3-Methyl-2-(3-methylbutyl)cyclopentanone

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  • Identifiers

    CAS number
    52033-97-3

    Molecular formula
    C11H20O

    SMILES
    CC1CCC(=O)C1CCC(C)C

  • Odor profile

    Fragrance
    Woody 73.32%
    Herbal 70.8%
    Mint 62.27%
    Fresh 54.67%
    Spicy 54.01%
    Camphoreous 44.88%
    Cooling 44.43%
    Green 41.99%
    Fruity 39.79%
    Sweet 36.16%

     

    Flavor
    Herbal 60.59%
    Fresh 44.38%
    Green 43.82%
    Minty 43.34%
    Spice 37.69%
    Woody 36.0%
    Herb 34.15%
    Spicy 31.12%
    Mint 27.2%
    Sweet 25.12%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.56 (weak base)

    Molecular weight
    168.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    230°C

    Flash point

    • 81.49 ˚C est.

  • Synonyms

    • DTXSID101276489
    • 3-Methyl-2-(3-methylbutyl)cyclopentanone
    • 52033-97-3

  • Applications

    3-Methyl-2-(3-methylbutyl)cyclopentanone, CAS 52033-97-3, is primarily used as an aroma material in the fragrance industry and in personal care products; it may be employed as a flavor/aroma ingredient in food and flavor formulations within appropriate safety limits; it serves as an important synthetic intermediate for other fragrance compounds used in cosmetics, cleaning and household products; it is also used as an odorant additive for coatings/inks and cleaning formulations to contribute fragrance; and it is evaluated for industrial fragrance chemistry as a precursor in the synthesis of additional aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2146.16
    methanol 1491.79
    isopropanol 2200.28
    water 1.71
    ethyl acetate 1568.69
    n-propanol 1613.25
    acetone 1882.43
    n-butanol 1625.49
    acetonitrile 2246.64
    DMF 1122.28
    toluene 883.3
    isobutanol 1316.1
    1,4-dioxane 2562.36
    methyl acetate 1255.05
    THF 3260.72
    2-butanone 1474.87
    n-pentanol 921.02
    sec-butanol 1354.98
    n-hexane 287.51
    ethylene glycol 165.01
    NMP 937.48
    cyclohexane 577.45
    DMSO 884.68
    n-butyl acetate 1721.18
    n-octanol 612.18
    chloroform 5295.01
    n-propyl acetate 1011.28
    acetic acid 1317.79
    dichloromethane 3809.31
    cyclohexanone 2112.9
    propylene glycol 366.47
    isopropyl acetate 1027.53
    DMAc 730.94
    2-ethoxyethanol 760.49
    isopentanol 1368.48
    n-heptane 250.43
    ethyl formate 1190.77
    1,2-dichloroethane 1695.34
    n-hexanol 1429.46
    2-methoxyethanol 1340.97
    isobutyl acetate 689.11
    tetrachloromethane 880.51
    n-pentyl acetate 808.47
    transcutol 2641.65
    n-heptanol 597.37
    ethylbenzene 513.8
    MIBK 787.28
    2-propoxyethanol 1393.39
    tert-butanol 1894.75
    MTBE 1458.44
    2-butoxyethanol 846.82
    propionic acid 1006.34
    o-xylene 489.48
    formic acid 261.87
    diethyl ether 1438.76
    m-xylene 556.25
    p-xylene 740.53
    chlorobenzene 1282.33
    dimethyl carbonate 255.91
    n-octane 91.75
    formamide 419.25
    cyclopentanone 1979.6
    2-pentanone 1271.97
    anisole 794.43
    cyclopentyl methyl ether 1152.57
    gamma-butyrolactone 1997.62
    1-methoxy-2-propanol 1153.99
    pyridine 2259.66
    3-pentanone 686.78
    furfural 1724.95
    n-dodecane 72.7
    diethylene glycol 683.2
    diisopropyl ether 444.92
    tert-amyl alcohol 1156.82
    acetylacetone 1138.19
    n-hexadecane 84.62
    acetophenone 690.21
    methyl propionate 743.81
    isopentyl acetate 1502.65
