4-(3,5,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one

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  • Identifiers

    CAS number
    67801-39-2

    Molecular formula
    C13H20O

    SMILES
    CC1C=C(CC(C1C)/C=C/C(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 79.08%
    Floral 77.44%
    Violet 50.26%
    Green 46.28%
    Orris 42.15%
    Sweet 40.66%
    Fresh 38.98%
    Powdery 38.71%
    Dry 36.95%
    Spicy 31.48%

     

    Flavor
    Floral 58.52%
    Sweet 58.09%
    Woody 53.02%
    Fruity 42.48%
    Spicy 39.25%
    Violet 36.05%
    Tropical 35.57%
    Spice 35.09%
    Minty 33.34%
    Mint 33.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.32 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    272°C

    Flash point

    • 111.49 ˚C est.

  • Synonyms

    • 4-(3,5,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one
    • 67801-39-2
    • 3-Buten-2-one, 4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-
    • DTXSID70867344
    • RefChem:499459
    • DTXCID20815537
    • 267-159-8
    • NSC36750
    • EINECS 267-159-8
    • SCHEMBL3374294
    • DGFJDZRKSVHFAM-AATRIKPKSA-N
    • (E)-4-(3,5,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
    • NSC 36750
    • NSC-36750
    • 3-Buten-2-one,5,6-trimethyl-3-cyclohexen-1-yl)-
    • 4-(3,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one
    • 67801-39-2

