1-Penten-3-one, 4-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

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  • Identifiers

    CAS number
    68459-99-4

    Molecular formula
    C15H24O

    SMILES
    CC1=CCCC(C1/C=C/C(=O)C(C)C)(C)C

  • Odor profile

    Fragrance
    Woody 85.81%
    Floral 74.68%
    Sweet 65.45%
    Violet 63.41%
    Powdery 55.51%
    Orris 54.28%
    Berry 53.64%
    Fruity 52.42%
    Tobacco 43.57%
    Dry 42.46%

     

    Flavor
    Woody 61.59%
    Floral 45.8%
    Sweet 39.93%
    Herbal 36.68%
    Fruity 36.17%
    Tropical 33.19%
    Violet 31.6%
    Berry 30.03%
    Spicy 29.75%
    Wood 28.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    9.19 (weak base)

    Molecular weight
    220.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    284°C

    Flash point

    • 123.32 ˚C est.

  • Synonyms

    • EINECS 270-623-2
    • 68459-99-4
    • 4-Methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one
    • 5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-methyl-4-penten-3-one
    • 1-Penten-3-one, 4-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
    • 1-Penten-3-one, 4-methyl-1-[2,6,6-trimethyl-2-cyclohexen-1-yl]-
    • DTXSID20867632
    • SCHEMBL9957934
    • BFKQQVWLWQKHFZ-CMDGGOBGSA-
    • DTXCID10815804
    • BFKQQVWLWQKHFZ-CMDGGOBGSA-N
    • (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
    • (1E)-4-Methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-penten-3-one #
    • InChI=1/C15H24O/c1-11(2)14(16)9-8-13-12(3)7-6-10-15(13,4)5/h7-9,11,13H,6,10H2,1-5H3/b9-8+