    trichloroethylene 3331.76
    n-nonanol 497.92
    cyclohexanol 1368.93
    benzyl alcohol 676.47
    2-ethylhexanol 844.52
    isooctanol 476.73
    dipropyl ether 917.53
    1,2-dichlorobenzene 996.25
    ethyl lactate 317.29
    propylene carbonate 1438.42
    n-methylformamide 726.51
    2-pentanol 1041.18
    n-pentane 266.61
    1-propoxy-2-propanol 1167.01
    1-methoxy-2-propyl acetate 1015.89
    2-(2-methoxypropoxy) propanol 644.41
    mesitylene 361.21
    ε-caprolactone 1751.02
    p-cymene 395.63
    epichlorohydrin 2104.26
    1,1,1-trichloroethane 2214.91
    2-aminoethanol 485.68
    morpholine-4-carbaldehyde 1227.02
    sulfolane 1292.67
    2,2,4-trimethylpentane 120.07
    2-methyltetrahydrofuran 2380.79
    n-hexyl acetate 1111.31
    isooctane 126.07
    2-(2-butoxyethoxy)ethanol 931.87
    sec-butyl acetate 670.07
    tert-butyl acetate 904.09
    decalin 205.84
    glycerin 367.47
    diglyme 1670.72
    acrylic acid 690.95
    isopropyl myristate 407.97
    n-butyric acid 2013.75
    acetyl acetate 931.62
    di(2-ethylhexyl) phthalate 358.25
    ethyl propionate 697.67
    nitromethane 1772.46
    1,2-diethoxyethane 1217.54
    benzonitrile 1419.62
    trioctyl phosphate 264.09
    1-bromopropane 1491.29
    gamma-valerolactone 2344.76
    n-decanol 348.05
    triethyl phosphate 322.06
    4-methyl-2-pentanol 598.38
    propionitrile 1553.77
    vinylene carbonate 1256.51
    1,1,2-trichlorotrifluoroethane 1177.21
    DMS 562.38
    cumene 351.42
    2-octanol 454.79
    2-hexanone 962.36
    octyl acetate 482.45
    limonene 574.65
    1,2-dimethoxyethane 1684.92
    ethyl orthosilicate 333.0
    tributyl phosphate 343.8
    diacetone alcohol 784.84
    N,N-dimethylaniline 451.49
    acrylonitrile 1447.96
    aniline 1049.31
    1,3-propanediol 920.2
    bromobenzene 1370.06
    dibromomethane 2690.23
    1,1,2,2-tetrachloroethane 2466.76
    2-methyl-cyclohexyl acetate 703.71
    tetrabutyl urea 377.55
    diisobutyl methanol 478.63
    2-phenylethanol 793.3
    styrene 627.18
    dioctyl adipate 529.64
    dimethyl sulfate 306.4
    ethyl butyrate 1005.67
    methyl lactate 329.89
    butyl lactate 559.9
    diethyl carbonate 617.32
    propanediol butyl ether 694.47
    triethyl orthoformate 638.13
    p-tert-butyltoluene 369.78
    methyl 4-tert-butylbenzoate 566.77
    morpholine 2796.61
    tert-butylamine 1425.96
    n-dodecanol 259.74
    dimethoxymethane 747.16
    ethylene carbonate 1151.61
    cyrene 473.11
    2-ethoxyethyl acetate 880.65
    2-ethylhexyl acetate 1087.73
    1,2,4-trichlorobenzene 1119.45
    4-methylpyridine 2059.51
    dibutyl ether 751.07
    2,6-dimethyl-4-heptanol 478.63
    DEF 899.54
    dimethyl isosorbide 1008.31
    tetrachloroethylene 1552.52
    eugenol 542.7
    triacetin 718.17
    span 80 684.42
    1,4-butanediol 288.3
    1,1-dichloroethane 2498.94
    2-methyl-1-pentanol 781.49
    methyl formate 560.6
    2-methyl-1-butanol 1101.32
    n-decane 132.97
    butyronitrile 2084.36
    3,7-dimethyl-1-octanol 605.2
    1-chlorooctane 427.93
    1-chlorotetradecane 165.37
    n-nonane 133.19
    undecane 93.39
    tert-butylcyclohexane 183.05
    cyclooctane 156.38
    cyclopentanol 1263.69
    tetrahydropyran 2957.77
    tert-amyl methyl ether 720.62
    2,5,8-trioxanonane 999.65
    1-hexene 890.5
    2-isopropoxyethanol 584.47
    2,2,2-trifluoroethanol 347.36
    methyl butyrate 1032.28

    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