2,3,4,5,6,6-Hexamethylcyclohexa-2,4-dien-1-one

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  • Identifiers

    CAS number
    3854-96-4

    Molecular formula
    C12H18O

    SMILES
    CC1=C(C(=O)C(C(=C1C)C)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 55.89%
    Woody 45.42%
    Spicy 39.02%
    Caramellic 38.95%
    Herbal 35.92%
    Burnt 35.46%
    Tobacco 34.08%
    Mint 33.04%
    Dry 31.82%
    Camphoreous 30.6%

     

    Flavor
    Woody 55.81%
    Herbal 44.14%
    Camphor 43.82%
    Phenolic 35.28%
    Tobacco 34.33%
    Minty 31.05%
    Spicy 30.03%
    Dry 28.06%
    Sweet 25.15%
    Musty 24.99%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.49 (weak base)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 94.25 ˚C est.

  • Synonyms

    • 2,3,4,5,6,6-hexamethylcyclohexa-2,4-dien-1-one
    • 3854-96-4
    • 2,4-cyclohexadien-1-one, 2,3,4,5,6,6-hexamethyl-
    • DTXSID00349027
    • RefChem:243799
    • DTXCID20300099
    • InChI=1/C12H18O/c1-7-8(2)10(4)12(5,6)11(13)9(7)3/h1-6H
    • SCHEMBL11510351
    • AKOS006272178
    • 2,3,4,5,6,6-hexamethylcyclohexadienone
    • 2,3,4,5,6,6-hexamethyl-2,4-cyclohexadien-1-one
    • 2,3,4,5,6,6-hexamethyl-cyclohexa-2,4-dien-1-one
    • 3854-96-4

