Isobutyl phenylacetate

Base Information

• Chemical Name: Isobutyl phenylacetate
• CAS No.: 102-13-6
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• Hs Code.: 29163990
• European Community (EC) Number: 203-007-9
• NSC Number: 6602
• UNII: 2QK898564G
• DSSTox Substance ID: DTXSID6051512
• Nikkaji Number: J1.180K
• Wikidata: Q27255482
• Metabolomics Workbench ID: 46802
• Mol file: 102-13-6.mol

Synonyms:Isobutyl phenylacetate;102-13-6;Isobutyl 2-phenylacetate;2-Methylpropyl phenylacetate;BENZENEACETIC ACID, 2-METHYLPROPYL ESTER;Phenylacetic Acid Isobutyl Ester;2-methylpropyl 2-phenylacetate;Isobutyl phenylethanoate;Phenylacetic acid, isobutyl ester;Acetic acid, phenyl-, isobutyl ester;Isobutyl alpha-toluate;2-Methylpropyl benzeneacetate;FEMA No. 2210;Iphaneine;Isobutyl .alpha.-toluate;NSC 6602;CCRIS 7324;EINECS 203-007-9;AI3-01969;UNII-2QK898564G;NSC-6602;2QK898564G;isobutyl phenyl acetate;Phenylacetic acid, 2-methylpropyl ester;Acetic acid, phenyl-, isobutyl ester (6CI,8CI);Eglantine;Phenysol;isobutylphenylacetat;Iso-Butyl Phenylacetate;Phenylacetic acid isobutyl;SCHEMBL769363;2-Methyl propyl phenyl acetate;DTXSID6051512;FEMA 2210;NSC6602;CHEBI:179899;ISOBUTYL PHENYLACETATE [FCC];ISOBUTYL PHENYLACETATE [FHFI];MFCD00026482;AKOS015899655;phenylacetic acid 2-methylpropyl ester;DS-6363;LS-2854;Isobutyl phenylacetate, >=98%, FCC, FG;FT-0631546;P0124;D91903;A896892;W-108883;Q27255482

Chemical Property of Isobutyl phenylacetate

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 0.0152mmHg at 25°C
• Refractive Index: n20/D 1.487(lit.)
• Boiling Point: 247 °C at 760 mmHg
• Flash Point: 100.7 °C
• PSA: 26.30000
• Density: 1 g/cm³
• LogP: 2.42830
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

Isobutyl Phenylacetate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)CC1=CC=CC=C1
• Description: Isobutyl phenylacetate has a sweet, musk-like fragrance and a sweet, honey-like flavor. Prepared via esterification of phenylacetic acid with isobutyl alcohol.
• Uses: Flavoring agent, perfumes.

Technology Process of Isobutyl phenylacetate

There total 11 articles about Isobutyl phenylacetate 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: 72.0%

2-methyl-propan-1-ol (78-83-1) + carbon monoxide (201230-82-2) + toluene (108-88-3,15644-74-3,16713-13-6) → 2-methylpropyl phenylacetate (102-13-6)

Guidance literature:

With di-tert-butyl peroxide; dichloro[4,5-bis(diphenylphosphino)-9,9’-dimethylxanthene]palladium(II); at 120 ℃; for 16h; under 7600.51 Torr;

Reference yield: 72.0%

2-methyl-propan-1-ol (78-83-1) + benzeneacetic acid methyl ester (101-41-7) → 2-methylpropyl phenylacetate (102-13-6)

Guidance literature:

With bromobenzene; palladium 10% on activated carbon; In ethanol; at 55 - 60 ℃; for 4h; under 3750.38 - 4500.45 Torr; Autoclave;

DOI:10.1016/j.tetlet.2013.08.009

Reference yield: 64.0%

phenylacetic acid (103-82-2) + 2-methyl-propan-1-ol (78-83-1) → 2-methylpropyl phenylacetate (102-13-6)

Guidance literature:

With bromobenzene; In methanol; at 55 - 60 ℃; for 4h; under 3750.38 - 4500.45 Torr;

DOI:10.1016/j.tetlet.2013.08.009

upstream raw materials:

phenylacetic acid

2-methyl-propan-1-ol

carbon monoxide

benzyl bromide

Downstream raw materials:

(4-nitro-phenyl)-acetic acid isobutyl ester

phenylacetic acid

Refernces

• 1、 Thurow, Samuel,Fernandes, Alessandra A. G.,Quevedo-Acosta, Yovanny,De Oliveira, Matheus F.,De Oliveira, Marcelo G.,Jurberg, Igor D.. "Preparation of Organic Nitrates from Aryldiazoacetates and Fe(NO3)3·9H2O". . p. 6909 - 6913. Retrieved 2019/09/12.
• 2、 Aavula, Sanjeev Kumar,Chikkulapalli, Anil,Hanumanthappa,Jyothi, Indira,Vinod Kumar,Manjunatha, Sulur G.. "Palladium on carbon-bromobenzene mediated esterification and transesterification". . p. 5690 - 5694. Retrieved 2013/09/24.