3-Phenylpropyl isobutyrate

Base Information

• Chemical Name: 3-Phenylpropyl isobutyrate
• CAS No.: 103-58-2
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2915900090
• European Community (EC) Number: 203-125-0
• NSC Number: 404455,6039
• UNII: Y9O48YFN18
• DSSTox Substance ID: DTXSID7059276
• Nikkaji Number: J36.972A
• Wikidata: Q27294406
• Metabolomics Workbench ID: 46570
• Mol file: 103-58-2.mol

Synonyms:3-phenylpropyl isobutyrate

Chemical Property of 3-Phenylpropyl isobutyrate

Chemical Property:

• Appearance/Colour: Colourless liquid, fruity-balsamic sweet odour
• Vapor Pressure: 0.00193mmHg at 25°C
• Melting Point: -60 °C
• Refractive Index: n20/D 1.486(lit.)
• Boiling Point: 291.6 °C at 760 mmHg
• Flash Point: 114.5 °C
• PSA: 26.30000
• Density: 0.979 g/mL at 25 °C(lit.)
• LogP: 2.81840
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 181

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Phenylpropyl Isobutyrate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C(=O)OCCCC1=CC=CC=C1

Technology Process of 3-Phenylpropyl isobutyrate

There total 7 articles about 3-Phenylpropyl isobutyrate 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: 99.0%

trimethylsilyl isobutyrate (16883-61-7) + trimethyl(3-phenylpropoxy)silane (14629-60-8) → 3-phenyl-1-propyl 2-methylpropanoate (103-58-2)

Guidance literature:

With tin(II) trifluoromethanesulfonate; 4-(trifluoromethyl)benzoic anhydride; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1246/bcsj.66.1516

Reference yield: 96.0%

3-Phenyl-1-propanol (122-97-4) + 2-Methylpropionic anhydride (97-72-3) → 3-phenyl-1-propyl 2-methylpropanoate (103-58-2)

Guidance literature:

With 2-N,N-dimethylaminopyridinium saccharinate; In neat (no solvent); at 25 ℃; for 7h; Reagent/catalyst;

DOI:10.1016/j.tet.2016.04.073

Reference yield: 96.0%

isopropylmagnesium chloride (1068-55-9) + 1-(3-phenylpropoxycarbonyl)-1H-imidazole (170895-01-9) → 3-phenyl-1-propyl 2-methylpropanoate (103-58-2)

Guidance literature:

In tetrahydrofuran; at 0 - 23 ℃; for 14h;

DOI:10.1021/jo060562m

upstream raw materials:

trimethylsilyl isobutyrate

trimethyl(3-phenylpropoxy)silane

3-Phenyl-1-propanol

isobutyric Acid

Downstream raw materials:

3-Phenyl-1-propanol

3-phenylpropanol triethylsilyl ether

(3-isobutoxypropyl)benzene