Isopropyl phenylacetate

Base Information

• Chemical Name: Isopropyl phenylacetate
• CAS No.: 4861-85-2
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 225-468-5
• UNII: A8L7NAJ0YO
• DSSTox Substance ID: DTXSID1025483
• Nikkaji Number: J260.915K
• Wikidata: Q27273777
• Metabolomics Workbench ID: 49035
• ChEMBL ID: CHEMBL1449867
• Mol file: 4861-85-2.mol

Synonyms:Isopropyl phenylacetate;4861-85-2;Isopropyl 2-phenylacetate;propan-2-yl 2-phenylacetate;Benzeneacetic acid, 1-methylethyl ester;Isopropyl alpha-toluate;1-Methylethyl benzeneacetate;FEMA No. 2956;Acetic acid, phenyl-, isopropyl ester;EINECS 225-468-5;UNII-A8L7NAJ0YO;A8L7NAJ0YO;Benzeneacetic acid 1-methylethyl ester;DTXSID1025483;Phenylacetic acid, isopropyl ester;ISOPROPYLPHENYLACETATE;MLS002415736;SCHEMBL873430;ISOPROPYL BENZENEACETATE;(1-methylethyl) benzeneacetate;DTXCID905483;CHEMBL1449867;FEMA 2956;Isopropyl phenylacetate, >=99%;CHEBI:173835;HMS3039H13;Phenyl-acetic acid isopropyl ester;Tox21_201145;MFCD00051546;ISOPROPYL PHENYLACETATE [FHFI];AKOS008947830;LS-1294;NCGC00091893-01;NCGC00091893-02;NCGC00258697-01;AS-75472;SMR001370904;CAS-4861-85-2;CS-0452831;FT-0627480;F87460;Q27273777

Chemical Property of Isopropyl phenylacetate

Chemical Property:

• Appearance/Colour: colourless to pale yellow liquid
• Vapor Pressure: 0.0441mmHg at 25°C
• Melting Point: 25-27 °C
• Refractive Index: n20/D 1.488(lit.)
• Boiling Point: 237.7 °C at 760 mmHg
• Flash Point: 97.5 °C
• PSA: 26.30000
• Density: 1.014 g/cm³
• LogP: 2.18070
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl phenylacetate ≥99% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)CC1=CC=CC=C1
• Description: Isopropyl phenylacetate has a fragrant, rose-like scent and a sweet, honey-like flavor with a wine undertone.

Technology Process of Isopropyl phenylacetate

There total 37 articles about Isopropyl 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: 99.0%

phenylacetic acid (103-82-2) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl phenylacetate (4861-85-2)

Guidance literature:

With Bromotrichloromethane; at 20 ℃; for 8h; UV-irradiation;

DOI:10.1016/j.tetlet.2004.04.155

Reference yield: 99.0%

isopropyl alcohol (67-63-0,8013-70-5) + benzeneacetic acid methyl ester (101-41-7) → isopropyl phenylacetate (4861-85-2)

Guidance literature:

With tert-butylamine; lithium bromide; for 33h; Heating;

DOI:10.1016/j.tetlet.2007.12.013

Reference yield: 90.0%

phenylacetic acid (103-82-2) + isopropyl alcohol (67-63-0,8013-70-5) → 2-hydroxypyridin (142-08-5) + isopropyl phenylacetate (4861-85-2)

Guidance literature:

With 2,2'-dipyridyl carbonate; dmap; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1016/S0040-4039(01)91265-1

upstream raw materials:

phenylacetic acid

isopropyl alcohol

C₁₀H₁₅N₃

carbon monoxide

Downstream raw materials:

Isopropyl-α-phenyl-α-isopropylacetat

benzeneacetic acid methyl ester

isopropyl (2S,3R)-3-hydroxy-2-phenylhexanoate