3-Buten-2-one, 4-(trimethylcyclohexenyl)-

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  • Identifiers

    CAS number
    68425-63-8

    Molecular formula
    C13H20O

    SMILES
    CC1CC(=CC(C1C)C=CC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 81.32%
    Floral 75.33%
    Violet 51.9%
    Orris 44.96%
    Sweet 43.37%
    Powdery 41.38%
    Fruity 38.6%
    Dry 37.79%
    Green 36.57%
    Berry 35.92%

     

    Flavor
    Sweet 58.21%
    Floral 57.18%
    Woody 50.79%
    Fruity 41.17%
    Spicy 39.98%
    Violet 36.23%
    Spice 35.01%
    Tropical 34.95%
    Minty 32.43%
    Mint 31.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.4 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 111.18 ˚C est.

  • Synonyms

    • 3-Buten-2-one, 4-(trimethylcyclohexenyl)-
    • 68425-63-8
    • 68425-63-8

  • Applications

    3-Buten-2-one, 4-(trimethylcyclohexenyl)- (CAS 68425-63-8) is used primarily as a fragrance-related intermediate and odorant in perfumery; it can serve as a building block for more complex aroma compounds and may be incorporated directly into fragrance formulations in cosmetics and personal care products, as well as in household products such as air fresheners and detergents; in industrial manufacturing it is often employed as a synthetic intermediate for fragrance ingredient synthesis and may be used in coatings and inks to impart odor characteristics; these applications are typically subject to formulation limits and local regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 829.99
    methanol 765.79
    isopropanol 696.2
    water 0.73
    ethyl acetate 1313.17
    n-propanol 887.98
    acetone 1585.32
    n-butanol 841.66
    acetonitrile 999.28
    DMF 1397.73
    toluene 1042.66
    isobutanol 657.62
    1,4-dioxane 1870.9
    methyl acetate 1132.55
    THF 2277.09
    2-butanone 1564.69
    n-pentanol 472.82
    sec-butanol 702.04
    n-hexane 243.54
    ethylene glycol 135.35
    NMP 1218.51
    cyclohexane 277.45
    DMSO 1108.26
    n-butyl acetate 702.16
    n-octanol 207.26
    chloroform 2723.64
    n-propyl acetate 526.43
    acetic acid 510.2
    dichloromethane 1954.93
    cyclohexanone 1523.98
    propylene glycol 245.18
    isopropyl acetate 810.52
    DMAc 1166.01
    2-ethoxyethanol 577.28
    isopentanol 760.82
    n-heptane 51.35
    ethyl formate 465.34
    1,2-dichloroethane 1675.59
    n-hexanol 662.53
    2-methoxyethanol 1008.25
    isobutyl acetate 346.69
    tetrachloromethane 503.98
    n-pentyl acetate 364.33
    transcutol 3173.1
    n-heptanol 227.04
    ethylbenzene 401.44
    MIBK 648.35
    2-propoxyethanol 976.48
    tert-butanol 912.13
    MTBE 1430.28
    2-butoxyethanol 425.67
    propionic acid 581.47
    o-xylene 493.43
    formic acid 172.03
    diethyl ether 1666.35
    m-xylene 603.11
    p-xylene 421.44
    chlorobenzene 971.18
    dimethyl carbonate 399.95
    n-octane 17.62
    formamide 303.69
    cyclopentanone 1637.79
    2-pentanone 1256.53
    anisole 710.81
    cyclopentyl methyl ether 1298.29
    gamma-butyrolactone 1400.81
    1-methoxy-2-propanol 900.42
    pyridine 1430.18
    3-pentanone 1121.69
    furfural 1042.17
    n-dodecane 10.47
    diethylene glycol 529.3
    diisopropyl ether 421.45
    tert-amyl alcohol 812.17
    acetylacetone 997.02
    n-hexadecane 13.04
    acetophenone 494.66
    methyl propionate 1037.44
    isopentyl acetate 629.42
    trichloroethylene 2655.65
