3-Buten-2-one, 4-[2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl]-

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  • Identifiers

    CAS number
    54992-91-5

    Molecular formula
    C14H22O

    SMILES
    CC1CCC(=C(C1(C)C)C=CC(=O)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 90.8%
    Woody 90.35%
    Sweet 78.1%
    Violet 74.02%
    Fruity 70.88%
    Berry 68.58%
    Powdery 67.17%
    Orris 65.84%
    Raspberry 52.92%
    Dry 44.09%

     

    Flavor
    Woody 77.59%
    Floral 71.54%
    Orris 51.65%
    Violet 49.23%
    Sweet 45.85%
    Powdery 41.48%
    Dry 37.04%
    Raspberry 33.99%
    Tropical 33.42%
    Wood 33.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    9.41 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    274°C

    Flash point

    • 110.75 ˚C est.

  • Synonyms

    • 54992-91-5
    • EINECS 259-427-8
    • 4-[2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl]-3-buten-2-one
    • 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl)-
    • 3-Buten-2-one, 4-[2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl]-
    • 4-(2,5,6,6-Tetramethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one
    • 4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one
    • DTXSID00904392
    • BGKCUGPVLVNPSG-UHFFFAOYSA-N
    • NS00078891
    • 259-427-8

  • Applications

    3-Buten-2-one, 4-[2,5,6,6-tetramethyl-1(or 2)-cyclohexen-1-yl]- (CAS 54992-91-5) is principally used as a fragrance ingredient, with its bulky terpenoid-like structure providing distinctive odor notes and acting as a fixative in perfumery formulations. It is commonly evaluated for cosmetics and personal care applications as a scent component, and can be incorporated into household products such as detergents, cleaners, and air fresheners to impart or stabilize fragrance. In addition, the compound may serve as a fragrance additive in coatings and inks, and as an aroma contributor in scented polymers or packaging materials, reflecting its role as a specialty fragrance material in industrial manufacturing contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 551.8
    methanol 474.68
    isopropanol 408.04
    water 0.45
    ethyl acetate 911.1
    n-propanol 506.51
    acetone 910.98
    n-butanol 467.47
    acetonitrile 745.85
    DMF 1156.23
    toluene 991.63
    isobutanol 328.16
    1,4-dioxane 1879.6
    methyl acetate 776.76
    THF 2419.12
    2-butanone 926.01
    n-pentanol 217.17
    sec-butanol 345.09
    n-hexane 85.15
    ethylene glycol 47.72
    NMP 1053.56
    cyclohexane 208.86
    DMSO 465.65
    n-butyl acetate 651.15
    n-octanol 152.19
    chloroform 2159.33
    n-propyl acetate 384.79
    acetic acid 243.31
    dichloromethane 1899.36
    cyclohexanone 1229.43
    propylene glycol 95.97
    isopropyl acetate 557.35
    DMAc 818.94
    2-ethoxyethanol 260.97
    isopentanol 378.06
    n-heptane 49.49
    ethyl formate 382.48
    1,2-dichloroethane 1162.16
    n-hexanol 473.36
    2-methoxyethanol 571.83
    isobutyl acetate 261.87
    tetrachloromethane 355.78
    n-pentyl acetate 305.01
    transcutol 1924.76
    n-heptanol 163.69
    ethylbenzene 347.83
    MIBK 394.55
    2-propoxyethanol 671.26
    tert-butanol 504.11
    MTBE 740.89
    2-butoxyethanol 306.22
    propionic acid 282.44
    o-xylene 425.02
    formic acid 76.47
    diethyl ether 965.42
    m-xylene 553.33
    p-xylene 411.33
    chlorobenzene 930.91
    dimethyl carbonate 291.59
    n-octane 16.52
    formamide 191.26
    cyclopentanone 1527.25
    2-pentanone 752.9
    anisole 636.66
    cyclopentyl methyl ether 1014.67
    gamma-butyrolactone 1397.61
    1-methoxy-2-propanol 515.74
    pyridine 1266.74