  • Applications

    4-(3,5,6-Trimethyl-3-cyclohexen-1-yl)-3-buten-2-one (CAS 67801-39-2) is primarily used in perfumery as an odorant and fragrance intermediate; it can serve as a building block for fragrance formulations and cosmetic ingredients, contributing to green, woody, or resinous profiles. It is sometimes employed in household products such as air fresheners for scent release. In industrial manufacturing, it may be used as a precursor in fragrance and flavor compound synthesis and as an aroma additive in coatings, inks, and polymer formulations. Its use is typically as a fragrance component rather than a bulk chemical, and applicability depends on regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 792.8
    methanol 769.48
    isopropanol 662.41
    water 0.82
    ethyl acetate 1190.15
    n-propanol 833.09
    acetone 1414.35
    n-butanol 769.78
    acetonitrile 943.28
    DMF 1221.3
    toluene 975.24
    isobutanol 597.44
    1,4-dioxane 1807.11
    methyl acetate 1032.38
    THF 2111.59
    2-butanone 1395.64
    n-pentanol 427.6
    sec-butanol 630.07
    n-hexane 205.1
    ethylene glycol 131.87
    NMP 1031.45
    cyclohexane 246.65
    DMSO 1013.89
    n-butyl acetate 612.29
    n-octanol 185.82
    chloroform 2498.56
    n-propyl acetate 464.25
    acetic acid 478.97
    dichloromethane 1792.2
    cyclohexanone 1373.84
    propylene glycol 229.2
    isopropyl acetate 715.56
    DMAc 1023.42
    2-ethoxyethanol 535.68
    isopentanol 692.92
    n-heptane 44.82
    ethyl formate 424.8
    1,2-dichloroethane 1473.36
    n-hexanol 605.72
    2-methoxyethanol 948.47
    isobutyl acetate 306.06
    tetrachloromethane 461.76
    n-pentyl acetate 323.55
    transcutol 2841.18
    n-heptanol 208.46
    ethylbenzene 358.56
    MIBK 568.75
    2-propoxyethanol 873.69
    tert-butanol 846.05
    MTBE 1243.88
    2-butoxyethanol 387.77
    propionic acid 535.3
    o-xylene 445.77
    formic acid 165.48
    diethyl ether 1501.98
    m-xylene 549.26
    p-xylene 379.28
    chlorobenzene 878.58
    dimethyl carbonate 351.96
    n-octane 15.6
    formamide 281.78
    cyclopentanone 1470.3
    2-pentanone 1099.08
    anisole 639.52
    cyclopentyl methyl ether 1139.57
    gamma-butyrolactone 1248.58
    1-methoxy-2-propanol 824.52
    pyridine 1337.77
    3-pentanone 971.0
    furfural 932.44
    n-dodecane 9.55
    diethylene glycol 494.22
    diisopropyl ether 365.28
    tert-amyl alcohol 714.55
    acetylacetone 873.39
    n-hexadecane 11.84
    acetophenone 443.13
    methyl propionate 915.37
    isopentyl acetate 548.1
    trichloroethylene 2335.66
    n-nonanol 163.27
    cyclohexanol 697.51
    benzyl alcohol 404.75
    2-ethylhexanol 298.43
    isooctanol 166.23
    dipropyl ether 370.05
    1,2-dichlorobenzene 663.4
    ethyl lactate 189.77
    propylene carbonate 587.43
    n-methylformamide 587.53
    2-pentanol 547.9
    n-pentane 144.81
    1-propoxy-2-propanol 551.86
    1-methoxy-2-propyl acetate 660.84
    2-(2-methoxypropoxy) propanol 415.36
    mesitylene 309.06
    ε-caprolactone 1049.47
    p-cymene 143.6
    epichlorohydrin 1716.19
    1,1,1-trichloroethane 1510.75
    2-aminoethanol 325.15
    morpholine-4-carbaldehyde 1066.07
    sulfolane 1133.02
    2,2,4-trimethylpentane 67.17
    2-methyltetrahydrofuran 1705.55
    n-hexyl acetate 512.91
    isooctane 55.66
    2-(2-butoxyethoxy)ethanol 620.5
    sec-butyl acetate 380.99
    tert-butyl acetate 707.61
    decalin 98.78
    glycerin 281.5
    diglyme 1108.57
    acrylic acid 403.73
    isopropyl myristate 153.26
    n-butyric acid 735.19
    acetyl acetate 532.1
    di(2-ethylhexyl) phthalate 158.2
    ethyl propionate 462.99
    nitromethane 884.85
    1,2-diethoxyethane 837.07
    benzonitrile 550.36
    trioctyl phosphate 105.65
    1-bromopropane 1032.68
    gamma-valerolactone 1493.61
    n-decanol 109.52
    triethyl phosphate 159.82
    4-methyl-2-pentanol 299.49
    propionitrile 857.59
    vinylene carbonate 511.22
    1,1,2-trichlorotrifluoroethane 872.14
    DMS 464.67
    cumene 206.1
    2-octanol 135.83
    2-hexanone 589.88
    octyl acetate 206.32
    limonene 216.85
    1,2-dimethoxyethane 947.38
    ethyl orthosilicate 169.95
    tributyl phosphate 147.82
    diacetone alcohol 633.16
    N,N-dimethylaniline 358.03
    acrylonitrile 812.23
    aniline 905.8
    1,3-propanediol 452.19
    bromobenzene 952.7
    dibromomethane 1404.25
    1,1,2,2-tetrachloroethane 1983.34
    2-methyl-cyclohexyl acetate 285.27
    tetrabutyl urea 167.24
    diisobutyl methanol 156.36
    2-phenylethanol 435.67
    styrene 475.24
    dioctyl adipate 212.7
    dimethyl sulfate 461.77
    ethyl butyrate 336.41
    methyl lactate 302.48
    butyl lactate 265.14
    diethyl carbonate 223.27
    propanediol butyl ether 388.11
    triethyl orthoformate 250.37
    p-tert-butyltoluene 149.83
    methyl 4-tert-butylbenzoate 324.16
    morpholine 2032.76
    tert-butylamine 600.05
    n-dodecanol 75.45
    dimethoxymethane 922.95
    ethylene carbonate 486.86
    cyrene 305.46
    2-ethoxyethyl acetate 558.02
    2-ethylhexyl acetate 448.94
    1,2,4-trichlorobenzene 805.33
    4-methylpyridine 1372.99
    dibutyl ether 294.47
    2,6-dimethyl-4-heptanol 156.36
    DEF 945.72
    dimethyl isosorbide 616.91
    tetrachloroethylene 1215.75
    eugenol 317.82
    triacetin 425.54
    span 80 321.15
    1,4-butanediol 149.4
    1,1-dichloroethane 1609.97
    2-methyl-1-pentanol 418.18
    methyl formate 404.44
    2-methyl-1-butanol 667.57
    n-decane 20.24
    butyronitrile 764.84
    3,7-dimethyl-1-octanol 219.99
    1-chlorooctane 136.85
    1-chlorotetradecane 41.52
    n-nonane 20.26
    undecane 13.29
    tert-butylcyclohexane 92.01
    cyclooctane 78.19
    cyclopentanol 593.91
    tetrahydropyran 1966.48
    tert-amyl methyl ether 797.62
    2,5,8-trioxanonane 627.59
    1-hexene 535.49
    2-isopropoxyethanol 399.46
    2,2,2-trifluoroethanol 196.41
    methyl butyrate 530.42

    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