2-Butyl-2-cyclopenten-1-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    5561-05-7

    Molecular formula
    C9H14O

    SMILES
    CCCCC1=CCCC1=O

  • Odor profile

    Fragrance
    Fruity 78.99%
    Floral 74.57%
    Herbal 69.6%
    Jasmin 69.15%
    Woody 56.69%
    Spicy 50.19%
    Mint 44.59%
    Fresh 43.09%
    Sweet 39.31%
    Celery 38.2%

     

    Flavor
    Herbal 72.56%
    Fresh 40.61%
    Spicy 40.53%
    Spice 39.05%
    Woody 36.85%
    Celery 35.99%
    Minty 33.07%
    Jasmin 30.27%
    Fatty 27.35%
    Oily 24.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.13 (weak base)

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 79.91 ˚C est.

  • Synonyms

    • 2-butyl-2-cyclopentenone
    • 5561-05-7
    • 2-butyl-2-cyclopenten-1-one
    • 2-butylcyclopent-2-en-1-one
    • 2-butylcyclopent-2-enone
    • 2-N-BUTYLCYCLOPENTENONE
    • SCHEMBL1150883
    • 2-butyl-cyclopent-2-en-1-one
    • 2-butyl cyclopent-2-en-1 -one
    • DTXSID70432157
    • LQANWSYLRLMKDX-UHFFFAOYSA-N
    • AKOS037645184
    • AS-58112
    • G83074
    • Q63409500

