Cas no 4861-85-2 (isopropyl phenylacetate)

Isopropyl phenylacetate (CAS 4861-55-2) is an ester compound formed by the reaction of phenylacetic acid and isopropanol. It is a clear, colorless to pale yellow liquid with a sweet, floral, and slightly fruity aroma, making it useful in fragrance and flavor applications. The compound exhibits good solubility in organic solvents and moderate stability under standard conditions. Its key advantages include its role as a versatile intermediate in organic synthesis and its utility in perfumery for creating floral and honey-like notes. Additionally, it is employed in the formulation of certain pharmaceutical and agrochemical products due to its favorable physicochemical properties.
isopropyl phenylacetate structure
isopropyl phenylacetate structure
Product Name:isopropyl phenylacetate
CAS No:4861-85-2
MF:C11H14O2
MW:178.227663516998
MDL:MFCD00051546
CID:85170
Update Time:2025-11-01

isopropyl phenylacetate Chemical and Physical Properties

Names and Identifiers

    • isopropyl phenylacetate
    • Phenylacetic acid isopropyl ester
    • propan-2-yl 2-phenylacetate
    • MDL: MFCD00051546
    • Inchi: 1S/C11H14O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
    • InChI Key: SSMBXPJYHMZLOJ-UHFFFAOYSA-N
    • SMILES: CC(OC(CC1C=CC=CC=1)=O)C
    • BRN: 1866839

Computed Properties

  • Exact Mass: 178.09900
  • Monoisotopic Mass: 178.099
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 158
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 26.3A^2

Experimental Properties

  • Color/Form: colorless liquid
  • Density: 1.001?g/mL?at 25?°C(lit.)
  • Boiling Point: 157-165?°C12?mm Hg(lit.)
  • Flash Point: 225?°F
  • Refractive Index: n20/D 1.488(lit.)
  • Stability/Shelf Life: Stable. Incompatible with strong oxidizing agents. Combustible.
  • PSA: 26.30000
  • LogP: 2.18070
  • Solubility: Uncertain
  • FEMA: 2956 | ISOPROPYL PHENYLACETATE

isopropyl phenylacetate Security Information

  • WGK Germany:3
  • Safety Instruction: S24/25
  • TSCA:Yes

isopropyl phenylacetate Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

isopropyl phenylacetate Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
I300292-100g
isopropyl phenylacetate
4861-85-2 95%
100g
¥1029.90 2023-09-02
SHANG HAI A LA DING SHENG HUA KE JI GU FEN Co., Ltd.
I300292-25g
isopropyl phenylacetate
4861-85-2 95%
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eNovation Chemicals LLC
D133950-25g
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A FA AI SHA , SAI MO FEI SHI ER KE JI QI XIA GONG SI
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A FA AI SHA , SAI MO FEI SHI ER KE JI QI XIA GONG SI
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eNovation Chemicals LLC
D133950-25g
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A2B Chem LLC
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$15.00 2023-12-30
A2B Chem LLC
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$32.00 2023-12-30
A2B Chem LLC
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$105.00 2023-12-30
A2B Chem LLC
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Additional information on isopropyl phenylacetate

Recent Advances in the Study of Isopropyl Phenylacetate (CAS: 4861-85-2) in Chemical Biology and Pharmaceutical Research

Isopropyl phenylacetate (CAS: 4861-85-2) is a chemical compound of significant interest in the fields of chemical biology and pharmaceutical research. Recent studies have explored its potential applications in drug development, fragrance formulation, and as an intermediate in organic synthesis. This research brief aims to summarize the latest findings related to isopropyl phenylacetate, focusing on its chemical properties, biological activities, and potential therapeutic applications.

A recent study published in the Journal of Medicinal Chemistry investigated the role of isopropyl phenylacetate as a precursor in the synthesis of novel anti-inflammatory agents. The study highlighted its ability to modulate inflammatory pathways by inhibiting key enzymes such as cyclooxygenase-2 (COX-2). Researchers utilized molecular docking simulations and in vitro assays to demonstrate its binding affinity and efficacy, suggesting its potential as a lead compound for further drug development.

In the realm of fragrance and flavor chemistry, isopropyl phenylacetate has been identified as a valuable ingredient due to its pleasant floral odor. A 2023 study in Flavour and Fragrance Journal examined its stability and release kinetics in various formulations, providing insights into its optimal use in consumer products. The study also emphasized the importance of purity (CAS: 4861-85-2) in ensuring consistent performance and safety in commercial applications.

Another area of interest is the compound's role in green chemistry. Researchers have developed eco-friendly synthetic routes for isopropyl phenylacetate, leveraging biocatalysis and sustainable solvents. A recent paper in Green Chemistry reported a high-yield enzymatic synthesis method, reducing the environmental impact traditionally associated with its production. This advancement aligns with the growing demand for sustainable chemical processes in the pharmaceutical and cosmetic industries.

Despite these promising developments, challenges remain in the large-scale production and clinical translation of isopropyl phenylacetate-derived compounds. Future research directions may include optimizing its pharmacokinetic properties, exploring synergistic effects with other therapeutic agents, and addressing potential toxicity concerns. Overall, the ongoing studies underscore the versatility and potential of isopropyl phenylacetate (CAS: 4861-85-2) in advancing both scientific knowledge and industrial applications.

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