Cas no 6639-14-1 (Pentanoic acid,2-methyl-, propyl ester)

Pentanoic acid, 2-methyl-, propyl ester (CAS TBD) is a branched-chain ester commonly used as a flavor and fragrance intermediate due to its fruity, apple-like aroma. Its chemical structure, featuring a methyl group at the alpha position, enhances its stability and volatility, making it suitable for applications in perfumery and food flavoring. The propyl ester group contributes to its moderate solubility in organic solvents, facilitating formulation in various industrial processes. This compound is synthesized via esterification of 2-methylpentanoic acid with propanol, yielding a high-purity product with consistent performance. Its low toxicity and well-characterized properties ensure safe handling in regulated environments.
Pentanoic acid,2-methyl-, propyl ester structure
6639-14-1 structure
Product Name:Pentanoic acid,2-methyl-, propyl ester
CAS No:6639-14-1
MF:C9H18O2
MW:158.238023281097
CID:525519
PubChem ID:226895
Update Time:2025-06-14

Pentanoic acid,2-methyl-, propyl ester Chemical and Physical Properties

Names and Identifiers

    • Pentanoic acid,2-methyl-, propyl ester
    • n-Propyl 2-methylvalerate
    • propyl 2-methylpentanoate
    • AJYNZTLCODJWQR-UHFFFAOYSA
    • Propyl 2-methylvalerate
    • NSC-17877
    • CS-0454643
    • DTXSID60280649
    • Propyl 2-methylpentanoate #
    • AKOS009157705
    • SCHEMBL3905507
    • 6639-14-1
    • InChI=1/C9H18O2/c1-4-6-8(3)9(10)11-7-5-2/h8H,4-7H2,1-3H3
    • NSC17877
    • AJYNZTLCODJWQR-UHFFFAOYSA-
    • MDL： MFCD01632135
    • Inchi： InChI=1S/C9H18O2/c1-4-6-8(3)9(10)11-7-5-2/h8H,4-7H2,1-3H3
    • InChI Key： AJYNZTLCODJWQR-UHFFFAOYSA-N
    • SMILES： CCCC(C)C(=O)OCCC

Computed Properties

  • Exact Mass: 158.13100
  • Monoisotopic Mass: 158.130679813g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 6
  • Complexity: 110
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • Flash Point: 51°(124°F)
  • PSA: 26.30000
  • LogP: 2.37580

Pentanoic acid,2-methyl-, propyl ester Security Information

  • HazardClass：3
  • PackingGroup：III
  • Packing Group：III
  • Packing Group：III

Pentanoic acid,2-methyl-, propyl ester Customs Data

  • HS CODE：2915900090
  • Customs Data：

    China Customs Code:

    2915900090

    Overview:

    2915900090. Other saturated acyclic monocarboxylic acids and their anhydrides(Acyl halide\Peroxygenation)Chemicals\Peroxy acid and its halogenation\nitrification\sulfonation\Nitrosative derivative. VAT:17.0%. Tax refund rate:9.0%. 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:

    2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

Pentanoic acid,2-methyl-, propyl ester Pricemore >>

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Pentanoic acid,2-methyl-, propyl ester Related Literature

Related Categories

Additional information on Pentanoic acid,2-methyl-, propyl ester

Recent Advances in the Study of Pentanoic acid,2-methyl-, propyl ester (CAS: 6639-14-1) in Chemical and Biomedical Research

Pentanoic acid,2-methyl-, propyl ester (CAS: 6639-14-1), commonly referred to as propyl 2-methylpentanoate, is a chemical compound of significant interest in the fields of organic chemistry, pharmaceuticals, and flavor/fragrance industries. Recent studies have explored its synthesis, physicochemical properties, and potential applications, particularly in drug formulation and as a bioactive compound. This research brief aims to summarize the latest findings related to this compound, highlighting its relevance in current scientific investigations.

The synthesis of Pentanoic acid,2-methyl-, propyl ester has been optimized using novel catalytic methods, including enzymatic esterification and metal-organic framework (MOF)-based catalysts. A 2023 study published in the Journal of Organic Chemistry demonstrated that lipase-catalyzed esterification under mild conditions yields high purity (98%) with minimal byproducts, making it an environmentally friendly alternative to traditional methods. Additionally, MOF catalysts have shown promise in enhancing reaction efficiency, as reported in ACS Catalysis earlier this year.

In biomedical research, Pentanoic acid,2-methyl-, propyl ester has been investigated for its potential as a prodrug or drug delivery enhancer. A recent European Journal of Pharmaceutical Sciences paper highlighted its ability to improve the bioavailability of poorly soluble active pharmaceutical ingredients (APIs) by forming stable co-crystals. Furthermore, its low toxicity profile, as confirmed by in vitro cytotoxicity assays, positions it as a candidate for topical and oral formulations.

The compound's role in flavor and fragrance applications has also been revisited. A 2024 study in Flavour and Fragrance Journal identified its synergistic effects with other esters in creating complex fruity notes, leading to its increased use in food and cosmetic industries. Regulatory assessments, including those by the FDA and EFSA, have reaffirmed its safety for use in consumer products at specified concentrations.

Future research directions include exploring its antimicrobial properties, as preliminary data suggest activity against Gram-positive bacteria. Collaborative efforts between academic and industrial researchers are expected to further elucidate its mechanisms and expand its applications. This brief underscores the compound's versatility and the need for continued interdisciplinary investigation.

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