    n-nonanol 180.59
    cyclohexanol 774.26
    benzyl alcohol 446.2
    2-ethylhexanol 334.95
    isooctanol 182.76
    dipropyl ether 425.43
    1,2-dichlorobenzene 754.07
    ethyl lactate 212.86
    propylene carbonate 668.07
    n-methylformamide 658.02
    2-pentanol 609.82
    n-pentane 168.08
    1-propoxy-2-propanol 621.84
    1-methoxy-2-propyl acetate 763.13
    2-(2-methoxypropoxy) propanol 460.98
    mesitylene 339.48
    ε-caprolactone 1161.29
    p-cymene 160.33
    epichlorohydrin 1924.26
    1,1,1-trichloroethane 1691.46
    2-aminoethanol 342.45
    morpholine-4-carbaldehyde 1201.04
    sulfolane 1302.99
    2,2,4-trimethylpentane 79.18
    2-methyltetrahydrofuran 1926.23
    n-hexyl acetate 580.4
    isooctane 64.07
    2-(2-butoxyethoxy)ethanol 692.17
    sec-butyl acetate 438.83
    tert-butyl acetate 811.79
    decalin 114.18
    glycerin 297.36
    diglyme 1233.65
    acrylic acid 436.48
    isopropyl myristate 171.8
    n-butyric acid 796.92
    acetyl acetate 595.48
    di(2-ethylhexyl) phthalate 174.72
    ethyl propionate 526.86
    nitromethane 972.85
    1,2-diethoxyethane 951.78
    benzonitrile 608.45
    trioctyl phosphate 116.75
    1-bromopropane 1154.71
    gamma-valerolactone 1674.42
    n-decanol 120.74
    triethyl phosphate 179.74
    4-methyl-2-pentanol 335.45
    propionitrile 924.02
    vinylene carbonate 573.07
    1,1,2-trichlorotrifluoroethane 992.98
    DMS 523.4
    cumene 230.59
    2-octanol 149.96
    2-hexanone 673.48
    octyl acetate 230.62
    limonene 247.27
    1,2-dimethoxyethane 1035.59
    ethyl orthosilicate 192.57
    tributyl phosphate 165.94
    diacetone alcohol 714.97
    N,N-dimethylaniline 403.46
    acrylonitrile 872.83
    aniline 996.28
    1,3-propanediol 476.14
    bromobenzene 1057.22
    dibromomethane 1538.08
    1,1,2,2-tetrachloroethane 2264.22
    2-methyl-cyclohexyl acetate 322.08
    tetrabutyl urea 190.43
    diisobutyl methanol 176.13
    2-phenylethanol 479.81
    styrene 535.26
    dioctyl adipate 240.75
    dimethyl sulfate 524.85
    ethyl butyrate 383.85
    methyl lactate 340.67
    butyl lactate 300.53
    diethyl carbonate 253.86
    propanediol butyl ether 431.51
    triethyl orthoformate 285.6
    p-tert-butyltoluene 167.56
    methyl 4-tert-butylbenzoate 358.15
    morpholine 2158.29
    tert-butylamine 666.13
    n-dodecanol 82.89
    dimethoxymethane 1031.62
    ethylene carbonate 544.11
    cyrene 340.27
    2-ethoxyethyl acetate 625.74
    2-ethylhexyl acetate 522.41
    1,2,4-trichlorobenzene 911.71
    4-methylpyridine 1517.48
    dibutyl ether 344.78
    2,6-dimethyl-4-heptanol 176.13
    DEF 1112.87
    dimethyl isosorbide 693.33
    tetrachloroethylene 1361.83
    eugenol 347.51
    triacetin 476.52
    span 80 356.29
    1,4-butanediol 161.31
    1,1-dichloroethane 1791.42
    2-methyl-1-pentanol 467.0
    methyl formate 449.1
    2-methyl-1-butanol 745.64
    n-decane 22.48
    butyronitrile 827.73
    3,7-dimethyl-1-octanol 248.91
    1-chlorooctane 153.64
    1-chlorotetradecane 46.66
    n-nonane 22.72
    undecane 14.61
    tert-butylcyclohexane 107.33
    cyclooctane 89.81
    cyclopentanol 659.9
    tetrahydropyran 2121.71
    tert-amyl methyl ether 926.81
    2,5,8-trioxanonane 695.53
    1-hexene 623.61
    2-isopropoxyethanol 441.78
    2,2,2-trifluoroethanol 209.33
    methyl butyrate 607.29

    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