1-Methylpentyl acetate

Base Information

• Chemical Name: 1-Methylpentyl acetate
• CAS No.: 5953-49-1
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• European Community (EC) Number: 227-716-8
• DSSTox Substance ID: DTXSID10863663
• Nikkaji Number: J126.497D
• Mol file: 5953-49-1.mol

Synonyms:1-Methylpentyl acetate;hexan-2-yl acetate;2-Hexanol, acetate;5953-49-1;2-Hexyl acetate;EINECS 227-716-8;2-Hexanol acetate;SCHEMBL181003;DTXSID10863663

Chemical Property of 1-Methylpentyl acetate

Chemical Property:

• Melting Point: -80.9°C (estimate)
• Refractive Index: 1.3980
• Boiling Point: 162.84°C (estimate)
• PSA: 26.30000
• Density: 0.8805
• LogP: 2.12820
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 99.4

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)OC(=O)C

Technology Process of 1-Methylpentyl acetate

There total 17 articles about 1-Methylpentyl 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%

1-hexene (592-41-6,25067-06-5) + vinyl acetate (108-05-4,9003-20-7) → 2-hexyl acetate (5953-49-1)

Guidance literature:

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

DOI:10.1134/S1070428011020011

Reference yield: 93.0%

n-hexan-2-ol (626-93-7) + acetic anhydride (108-24-7) → 2-hexyl acetate (5953-49-1)

Guidance literature:

With polystyrene-supported gallium trichloride; In dichloromethane; at 20 ℃; for 0.666667h;

DOI:10.1016/j.crci.2012.08.005

Reference yield: 25.0%

vinyl acetate (108-05-4,9003-20-7) + 2-hexene (592-43-8) → 2-hexyl acetate (5953-49-1) + (±)-3-hexyl acetate (40780-64-1)

Guidance literature:

With ruthenium hydroxide trichloride; In dichloromethane; at 170 ℃; for 3h; Autoclave; Inert atmosphere;

DOI:10.1134/S1070428011020011

upstream raw materials:

2-chlorohexane

sodium acetate

n-hexan-2-ol

acetic anhydride

Downstream raw materials:

(2R)-hexan-2-ol

n-hexan-2-one

n-hexan-2-ol

1-hexene

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、 Hellner, Gabriella,Boros, Zoltan,Tomin, Anna,Poppe, Laszlo. "Novel sol-gel lipases by designed bioimprinting for continuous-flow kinetic resolutions". supporting information; experimental part. p. 2481 - 2491. Retrieved 2011/11/06.