Cas no 95882-33-0 (3-Cyclopentyl-3-oxopropanenitrile)

3-Cyclopentyl-3-oxopropanenitrile is a versatile organic compound featuring a cyclopentyl group attached to a β-ketonitrile moiety. Its structure combines the reactivity of a ketone and a nitrile, making it a valuable intermediate in synthetic chemistry. The cyclopentyl ring enhances lipophilicity, which can be advantageous in pharmaceutical and agrochemical applications. The compound's ketone functionality allows for further derivatization, such as condensation or reduction reactions, while the nitrile group offers potential for hydrolysis or nucleophilic addition. This dual functionality enables its use in the synthesis of heterocycles, fine chemicals, and bioactive molecules. Its stability under standard conditions and compatibility with common organic solvents further contribute to its utility in laboratory and industrial settings.
3-Cyclopentyl-3-oxopropanenitrile structure
95882-33-0 structure
Product Name:3-Cyclopentyl-3-oxopropanenitrile
CAS No:95882-33-0
MF:C8H11NO
MW:137.179042100906
MDL:MFCD04114391
CID:803446
PubChem ID:13592118
Update Time:2025-07-02

3-Cyclopentyl-3-oxopropanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Cyclopentyl-3-oxopropanenitrile
    • 3-Cyclopentyl-3-oxo-propionitrile
    • Cyclopentanepropanenitrile,b-oxo-
    • 3-Cyclopentyl-3-oxopropionitrile
    • β-Oxocyclopentanepropanenitrile (ACI)
    • 95882-33-0
    • DB-080356
    • AKOS009236565
    • FOCJXECLIBAZSA-UHFFFAOYSA-N
    • PB32362
    • CHEMBL4593178
    • SY042272
    • EN300-129015
    • WS-01519
    • MFCD04114391
    • SCHEMBL573499
    • CS-0053864
    • DTXSID50544560
    • 3-cyclopentyl-3-oxo-propanenitrile
    • MDL: MFCD04114391
    • Inchi: 1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2
    • InChI Key: FOCJXECLIBAZSA-UHFFFAOYSA-N
    • SMILES: N#CCC(C1CCCC1)=O

Computed Properties

  • Exact Mass: 137.08400
  • Monoisotopic Mass: 137.084063974g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 171
  • 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
  • XLogP3: 1.4
  • Topological Polar Surface Area: 40.9?2

Experimental Properties

  • Density: 1.056±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 229.5±13.0 oC (760 Torr),
  • Flash Point: 92.6±19.8 oC,
  • Solubility: Slightly soluble (4.4 g/l) (25 o C),
  • PSA: 40.86000
  • LogP: 1.65938

3-Cyclopentyl-3-oxopropanenitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. 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

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

3-Cyclopentyl-3-oxopropanenitrile Pricemore >>

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3-Cyclopentyl-3-oxopropanenitrile Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  reflux; 50 min, reflux; overnight, reflux; reflux → rt
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Production Method 2

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1.2 Reagents: Water ;  cooled
1.3 pH 4 - 5
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Production Method 3

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  -78 °C; 1 h, -78 °C
1.2 -78 °C; 1 h, -78 °C; -78 °C → rt
1.3 Reagents: Hydrochloric acid Solvents: Water
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Production Method 4

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Production Method 5

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: 1,4-Dioxane ;  30 min, rt
1.2 30 min, rt; 16 h, 105 °C; cooled
1.3 Reagents: Hydrochloric acid Solvents: Water ;  acidified
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Production Method 7

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Production Method 8

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  rt → 75 °C; 15 h, 70 °C
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Production Method 9

Reaction Conditions
1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ;  overnight, reflux
1.2 Solvents: Water ;  pH 8
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Production Method 10

Reaction Conditions
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1.2 Reagents: Hydrogen ion Solvents: Water ;  pH 8
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3-Cyclopentyl-3-oxopropanenitrile Raw materials

3-Cyclopentyl-3-oxopropanenitrile Preparation Products

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