Sec-butyl 3-methylheptanoate

Base Information

• Chemical Name: Sec-butyl 3-methylheptanoate
• CAS No.: 16253-72-8
• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID80884880
• Nikkaji Number: J24.702B
• Mol file: 16253-72-8.mol

Synonyms:sec-butyl 3-methylheptanoate;butan-2-yl 3-methylheptanoate;16253-72-8;3-Methylheptanoic acid sec-butyl ester;Heptanoic acid, 3-methyl-, sec-butyl ester;Heptanoic acid, 3-methyl-, 1-methylpropyl ester;SCHEMBL11302676;DTXSID80884880;FT-0651719;3-methyl-heptanoic acid 1-methyl-propyl ester

Chemical Property of Sec-butyl 3-methylheptanoate

Chemical Property:

• Vapor Pressure: 0.104mmHg at 25°C
• Refractive Index: 1.427
• Boiling Point: 222 °C at 760 mmHg
• Flash Point: 91.8 °C
• PSA: 26.30000
• Density: 0.867 g/cm³
• LogP: 3.54450
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

SEC-BUTYL-3-METHYLHEPTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)CC(=O)OC(C)CC

Technology Process of Sec-butyl 3-methylheptanoate

There total 4 articles about Sec-butyl 3-methylheptanoate 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:

1-bromo-butane (109-65-9) + crotonic acid sec-butyl ester (10371-45-6) → 3-Methyl-heptansaeure-sec-butylester (16253-72-8)

Guidance literature:

With hydrogenchloride; sodium chloride; iodine; sodium hydrogencarbonate; magnesium; copper(I) chloride; In diethyl ether;

Reference yield:

n-butyl magnesium bromide (693-03-8) → 3-Methyl-heptansaeure-sec-butylester (16253-72-8)

Guidance literature:

With diethyl ether; copper(l) chloride; at 0 ℃;

DOI:10.1021/jo01353a021

Reference yield:

n-butyl magnesium bromide (693-03-8) + sec-butyl crotonate (44917-51-3) → 3-Methyl-heptansaeure-sec-butylester (16253-72-8)

Guidance literature:

With copper(I) chloride;

upstream raw materials:

n-butyl magnesium bromide

sec-butyl crotonate

1-bromo-butane

crotonic acid sec-butyl ester

Downstream raw materials:

Dimethyl-2-oxo-4-methyloctylphosphonat

3-methylheptane-1-ol

Refernces