Cas no 110086-93-6 (4-Acetoxy-4-methyl-1-pentanal)

4-Acetoxy-4-methyl-1-pentanal structure
4-Acetoxy-4-methyl-1-pentanal structure
Product Name:4-Acetoxy-4-methyl-1-pentanal
CAS No:110086-93-6
MF:C8H14O3
MW:158.194962978363
MDL:MFCD06658283
CID:128693
PubChem ID:53404260
Update Time:2025-07-21

4-Acetoxy-4-methyl-1-pentanal Chemical and Physical Properties

Names and Identifiers

    • Pentanal,4-(acetyloxy)-4-methyl-
    • (2-methyl-5-oxopentan-2-yl) acetate
    • 4-(acetyloxy)-4-methylPentanal
    • (2-methyl-5-oxidanylidene-pentan-2-yl) ethanoate
    • 2-methyl-5-oxopentan-2-yl acetate
    • acetic acid (2-methyl-5-oxopentan-2-yl) ester
    • Pentanal,4-(acetyloxy)-4-methyl
    • 4-ACETOXY-4-METHYL-1-PENTANAL
    • 3-Piperidineacetic acid, alpha-amino-
    • ACETIC ACID 1,1-DIMETHYL-4-OXO-BUTYL ESTER
    • SCHEMBL12006013
    • 2-Methyl-5-oxopentan-2-ylacetate
    • AKOS006295364
    • SB30645
    • DTXSID00695354
    • AS-30277
    • A802136
    • FT-0710709
    • MFCD06658283
    • 110086-93-6
    • CCVZQYSFWDNPSH-UHFFFAOYSA-N
    • DA-22373
    • 4-Acetoxy-4-methyl-1-pentanal
    • MDL: MFCD06658283
    • Inchi: 1S/C8H14O3/c1-7(10)11-8(2,3)5-4-6-9/h6H,4-5H2,1-3H3
    • InChI Key: CCVZQYSFWDNPSH-UHFFFAOYSA-N
    • SMILES: O(C(C)=O)C(C)(C)CCC=O

Computed Properties

  • Exact Mass: 158.09400
  • Monoisotopic Mass: 158.094
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 5
  • Complexity: 149
  • 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
  • Topological Polar Surface Area: 43.4A^2
  • XLogP3: 0.5

Experimental Properties

  • PSA: 43.37000
  • LogP: 1.30720

4-Acetoxy-4-methyl-1-pentanal Customs Data

  • HS CODE:2915390090
  • Customs Data:

    China Customs Code:

    2915390090

    Overview:

    2915390090. Other acetate esters. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:5.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    2915390090. esters of acetic acid. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:5.5%. General tariff:30.0%

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Additional information on 4-Acetoxy-4-methyl-1-pentanal

Comprehensive Guide to 4-Acetoxy-4-methyl-1-pentanal (CAS No. 110086-93-6): Properties, Applications, and Industry Insights

4-Acetoxy-4-methyl-1-pentanal (CAS No. 110086-93-6) is a specialized organic compound gaining attention in synthetic chemistry and industrial applications. This acetylated aldehyde derivative features a unique molecular structure combining ester and aldehyde functional groups, making it valuable for creating complex flavor compounds, pharmaceutical intermediates, and polymer precursors. Researchers frequently search for "4-Acetoxy-4-methyl-1-pentanal synthesis" and "CAS 110086-93-6 applications," reflecting growing interest in its versatile chemistry.

The compound's molecular formula C8H14O3 and molecular weight 158.19 g/mol position it as a mid-weight building block for fine chemical production. Its dual reactivity allows participation in both nucleophilic addition reactions (via the aldehyde group) and transesterification processes (through the acetoxy moiety). Recent studies highlight its potential in developing sustainable fragrance ingredients, aligning with the global push toward green chemistry and biodegradable materials.

In flavor and fragrance applications, 4-Acetoxy-4-methyl-1-pentanal serves as a precursor for fruity ester compounds. The "acetyl-protected aldehyde" structure enables controlled release of reactive groups during synthesis, a feature valued in creating natural-identical aroma molecules. Manufacturers searching for "CAS 110086-93-6 suppliers" often seek high-purity grades (>98%) suitable for food-grade applications.

The pharmaceutical industry explores this compound for chiral synthesis due to its stereogenic center at the 4-position. Its protected aldehyde functionality makes it useful in multi-step organic synthesis, particularly for terpene-derived therapeutics. Recent patent literature mentions derivatives of 4-methyl-1-pentanal in drug discovery programs, driving academic interest in its structure-activity relationships.

From a material science perspective, the compound's branched carbon skeleton contributes to the development of specialty polymers with enhanced thermal stability. Researchers investigating "bio-based polyaldehydes" have reported its copolymerization potential with other renewable monomers. The acetate protecting group offers synthetic advantages in controlled polymerization techniques.

Analytical characterization of CAS 110086-93-6 typically involves GC-MS, NMR spectroscopy, and HPLC purity analysis. The compound exhibits characteristic carbonyl stretching vibrations at ~1730 cm-1 (ester) and ~1720 cm-1 (aldehyde) in FTIR spectra. These analytical signatures help distinguish it from related methyl pentanal derivatives in complex mixtures.

Storage recommendations for 4-Acetoxy-4-methyl-1-pentanal emphasize anhydrous conditions at 2-8°C to prevent hydrolysis of the acetate group or aldehyde oxidation. Industry best practices suggest nitrogen-blanketed containers for long-term preservation. These handling protocols address common user queries about "stability of acetoxy aldehydes" and "CAS 110086-93-6 storage conditions."

Emerging applications in catalysis research utilize this compound as a ligand precursor for transition metal complexes. Its chelating potential through oxygen donor atoms makes it interesting for designing asymmetric catalysts. Recent publications describe modified versions of 4-methyl-1-pentanal derivatives in enantioselective hydrogenation systems.

The commercial availability of 4-Acetoxy-4-methyl-1-pentanal continues to expand, with suppliers offering both research quantities and bulk industrial scale. Quality specifications often focus on aldehyde content, residual solvents, and isomeric purity – key parameters for users searching "CAS 110086-93-6 technical data sheet." Current market trends show increasing demand from Asia-Pacific specialty chemical manufacturers.

Environmental considerations for this compound include biodegradation studies and ecotoxicity profiling. While not classified as hazardous, proper waste management of acetylated carbonyl compounds follows standard organic chemical disposal protocols. These aspects respond to growing searches about "green alternatives to traditional aldehydes" in various industries.

Future research directions may explore enzymatic transformations of 4-Acetoxy-4-methyl-1-pentanal using biocatalysts, potentially enabling more sustainable production routes. The compound's structural features make it a candidate for click chemistry applications and bioorthogonal reactions – areas generating significant scientific interest as reflected in recent "aldehyde-azide cycloaddition" literature searches.

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