4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone

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  • Identifiers

    CAS number
    87-45-6

    Molecular formula
    C13H20O

    SMILES
    CC1=C(C(CC1)C(=C)C)CCC(=O)C

  • Odor profile

    Fragrance
    Woody 80.89%
    Floral 80.32%
    Fruity 54.86%
    Sweet 52.75%
    Orris 52.67%
    Violet 50.1%
    Powdery 47.62%
    Waxy 44.38%
    Dry 42.2%
    Rose 40.86%

     

    Flavor
    Floral 57.68%
    Woody 53.64%
    Herbal 38.37%
    Spicy 32.52%
    Fresh 30.66%
    Minty 28.03%
    Orris 27.95%
    Wood 27.72%
    Fruity 25.21%
    Spice 23.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.97 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 98.94 ˚C est.

  • Synonyms

    • Pentione
    • 87-45-6
    • 4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone
    • UNII-85QS707NSO
    • 85QS707NSO
    • 4-(2-Methyl-5-isopropenyl-1-cyclopenten-1-yl)-2-butanone
    • 4-(2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl)butan-2-one
    • 4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone [MI]
    • 2-Butanone, 4-(2-methyl-5-(1-methylethenyl)-1-cyclopenten-1-yl)-
    • 2-Butanone, 4-[2-methyl-5-(1-methylethenyl)-1-cyclopenten-1-yl]-
    • 4-[2-methyl-5-(prop-1-en-2-yl)cyclopent-1-en-1-yl]butan-2-one
    • SCHEMBL2858044
    • DTXSID30396266
    • DTXSID60871571
    • DMGPXLFAXQJGKK-UHFFFAOYSA-N
    • AAA08745
    • STK004098
    • AKOS005375024
    • Q27269661
    • 3-isopropenyl-1-methyl-2-(3-oxobutyl)-cyclopent-1-ene