    3-pentanone 622.28
    furfural 934.76
    n-dodecane 11.53
    diethylene glycol 319.86
    diisopropyl ether 251.65
    tert-amyl alcohol 368.43
    acetylacetone 713.13
    n-hexadecane 14.39
    acetophenone 447.65
    methyl propionate 687.25
    isopentyl acetate 557.44
    trichloroethylene 2135.96
    n-nonanol 142.44
    cyclohexanol 482.54
    benzyl alcohol 333.3
    2-ethylhexanol 253.11
    isooctanol 132.69
    dipropyl ether 379.81
    1,2-dichlorobenzene 721.77
    ethyl lactate 143.28
    propylene carbonate 652.78
    n-methylformamide 442.03
    2-pentanol 291.0
    n-pentane 86.54
    1-propoxy-2-propanol 477.9
    1-methoxy-2-propyl acetate 687.85
    2-(2-methoxypropoxy) propanol 340.1
    mesitylene 301.01
    ε-caprolactone 967.57
    p-cymene 182.97
    epichlorohydrin 1732.55
    1,1,1-trichloroethane 1220.69
    2-aminoethanol 156.65
    morpholine-4-carbaldehyde 1150.55
    sulfolane 1042.32
    2,2,4-trimethylpentane 44.27
    2-methyltetrahydrofuran 1766.77
    n-hexyl acetate 465.33
    isooctane 36.85
    2-(2-butoxyethoxy)ethanol 489.21
    sec-butyl acetate 316.03
    tert-butyl acetate 551.48
    decalin 83.38
    glycerin 120.72
    diglyme 918.94
    acrylic acid 213.68
    isopropyl myristate 165.81
    n-butyric acid 458.46
    acetyl acetate 481.1
    di(2-ethylhexyl) phthalate 158.48
    ethyl propionate 386.28
    nitromethane 623.1
    1,2-diethoxyethane 697.26
    benzonitrile 562.54
    trioctyl phosphate 107.69
    1-bromopropane 797.03
    gamma-valerolactone 1545.42
    n-decanol 96.98
    triethyl phosphate 177.06
    4-methyl-2-pentanol 178.13
    propionitrile 720.3
    vinylene carbonate 630.38
    1,1,2-trichlorotrifluoroethane 583.67
    DMS 453.03
    cumene 198.34
    2-octanol 107.08
    2-hexanone 388.34
    octyl acetate 206.24
    limonene 257.63
    1,2-dimethoxyethane 677.52
    ethyl orthosilicate 182.12
    tributyl phosphate 146.07
    diacetone alcohol 436.15
    N,N-dimethylaniline 376.8
    acrylonitrile 661.89
    aniline 749.62
    1,3-propanediol 236.21
    bromobenzene 1094.13
    dibromomethane 1253.31
    1,1,2,2-tetrachloroethane 1514.64
    2-methyl-cyclohexyl acetate 340.14
    tetrabutyl urea 176.03
    diisobutyl methanol 136.58
    2-phenylethanol 451.85
    styrene 426.55
    dioctyl adipate 237.81
    dimethyl sulfate 360.64
    ethyl butyrate 400.62
    methyl lactate 209.05
    butyl lactate 215.81
    diethyl carbonate 268.36
    propanediol butyl ether 250.07
    triethyl orthoformate 271.86
    p-tert-butyltoluene 193.44
    methyl 4-tert-butylbenzoate 360.32
    morpholine 1972.11
    tert-butylamine 388.03
    n-dodecanol 68.46
    dimethoxymethane 857.98
    ethylene carbonate 528.21
    cyrene 293.95
    2-ethoxyethyl acetate 491.01
    2-ethylhexyl acetate 469.09
    1,2,4-trichlorobenzene 810.79
    4-methylpyridine 1497.15
    dibutyl ether 261.99
    2,6-dimethyl-4-heptanol 136.58
    DEF 735.08
    dimethyl isosorbide 736.1
    tetrachloroethylene 901.72
    eugenol 320.42
    triacetin 390.35
    span 80 298.24
    1,4-butanediol 62.59
    1,1-dichloroethane 1242.2
    2-methyl-1-pentanol 220.54
    methyl formate 325.61
    2-methyl-1-butanol 346.23
    n-decane 22.86
    butyronitrile 643.46
    3,7-dimethyl-1-octanol 175.65
    1-chlorooctane 135.03
    1-chlorotetradecane 46.3
    n-nonane 21.82
    undecane 15.6
    tert-butylcyclohexane 70.54
    cyclooctane 66.05
    cyclopentanol 459.79
    tetrahydropyran 1891.42
    tert-amyl methyl ether 466.97
    2,5,8-trioxanonane 568.36
    1-hexene 280.08
    2-isopropoxyethanol 215.02
    2,2,2-trifluoroethanol 99.6
    methyl butyrate 441.48

    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