  • Applications

    2-Butyl-2-cyclopenten-1-one (CAS 5561-05-7) is used mainly in R&D as a versatile synthetic intermediate bearing an alpha,beta-unsaturated cyclopentenone scaffold that enables Michael additions, selective hydrogenation/reduction, epoxidation, and ring transformations; accordingly it helps assemble cyclopentanoid architectures, elaborate/modify the butyl side chain, and introduce functionality for the preparation of pharmaceutical and agrochemical precursors and specialty fine chemicals, and it is also explored as a building block in materials/polymer chemistry, as a reference compound for analytical method development, and as an activated electrophilic motif in medicinal chemistry to generate derivative libraries for bioactivity screening.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1760.38
    methanol 1250.3
    isopropanol 1724.94
    water 1.35
    ethyl acetate 1462.17
    n-propanol 1442.89
    acetone 1948.09
    n-butanol 1427.19
    acetonitrile 2279.5
    DMF 1878.88
    toluene 1046.57
    isobutanol 1232.74
    1,4-dioxane 1908.78
    methyl acetate 1409.89
    THF 1856.76
    2-butanone 1702.75
    n-pentanol 941.71
    sec-butanol 1490.71
    n-hexane 287.81
    ethylene glycol 202.92
    NMP 1328.6
    cyclohexane 463.6
    DMSO 1463.76
    n-butyl acetate 1692.84
    n-octanol 774.63
    chloroform 5713.33
    n-propyl acetate 984.08
    acetic acid 1135.96
    dichloromethane 5000.52
    cyclohexanone 2161.29
    propylene glycol 350.56
    isopropyl acetate 868.01
    DMAc 1222.17
    2-ethoxyethanol 791.52
    isopentanol 1212.82
    n-heptane 242.08
    ethyl formate 1141.03
    1,2-dichloroethane 2363.27
    n-hexanol 1300.34
    2-methoxyethanol 1125.98
    isobutyl acetate 611.63
    tetrachloromethane 925.7
    n-pentyl acetate 918.36
    transcutol 3054.93
    n-heptanol 656.28
    ethylbenzene 636.29
    MIBK 754.57
    2-propoxyethanol 1229.49
    tert-butanol 1639.4
    MTBE 1268.07
    2-butoxyethanol 856.7
    propionic acid 1091.37
    o-xylene 596.43
    formic acid 226.38
    diethyl ether 1248.05
    m-xylene 632.31
    p-xylene 777.55
    chlorobenzene 1561.54
    dimethyl carbonate 365.01
    n-octane 112.14
    formamide 452.46
    cyclopentanone 1933.12
    2-pentanone 1352.31
    anisole 1014.62
    cyclopentyl methyl ether 969.65
    gamma-butyrolactone 1957.21
    1-methoxy-2-propanol 950.52
    pyridine 2475.92
    3-pentanone 889.07
    furfural 1744.04
    n-dodecane 101.92
    diethylene glycol 644.37
    diisopropyl ether 414.25
    tert-amyl alcohol 1269.84
    acetylacetone 1129.02
    n-hexadecane 117.06
    acetophenone 897.67
    methyl propionate 920.02
    isopentyl acetate 1372.77
    trichloroethylene 4570.77
    n-nonanol 614.06
    cyclohexanol 1239.44
    benzyl alcohol 816.69
    2-ethylhexanol 832.71
    isooctanol 525.72
    dipropyl ether 762.68
    1,2-dichlorobenzene 1283.66
    ethyl lactate 345.0
    propylene carbonate 1358.21
    n-methylformamide 1009.79
    2-pentanol 1024.62
    n-pentane 277.08
    1-propoxy-2-propanol 1034.25
    1-methoxy-2-propyl acetate 895.02
    2-(2-methoxypropoxy) propanol 715.9
    mesitylene 410.57
    ε-caprolactone 1763.93
    p-cymene 427.5
    epichlorohydrin 2147.89
    1,1,1-trichloroethane 2686.84
    2-aminoethanol 525.19
    morpholine-4-carbaldehyde 1410.78
    sulfolane 1692.48
    2,2,4-trimethylpentane 135.23
    2-methyltetrahydrofuran 1728.99
    n-hexyl acetate 1307.24
    isooctane 133.02
    2-(2-butoxyethoxy)ethanol 994.13
    sec-butyl acetate 627.69
    tert-butyl acetate 778.19
    decalin 198.54
    glycerin 364.21
    diglyme 1690.37
    acrylic acid 827.65
    isopropyl myristate 464.54
    n-butyric acid 1686.27
    acetyl acetate 787.73
    di(2-ethylhexyl) phthalate 389.96
    ethyl propionate 740.17
    nitromethane 1783.07
    1,2-diethoxyethane 1226.84
    benzonitrile 1790.32
    trioctyl phosphate 287.35
    1-bromopropane 1887.07
    gamma-valerolactone 1944.37
    n-decanol 431.43
    triethyl phosphate 350.96
    4-methyl-2-pentanol 560.71
    propionitrile 1771.19
    vinylene carbonate 1349.3
    1,1,2-trichlorotrifluoroethane 1227.26
    DMS 687.03
    cumene 413.25
    2-octanol 529.02
    2-hexanone 1050.04
    octyl acetate 575.25
    limonene 621.03
    1,2-dimethoxyethane 1528.24
    ethyl orthosilicate 343.64
    tributyl phosphate 374.59
    diacetone alcohol 755.7
    N,N-dimethylaniline 619.99
    acrylonitrile 1980.05
    aniline 1115.48
    1,3-propanediol 796.29
    bromobenzene 1824.25
    dibromomethane 3635.61
    1,1,2,2-tetrachloroethane 3170.8
    2-methyl-cyclohexyl acetate 638.78
    tetrabutyl urea 477.21
    diisobutyl methanol 449.74
    2-phenylethanol 858.97
    styrene 875.5
    dioctyl adipate 592.77
    dimethyl sulfate 489.12
    ethyl butyrate 989.87
    methyl lactate 370.16
    butyl lactate 591.13
    diethyl carbonate 649.44
    propanediol butyl ether 798.73
    triethyl orthoformate 572.79
    p-tert-butyltoluene 382.94
    methyl 4-tert-butylbenzoate 690.05
    morpholine 2159.93
    tert-butylamine 1305.76
    n-dodecanol 324.52
    dimethoxymethane 870.78
    ethylene carbonate 1150.42
    cyrene 504.33
    2-ethoxyethyl acetate 959.81
    2-ethylhexyl acetate 1008.28
    1,2,4-trichlorobenzene 1407.04
    4-methylpyridine 2454.32
    dibutyl ether 867.27
    2,6-dimethyl-4-heptanol 449.74
    DEF 1282.86
    dimethyl isosorbide 990.66
    tetrachloroethylene 2010.96
    eugenol 684.87
    triacetin 864.07
    span 80 695.96
    1,4-butanediol 357.8
    1,1-dichloroethane 3259.24
    2-methyl-1-pentanol 882.19
    methyl formate 710.42
    2-methyl-1-butanol 1111.24
    n-decane 166.52
    butyronitrile 2135.74
    3,7-dimethyl-1-octanol 678.01
    1-chlorooctane 594.44
    1-chlorotetradecane 234.44
    n-nonane 170.47
    undecane 126.87
    tert-butylcyclohexane 191.57
    cyclooctane 138.92
    cyclopentanol 1182.71
    tetrahydropyran 2042.35
    tert-amyl methyl ether 766.03
    2,5,8-trioxanonane 1053.86
    1-hexene 899.98
    2-isopropoxyethanol 654.31
    2,2,2-trifluoroethanol 320.19
    methyl butyrate 1165.92

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Santolina chamaecyparisus (France) 2 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.01%