Neopentyl acetate

Base Information

• Chemical Name: Neopentyl acetate
• CAS No.: 926-41-0
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• NSC Number: 945
• UNII: 297LQ7L2WJ
• DSSTox Substance ID: DTXSID40239059
• Nikkaji Number: J46.521F
• Wikidata: Q63398984
• Mol file: 926-41-0.mol

Synonyms:Neopentyl acetate;2,2-Dimethylpropyl acetate;926-41-0;2,2-DIMETHYL-1-PROPANOL ACETATE;1-Propanol, 2,2-dimethyl-, acetate;2,2-Dimethylpropyl ethanoate;297LQ7L2WJ;NSC-945;Neoamyl acetate;Neopentyl alcohol, acetate;Acetic acid neopentyl ester;UNII-297LQ7L2WJ;SCHEMBL697625;NSC945;DTXSID40239059;NSC 945;1-Propanol,2-dimethyl-, acetate;STL280313;AKOS006281618;1-Propanol, 2,2-dimethyl-, 1-acetate;Q63398984

Chemical Property of Neopentyl acetate

Chemical Property:

• Vapor Pressure: 14.5mmHg at 25°C
• Melting Point: -74.65°C (estimate)
• Refractive Index: 1.3927
• Boiling Point: 121.5°Cat760mmHg
• Flash Point: 25.4°C
• PSA: 26.30000
• Density: 0.881g/cm³
• LogP: 1.59560
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 100

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC(C)(C)C

Technology Process of Neopentyl acetate

There total 3 articles about Neopentyl 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:

deuteroacetic acid (758-12-3) + C32H32N(1+)*BF4(1-) (90886-07-0) → 2-methyl-but-2-ene (513-35-9) + Neopentyl acetate (926-41-0) + 3-methylbutan-2-yl acetate (5343-96-4) + tert-amyl acetate (625-16-1)

Guidance literature:

at 150 ℃; Yield given. Yields of byproduct given;

DOI:10.1021/ja00331a030

Reference yield:

tetradeuterioacetic acid (1186-52-3) + C32H32N(1+)*BF4(1-) (90886-07-0) → 2-methyl-but-2-ene (513-35-9) + Neopentyl acetate (926-41-0) + 3-methylbutan-2-yl acetate (5343-96-4) + tert-amyl acetate (625-16-1)

Guidance literature:

at 150 ℃; Yield given. Yields of byproduct given;

DOI:10.1021/ja00331a030

Reference yield:

acetic acid (64-19-7,77671-22-8) + C32H32N(1+)*BF4(1-) (90886-07-0) → 2-methyl-but-2-ene (513-35-9) + Neopentyl acetate (926-41-0) + 3-methylbutan-2-yl acetate (5343-96-4) + tert-amyl acetate (625-16-1)

Guidance literature:

at 150 ℃; Yield given. Yields of byproduct given;

DOI:10.1021/ja00331a030

upstream raw materials:

deuteroacetic acid

C₃₂H₃₂N⁽¹⁺⁾*BF₄^(1-)

tetradeuterioacetic acid

acetic acid

Downstream raw materials:

2,2-dimethyl-propanol-1

acetic acid

Benzyl acetate

2-methyl-but-2-ene

Refernces