  • Applications

    4-(5-Isopropenyl-2-methyl-1-cyclopenten-1-yl)-2-butanone (CAS 87-45-6) is typically used as an aroma-related intermediate; in perfumery and fragrance applications it can serve as a scent component or precursor for more complex aroma molecules. It may be used in cosmetics and personal care products and in household cleaners as a fragrance ingredient or fixative, contributing to odor profiles and longevity. In industrial manufacturing, it can function as a synthetic intermediate for aroma chemistry, enabling downstream production of fragrance compounds and specialty chemicals. It may also find use in coatings and inks as a fragrance additive, and in adhesives where odor contribution is desired. Additionally, it can serve as an intermediate in pharmaceutical synthesis under appropriate regulatory and safety controls. The specific use depends on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5407.55
    methanol 5254.04
    isopropanol 5206.57
    water 2.57
    ethyl acetate 5196.69
    n-propanol 4845.2
    acetone 5894.52
    n-butanol 4270.13
    acetonitrile 5102.27
    DMF 4531.82
    toluene 2678.05
    isobutanol 3427.27
    1,4-dioxane 7302.08
    methyl acetate 4222.35
    THF 7754.23
    2-butanone 4960.84
    n-pentanol 2130.41
    sec-butanol 3831.43
    n-hexane 432.81
    ethylene glycol 574.11
    NMP 2880.15
    cyclohexane 616.83
    DMSO 2832.44
    n-butyl acetate 2403.73
    n-octanol 635.45
    chloroform 9886.66
    n-propyl acetate 1990.63
    acetic acid 2219.0
    dichloromethane 7416.35
    cyclohexanone 4910.75
    propylene glycol 1171.03
    isopropyl acetate 3297.01
    DMAc 3184.35
    2-ethoxyethanol 2287.5
    isopentanol 3525.04
    n-heptane 128.42
    ethyl formate 2225.64
    1,2-dichloroethane 4472.63
    n-hexanol 2355.59
    2-methoxyethanol 4404.46
    isobutyl acetate 1261.84
    tetrachloromethane 1655.57
    n-pentyl acetate 1184.75
    transcutol 7220.81
    n-heptanol 717.52
    ethylbenzene 1067.29
    MIBK 2180.0
    2-propoxyethanol 3191.84
    tert-butanol 5177.15
    MTBE 5974.76
    2-butoxyethanol 1309.13
    propionic acid 2460.45
    o-xylene 1223.4
    formic acid 677.6
    diethyl ether 5952.08
    m-xylene 1441.79
    p-xylene 1254.83
    chlorobenzene 2675.27
    dimethyl carbonate 1140.35
    n-octane 45.36
    formamide 1204.97
    cyclopentanone 4627.21
    2-pentanone 3953.0
    anisole 2211.31
    cyclopentyl methyl ether 3583.04
    gamma-butyrolactone 4725.14
    1-methoxy-2-propanol 3670.1
    pyridine 4746.39
    3-pentanone 2861.96
    furfural 3362.04
    n-dodecane 30.1
    diethylene glycol 1675.37
    diisopropyl ether 1300.91
    tert-amyl alcohol 3377.85
    acetylacetone 3398.77
    n-hexadecane 36.56
    acetophenone 1476.72
    methyl propionate 3108.25
    isopentyl acetate 2035.2
    trichloroethylene 7659.95
    n-nonanol 528.44
    cyclohexanol 3161.94
    benzyl alcohol 1529.16
    2-ethylhexanol 992.43
    isooctanol 571.97
    dipropyl ether 1356.83
    1,2-dichlorobenzene 1866.37
    ethyl lactate 662.86
    propylene carbonate 2399.33
    n-methylformamide 2650.98
    2-pentanol 2882.67
    n-pentane 390.51
    1-propoxy-2-propanol 1958.55
    1-methoxy-2-propyl acetate 2191.63
    2-(2-methoxypropoxy) propanol 1099.24
    mesitylene 756.4
    ε-caprolactone 3993.41
    p-cymene 415.93
    epichlorohydrin 6102.36
    1,1,1-trichloroethane 5451.27
    2-aminoethanol 1604.32
    morpholine-4-carbaldehyde 3680.52
    sulfolane 3189.58
    2,2,4-trimethylpentane 182.61
    2-methyltetrahydrofuran 6408.33
    n-hexyl acetate 1770.61
    isooctane 153.47
    2-(2-butoxyethoxy)ethanol 1814.28
    sec-butyl acetate 1550.3
    tert-butyl acetate 2793.7
    decalin 240.82
    glycerin 1125.12
    diglyme 3432.34
    acrylic acid 1549.68
    isopropyl myristate 483.21
    n-butyric acid 3774.93
    acetyl acetate 2246.13
    di(2-ethylhexyl) phthalate 429.94
    ethyl propionate 1791.67
    nitromethane 4041.37
    1,2-diethoxyethane 2704.04
    benzonitrile 2175.78
    trioctyl phosphate 287.19
    1-bromopropane 3415.42
    gamma-valerolactone 5540.63
    n-decanol 344.73
    triethyl phosphate 447.56
    4-methyl-2-pentanol 1292.14
    propionitrile 4013.58
    vinylene carbonate 2120.77
    1,1,2-trichlorotrifluoroethane 2830.01
    DMS 1313.9
    cumene 647.56
    2-octanol 488.72
    2-hexanone 2136.39
    octyl acetate 603.3
    limonene 647.11
    1,2-dimethoxyethane 4118.82
    ethyl orthosilicate 466.14
    tributyl phosphate 420.26
    diacetone alcohol 2261.31
    N,N-dimethylaniline 1161.64
    acrylonitrile 3544.72
    aniline 3102.19
    1,3-propanediol 2379.34
    bromobenzene 2750.32
    dibromomethane 5055.68
    1,1,2,2-tetrachloroethane 6082.64
    2-methyl-cyclohexyl acetate 879.87
    tetrabutyl urea 473.45
    diisobutyl methanol 510.28
    2-phenylethanol 1388.26
    styrene 1418.28
    dioctyl adipate 620.54
    dimethyl sulfate 1234.77
    ethyl butyrate 1344.53
    methyl lactate 1055.06
    butyl lactate 834.28
    diethyl carbonate 800.46
    propanediol butyl ether 1207.22
    triethyl orthoformate 831.99
    p-tert-butyltoluene 420.43
    methyl 4-tert-butylbenzoate 991.84
    morpholine 8637.72
    tert-butylamine 3456.12
    n-dodecanol 234.73
    dimethoxymethane 3434.11
    ethylene carbonate 2014.46
    cyrene 842.67
    2-ethoxyethyl acetate 1677.39
    2-ethylhexyl acetate 1459.07
    1,2,4-trichlorobenzene 2236.8
    4-methylpyridine 5400.77
    dibutyl ether 1099.47
    2,6-dimethyl-4-heptanol 510.28
    DEF 3456.14
    dimethyl isosorbide 1698.1
    tetrachloroethylene 3687.52
    eugenol 912.39
    triacetin 1239.81
    span 80 924.9
    1,4-butanediol 707.67
    1,1-dichloroethane 6471.05
    2-methyl-1-pentanol 1894.6
    methyl formate 1752.74
    2-methyl-1-butanol 3182.04
    n-decane 64.03
    butyronitrile 3866.09
    3,7-dimethyl-1-octanol 756.72
    1-chlorooctane 420.39
    1-chlorotetradecane 124.49
    n-nonane 64.55
    undecane 41.69
    tert-butylcyclohexane 245.17
    cyclooctane 160.86
    cyclopentanol 2810.17
    tetrahydropyran 7442.26
    tert-amyl methyl ether 2809.31
    2,5,8-trioxanonane 1776.78
    1-hexene 1661.44
    2-isopropoxyethanol 1584.13
    2,2,2-trifluoroethanol 801.6
    methyl butyrate 2280.75

    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