2-Phenylpropyl isobutyrate

Base Information

• Chemical Name: 2-Phenylpropyl isobutyrate
• CAS No.: 65813-53-8
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2915900090
• European Community (EC) Number: 265-931-9
• UNII: 3H4JM1983E
• DSSTox Substance ID: DTXSID30867183
• Nikkaji Number: J149.942D
• Wikidata: Q27257199
• Metabolomics Workbench ID: 46568
• Mol file: 65813-53-8.mol

Synonyms:2-Phenylpropyl isobutyrate;65813-53-8;2-Phenylpropyl 2-methylpropanoate;Hydratropyl isobutyrate;Hydratropyl 2-methylpropanoate;FEMA No. 2892;Propanoic acid, 2-methyl-, 2-phenylpropyl ester;UNII-3H4JM1983E;beta-Methylphenethyl isobutyrate;3H4JM1983E;EINECS 265-931-9;2-Methyl-2-phenylethyl 2-methylpropanoate;2-Phenylpropylisobutyrate;SCHEMBL1171628;FEMA 2892;LZTCJUAHYXNKRE-UHFFFAOYSA-;DTXSID30867183;2-Phenylpropyl 2-methylpropanoate #;AKOS025295604;.BETA.-METHYLPHENETHYL ISOBUTYRATE;2-PHENYLPROPYL ISOBUTYRATE [FHFI];2-Phenylpropyl isobutyrate, >=97%, FG;2-Methylpropanoic acid 2-phenylpropyl ester;FT-0641033;Q27257199

Chemical Property of 2-Phenylpropyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.00649mmHg at 25°C
• Refractive Index: n20/D 1.485(lit.)
• Boiling Point: 271.3°Cat760mmHg
• Flash Point: 100.8°C
• PSA: 26.30000
• Density: 0.985g/cm³
• LogP: 2.98930
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

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

2-Phenylpropyl isobutyrate ≥97%, FG ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Phenylpropyl isobutyrate

There total 2 articles about 2-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: 90.0%

(RS)-2-phenyl-1-propanol (1123-85-9) + isobutyryl chloride (79-30-1) → 2-phenylpropyl isobutyrate (65813-53-8)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 - 20 ℃; for 24h;

DOI:10.1016/j.tetasy.2017.08.002

Reference yield:

→ 2-phenylpropyl isobutyrate (65813-53-8)

Guidance literature:

CH3-CH(C6H5)-CH2-OH, <(CH3)2CH-CO>2O;

Reference yield:

2-phenylpropyl isobutyrate (65813-53-8) → (S)-2-phenyl-1-propanol (37778-99-7) + (+)-(R)-2-phenylpropanol (1123-85-9,37778-99-7,98103-87-8,19141-40-3) + (R)-2-phenylpropyl isobutyrate

Guidance literature:

With Candida antarctica lipase B, immobilised on ImmoBead 150; water; In aq. phosphate buffer; tert-butyl alcohol; at 30 ℃; for 72h; pH=7; Time; enantioselective reaction; Catalytic behavior; Sealed tube; Enzymatic reaction;

DOI:10.1016/j.tetasy.2017.08.002

upstream raw materials:

(RS)-2-phenyl-1-propanol

isobutyryl chloride

Downstream raw materials:

(S)-2-phenyl-1-propanol

(+)-(R)-2-phenylpropanol

Refernces