1-Methylhexyl acetate

Base Information

• Chemical Name: 1-Methylhexyl acetate
• CAS No.: 5921-82-4
• Molecular Formula: C9H18 O2
• Molecular Weight: 158.241
• European Community (EC) Number: 227-647-3
• UNII: 2XQ2C7T25A
• DSSTox Substance ID: DTXSID60863653
• Nikkaji Number: J126.499K
• Wikidata: Q81986339
• Mol file: 5921-82-4.mol

Synonyms:1-Methylhexyl acetate;2-Heptyl acetate;heptan-2-yl acetate;2-Heptanol, acetate;5921-82-4;2XQ2C7T25A;EINECS 227-647-3;AI3-33695;1-Methylhexylacetate;Hept-2-yl ethanoate;UNII-2XQ2C7T25A;(+/-)-2-Heptanol acetate;SCHEMBL1301645;DTXSID60863653;A8470

Chemical Property of 1-Methylhexyl acetate

Chemical Property:

• Vapor Pressure: 1.09mmHg at 25°C
• Melting Point: -50.2°C (estimate)
• Refractive Index: 1.4039 (estimate)
• Boiling Point: 176.5°C at 760 mmHg
• Flash Point: 59.4°C
• PSA: 26.30000
• Density: 0.874g/cm³
• LogP: 2.51830
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)OC(=O)C
• Uses: 2-Acetate 2-Heptanol is used with co-culturing fructophilic lactic acid bacteria and yeast such as L. plantarum and P. fermentans enhanced sugar metabolism and aroma formation during cocoa beans fermentation.

Technology Process of 1-Methylhexyl acetate

There total 14 articles about 1-Methylhexyl 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%

2-Heptanol (52390-72-4,543-49-7) + acetic anhydride (108-24-7) → heptan-2-yl acetate (5921-82-4)

Guidance literature:

With SBA-15-Ph-Pr-SO₃H; at 20 ℃; for 0.0833333h;

DOI:10.1139/v2012-018

Reference yield: 95.0%

1-Heptene (592-76-7) + vinyl acetate (108-05-4,9003-20-7) → heptan-2-yl acetate (5921-82-4)

Guidance literature:

With ruthenium hydroxide trichloride; In dichloromethane; at 180 ℃; for 2h; Autoclave; Inert atmosphere;

DOI:10.1134/S1070428011020011

Reference yield: 89.0%

2-Heptanol (52390-72-4,543-49-7) + ethyl acetate (141-78-6) → heptan-2-yl acetate (5921-82-4)

Guidance literature:

With iodine; for 3h; chemoselective reaction; Reflux;

DOI:10.1016/j.tetlet.2017.10.005

upstream raw materials:

2-Heptanol

acetic anhydride

1-Heptene

acetic acid

Downstream raw materials:

(E)-hept-2-ene

1-Heptene

ethanol

2-Heptanol

Refernces

• 1、 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.
• 2、 Mungse, Harshal P.,Bhakuni, Niharika,Tripathi, Deependra,Sharma, Om P.,Sain, Bir,Khatri, Om P.. "Fractional distribution of graphene oxide and its potential as an efficient and reusable solid catalyst for esterification reactions". . p. 944 - 951. Retrieved 2015/08/25.