Cas no 1134-87-8 (3-Benzyl-2,4-pentanedione)

3-Benzyl-2,4-pentanedione is a β-diketone compound featuring a benzyl substituent at the 3-position. Its structure lends itself to applications in organic synthesis, particularly as a versatile intermediate for the preparation of heterocycles, metal chelates, and complex ligands. The diketone functionality enables tautomerization, enhancing reactivity in condensation and coordination reactions. The benzyl group provides additional steric and electronic modulation, making it useful in asymmetric synthesis and catalysis. This compound is valued for its stability under standard conditions and solubility in common organic solvents, facilitating handling in laboratory settings. Its balanced reactivity profile makes it suitable for fine chemical and pharmaceutical research applications.
3-Benzyl-2,4-pentanedione structure
3-Benzyl-2,4-pentanedione structure
Product Name:3-Benzyl-2,4-pentanedione
CAS No:1134-87-8
MF:C12H14O2
MW:190.238363742828
MDL:MFCD00544307
CID:180354
PubChem ID:97757
Update Time:2025-06-07

3-Benzyl-2,4-pentanedione Chemical and Physical Properties

Names and Identifiers

    • 3-Benzylpentane-2,4-dione
    • 2,4-Pentandedione, 3-(phenylmethyl)
    • 2,4-Pentanedione,3-(phenylmethyl)-
    • 3-BENZYL-2,4-PENTANEDIONE
    • 3-benzyl-2,4-pentanedione(SALTDATA: FREE)
    • 2,3-benzyl
    • 2,4-Pentanedione,3-benzyl
    • 3-benzyl-acetylacetone
    • 3-benzyl-pentane-2,4-dione
    • benzyl-2,4-pentanedione
    • 1134-87-8
    • 3-(Phenylmethyl)-2,4-pentanedione
    • NSC 35139
    • MFCD00544307
    • 2,4-Pentanedione, 3-benzyl- (8CI)
    • AI3-18949
    • 2, 3-(phenylmethyl)-
    • BS-37035
    • 2, 3-benzyl-
    • 2,4-Pentanedione, 3-(phenylmethyl)-
    • NSC35139
    • 3-Benzyl-2,4-pentanedione, AldrichCPR
    • AKOS004907979
    • NSC-35139
    • SCHEMBL1896075
    • 2,4-Pentanedione, 3-benzyl-
    • WC38C3PH26
    • DTXSID50150403
    • BAA13487
    • 3-Benzyl-2,4-pentanedione
    • MDL： MFCD00544307
    • Inchi： 1S/C12H14O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
    • InChI Key： WAJQTBOWJRUOOO-UHFFFAOYSA-N
    • SMILES： O=C(C)C(C(C)=O)CC1C=CC=CC=1

Computed Properties

  • Exact Mass: 190.09900
  • Monoisotopic Mass: 190.09938
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 4
  • Complexity: 200
  • 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: 5
  • XLogP3: nothing
  • Topological Polar Surface Area: 34.1

Experimental Properties

  • Density: 1.04
  • Boiling Point: 285.3°Cat760mmHg
  • Flash Point: 106.2°C
  • Refractive Index: 1.506
  • PSA: 34.14000
  • LogP: 2.02330
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

3-Benzyl-2,4-pentanedione Security Information

3-Benzyl-2,4-pentanedione Customs Data

  • HS CODE：2914399090
  • Customs Data：

    China Customs Code:

    2914399090

    Overview:

    2914399090. Other aromatic ketones without other oxygen-containing groups. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:5.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acetone declared packaging

    Summary:

    2914399090. other aromatic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

3-Benzyl-2,4-pentanedione Pricemore >>

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abcr
AB219188-1g
3-Benzyl-2,4-pentanedione, 95%; .
 1134-87-8 95%
1g
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