical Property of 1-Methylbutyl acetate

Chemical Property:

• Melting Point: -148℃
• Boiling Point: 120°C
• Flash Point: 73.4°F (CC)
• PSA: 26.30000
• Density: 0.862-0.866
• LogP: 1.73810
• Water Solubility.: 2000 mg l-1 at 20℃
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 88.9
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s): Flammable, moderate fire risk. Toxic. TLV: 125 ppm.
• Hazard Codes: Flammable, moderate fire risk. Toxic. TLV: 125 ppm.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCC(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 lowering of consciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of 1-Methylbutyl acetate

There total 34 articles about 1-Methylbutyl 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: 98.0%

(+/-)-2-pentanol (6032-29-7,13403-73-1) + acetic anhydride (108-24-7) → 2-Pentyl acetate (626-38-0)

Guidance literature:

With Methylenediphosphonic acid; at 20 ℃; for 2h; neat (no solvent);

DOI:10.4067/S0717-97072011000400013

Reference yield: 96.3%

(+/-)-2-methyl-1-butanol (137-32-6) + acetic acid (64-19-7,77671-22-8) → 2-Pentyl acetate (626-38-0)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield: 80.0%

vinyl acetate (108-05-4,9003-20-7) + 2-pentene (109-68-2) → 2-Pentyl acetate (626-38-0) + 3-pentyl acetate (620-11-1)

Guidance literature:

With ruthenium hydroxide trichloride; In dichloromethane; at 140 ℃; for 3h; Autoclave; Inert atmosphere;

DOI:10.1134/S1070428011020011

upstream raw materials:

2-iodopentane

silver(I) acetate

(S)-2-pentanol

acetic anhydride

Downstream raw materials:

acetic acid

methylammonium carbonate

acetone

2-pentene

Refernces

• 1、 Cen, Yixin,Li, Danyang,Xu, Jian,Wu, Qiongsi,Wu, Qi,Lin, Xianfu. "Highly Focused Library-Based Engineering of Candida antarctica Lipase B with (S)-Selectivity Towards sec-Alcohols". supporting information. p. 126 - 134. Retrieved 2018/12/05.
• 2、 Bandeira, Pamela T.,Alnoch, Robson C.,De Oliveira, Alfredo R.M.,De Souza, Emanuel M.,De O.P., Fábio,Krieger, Nadia,Piovan, Leandro. "Enzymatic kinetic resolution of aliphatic sec-alcohols by LipG9, a metagenomic lipase". . p. 58 - 63. Retrieved 2016/01/30.