  • Applications

    1-Penten-3-one, 4-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (CAS 68459-99-4) is typically used as an aroma/fragrance intermediate, and may serve as a fragrance ingredient in perfumery and cosmetic formulations to contribute green, woody, or citrus-like notes; it may also function as a flavor/aroma component in limited food or beverage contexts. It is commonly evaluated as an intermediate in industrial manufacturing and may be employed in coatings, inks, and polymer formulations to impart scent or to act as a synthetic building block in organic synthesis. In household products and cleaning formulations, it can act as a fragrance additive; cosmetics/personal care applications are also common. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1560.38
    methanol 1072.64
    isopropanol 1215.25
    water 0.99
    ethyl acetate 3277.2
    n-propanol 1357.06
    acetone 2439.8
    n-butanol 1587.43
    acetonitrile 1414.27
    DMF 3520.25
    toluene 2626.93
    isobutanol 1236.66
    1,4-dioxane 3724.59
    methyl acetate 1981.11
    THF 4672.95
    2-butanone 2303.17
    n-pentanol 823.21
    sec-butanol 1227.44
    n-hexane 495.18
    ethylene glycol 123.4
    NMP 2840.14
    cyclohexane 932.87
    DMSO 1017.77
    n-butyl acetate 2220.0
    n-octanol 420.61
    chloroform 4889.36
    n-propyl acetate 1245.05
    acetic acid 1295.26
    dichloromethane 4095.28
    cyclohexanone 3352.69
    propylene glycol 252.99
    isopropyl acetate 2510.09
    DMAc 2843.39
    2-ethoxyethanol 962.68
    isopentanol 1761.19
    n-heptane 204.52
    ethyl formate 1068.71
    1,2-dichloroethane 3347.98
    n-hexanol 1453.9
    2-methoxyethanol 1818.02
    isobutyl acetate 968.94
    tetrachloromethane 1027.86
    n-pentyl acetate 998.94
    transcutol 5628.0
    n-heptanol 493.25
    ethylbenzene 922.18
    MIBK 1798.04
    2-propoxyethanol 2160.87
    tert-butanol 1864.12
    MTBE 3875.72
    2-butoxyethanol 978.03
    propionic acid 919.83
    o-xylene 1248.93
    formic acid 364.18
    diethyl ether 3994.98
    m-xylene 1708.41
    p-xylene 1145.84
    chlorobenzene 2120.92
    dimethyl carbonate 964.66
    n-octane 64.05
    formamide 657.1
    cyclopentanone 3046.68
    2-pentanone 2591.47
    anisole 1591.36
    cyclopentyl methyl ether 3397.62
    gamma-butyrolactone 2760.44
    1-methoxy-2-propanol 1616.69
    pyridine 2825.73
    3-pentanone 2104.14
    furfural 2223.83
    n-dodecane 34.91
    diethylene glycol 923.74
    diisopropyl ether 1545.17
    tert-amyl alcohol 1715.6
    acetylacetone 2639.31
    n-hexadecane 43.21
    acetophenone 1126.69
    methyl propionate 2145.83
    isopentyl acetate 2330.66
    trichloroethylene 5691.62
    n-nonanol 406.67
    cyclohexanol 1770.48
    benzyl alcohol 815.46
    2-ethylhexanol 868.68
    isooctanol 445.96
    dipropyl ether 1350.89
    1,2-dichlorobenzene 1806.88
    ethyl lactate 428.36
    propylene carbonate 1683.6
    n-methylformamide 1221.76
    2-pentanol 1368.02
    n-pentane 512.53
    1-propoxy-2-propanol 1545.99
    1-methoxy-2-propyl acetate 2508.88
    2-(2-methoxypropoxy) propanol 946.84
    mesitylene 1037.58
    ε-caprolactone 2790.23
    p-cymene 508.44
    epichlorohydrin 4162.39
    1,1,1-trichloroethane 3769.02
    2-aminoethanol 412.64
    morpholine-4-carbaldehyde 3280.32
    sulfolane 2175.71
    2,2,4-trimethylpentane 291.83
    2-methyltetrahydrofuran 4271.08
    n-hexyl acetate 1431.05
    isooctane 233.24
    2-(2-butoxyethoxy)ethanol 1422.78
    sec-butyl acetate 1237.89
    tert-butyl acetate 2746.21
    decalin 366.68
    glycerin 337.39
    diglyme 2663.32
    acrylic acid 707.29
    isopropyl myristate 469.53
    n-butyric acid 1806.6
    acetyl acetate 1891.32
    di(2-ethylhexyl) phthalate 406.1
    ethyl propionate 1309.63
    nitromethane 2163.78
    1,2-diethoxyethane 2551.11
    benzonitrile 1196.4
    trioctyl phosphate 272.33
    1-bromopropane 2590.38
    gamma-valerolactone 3902.87
    n-decanol 274.71
    triethyl phosphate 523.95
    4-methyl-2-pentanol 885.69
    propionitrile 1437.73
    vinylene carbonate 1515.79
    1,1,2-trichlorotrifluoroethane 1872.51
    DMS 1314.41
    cumene 589.32
    2-octanol 339.91
    2-hexanone 1169.69
    octyl acetate 581.77
    limonene 852.29
    1,2-dimethoxyethane 2200.69
    ethyl orthosilicate 596.38
    tributyl phosphate 420.95
    diacetone alcohol 1780.07
    N,N-dimethylaniline 1090.86
    acrylonitrile 1413.2
    aniline 1812.18
    1,3-propanediol 789.36
    bromobenzene 2506.75
    dibromomethane 2832.0
    1,1,2,2-tetrachloroethane 4394.93
    2-methyl-cyclohexyl acetate 1041.4
    tetrabutyl urea 461.69
    diisobutyl methanol 487.63
    2-phenylethanol 1201.91
    styrene 1123.08
    dioctyl adipate 607.83
    dimethyl sulfate 1087.91
    ethyl butyrate 1288.51
    methyl lactate 633.21
    butyl lactate 661.83
    diethyl carbonate 802.21
    propanediol butyl ether 639.26
    triethyl orthoformate 969.32
    p-tert-butyltoluene 556.26
    methyl 4-tert-butylbenzoate 925.44
    morpholine 4432.42
    tert-butylamine 1580.7
    n-dodecanol 194.28
    dimethoxymethane 2768.66
    ethylene carbonate 1449.79
    cyrene 665.39
    2-ethoxyethyl acetate 1590.55
    2-ethylhexyl acetate 1858.55
    1,2,4-trichlorobenzene 2000.46
    4-methylpyridine 3554.95
    dibutyl ether 917.82
    2,6-dimethyl-4-heptanol 487.63
    DEF 3288.58
    dimethyl isosorbide 1727.89
    tetrachloroethylene 2820.37
    eugenol 723.3
    triacetin 1041.8
    span 80 720.17
    1,4-butanediol 225.19
    1,1-dichloroethane 3517.76
    2-methyl-1-pentanol 981.57
    methyl formate 847.39
    2-methyl-1-butanol 1688.34
    n-decane 73.57
    butyronitrile 1643.16
    3,7-dimethyl-1-octanol 576.87
    1-chlorooctane 426.34
    1-chlorotetradecane 135.69
    n-nonane 70.23
    undecane 48.47
    tert-butylcyclohexane 332.12
    cyclooctane 330.01
    cyclopentanol 1251.66
    tetrahydropyran 4762.55
    tert-amyl methyl ether 2556.95
    2,5,8-trioxanonane 1472.53
    1-hexene 1172.55
    2-isopropoxyethanol 813.49
    2,2,2-trifluoroethanol 490.05
    methyl butyrate 1526.45

    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