  • Applications

    2,3,4,5,6,6-Hexamethylcyclohexa-2,4-dien-1-one (CAS 3854-96-4) is mainly used as an intermediate in organic synthesis, serving as a building block for specialty fragrance materials and aroma compounds in perfumery and cosmetics. It is often evaluated as a precursor in industrial manufacturing and may be employed in the synthesis of specialty polymers and resins. In addition, it can function as an odor-active additive or processing aid in cleaning and household formulations, depending on regulatory constraints. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 602.94
    methanol 898.79
    isopropanol 494.81
    water 17.6
    ethyl acetate 818.22
    n-propanol 570.23
    acetone 956.6
    n-butanol 516.14
    acetonitrile 1035.71
    DMF 1604.43
    toluene 679.13
    isobutanol 399.41
    1,4-dioxane 2057.4
    methyl acetate 794.97
    THF 2146.52
    2-butanone 813.22
    n-pentanol 326.05
    sec-butanol 390.91
    n-hexane 197.76
    ethylene glycol 135.0
    NMP 920.87
    cyclohexane 243.6
    DMSO 674.21
    n-butyl acetate 587.82
    n-octanol 271.36
    chloroform 2601.4
    n-propyl acetate 495.2
    acetic acid 431.48
    dichloromethane 2259.78
    cyclohexanone 1290.24
    propylene glycol 118.62
    isopropyl acetate 550.3
    DMAc 714.46
    2-ethoxyethanol 573.02
    isopentanol 414.87
    n-heptane 108.69
    ethyl formate 562.64
    1,2-dichloroethane 1544.46
    n-hexanol 509.45
    2-methoxyethanol 959.03
    isobutyl acetate 319.79
    tetrachloromethane 857.48
    n-pentyl acetate 461.01
    transcutol 810.87
    n-heptanol 314.7
    ethylbenzene 493.77
    MIBK 482.32
    2-propoxyethanol 852.98
    tert-butanol 583.02
    MTBE 713.37
    2-butoxyethanol 522.52
    propionic acid 410.06
    o-xylene 521.34
    formic acid 269.29
    diethyl ether 1088.01
    m-xylene 537.76
    p-xylene 564.49
    chlorobenzene 865.17
    dimethyl carbonate 403.25
    n-octane 67.61
    formamide 526.18
    cyclopentanone 1548.31
    2-pentanone 761.03
    anisole 774.21
    cyclopentyl methyl ether 1013.08
    gamma-butyrolactone 1669.45
    1-methoxy-2-propanol 679.1
    pyridine 1224.99
    3-pentanone 685.67
    furfural 1243.16
    n-dodecane 38.84
    diethylene glycol 473.79
    diisopropyl ether 352.26
    tert-amyl alcohol 472.68
    acetylacetone 739.11
    n-hexadecane 46.13
    acetophenone 567.32
    methyl propionate 707.5
    isopentyl acetate 508.9
    trichloroethylene 2420.39
    n-nonanol 247.29
    cyclohexanol 500.31
    benzyl alcohol 423.88
    2-ethylhexanol 284.2
    isooctanol 245.34
    dipropyl ether 476.09
    1,2-dichlorobenzene 804.92
    ethyl lactate 180.3
    propylene carbonate 658.91
    n-methylformamide 961.37
    2-pentanol 369.78
    n-pentane 172.06
    1-propoxy-2-propanol 477.24
    1-methoxy-2-propyl acetate 504.81
    2-(2-methoxypropoxy) propanol 279.34
    mesitylene 385.0
    ε-caprolactone 978.82
    p-cymene 244.72
    epichlorohydrin 1878.6
    1,1,1-trichloroethane 1594.5
    2-aminoethanol 261.39
    morpholine-4-carbaldehyde 1350.13
    sulfolane 1189.32
    2,2,4-trimethylpentane 72.37
    2-methyltetrahydrofuran 1223.37
    n-hexyl acetate 576.51
    isooctane 69.85
    2-(2-butoxyethoxy)ethanol 393.61
    sec-butyl acetate 331.35
    tert-butyl acetate 575.03
    decalin 136.23
    glycerin 184.18
    diglyme 931.25
    acrylic acid 354.74
    isopropyl myristate 212.67
    n-butyric acid 580.3
    acetyl acetate 490.44
    di(2-ethylhexyl) phthalate 165.65
    ethyl propionate 489.68
    nitromethane 1234.47
    1,2-diethoxyethane 588.73
    benzonitrile 618.92
    trioctyl phosphate 137.86
    1-bromopropane 838.89
    gamma-valerolactone 1864.96
    n-decanol 166.7
    triethyl phosphate 210.34
    4-methyl-2-pentanol 237.6
    propionitrile 859.57
    vinylene carbonate 800.14
    1,1,2-trichlorotrifluoroethane 775.11
    DMS 485.37
    cumene 327.11
    2-octanol 234.25
    2-hexanone 498.59
    octyl acetate 249.12
    limonene 282.73
    1,2-dimethoxyethane 1219.15
    ethyl orthosilicate 216.11
    tributyl phosphate 155.68
    diacetone alcohol 450.98
    N,N-dimethylaniline 534.07
    acrylonitrile 1030.56
    aniline 616.69
    1,3-propanediol 454.09
    bromobenzene 887.96
    dibromomethane 1459.29
    1,1,2,2-tetrachloroethane 1677.84
    2-methyl-cyclohexyl acetate 321.12
    tetrabutyl urea 199.68
    diisobutyl methanol 179.52
    2-phenylethanol 504.35
    styrene 522.41
    dioctyl adipate 229.92
    dimethyl sulfate 530.34
    ethyl butyrate 394.03
    methyl lactate 237.22
    butyl lactate 245.41
    diethyl carbonate 275.7
    propanediol butyl ether 277.01
    triethyl orthoformate 304.47
    p-tert-butyltoluene 263.93
    methyl 4-tert-butylbenzoate 442.37
    morpholine 1846.73
    tert-butylamine 457.64
    n-dodecanol 118.33
    dimethoxymethane 1327.25
    ethylene carbonate 688.87
    cyrene 316.07
    2-ethoxyethyl acetate 579.68
    2-ethylhexyl acetate 435.21
    1,2,4-trichlorobenzene 799.08
    4-methylpyridine 1216.14
    dibutyl ether 335.87
    2,6-dimethyl-4-heptanol 179.52
    DEF 789.92
    dimethyl isosorbide 621.41
    tetrachloroethylene 1452.78
    eugenol 412.35
    triacetin 343.54
    span 80 253.15
    1,4-butanediol 172.38
    1,1-dichloroethane 1432.97
    2-methyl-1-pentanol 288.4
    methyl formate 804.61
    2-methyl-1-butanol 385.19
    n-decane 77.14
    butyronitrile 751.33
    3,7-dimethyl-1-octanol 219.13
    1-chlorooctane 261.8
    1-chlorotetradecane 92.87
    n-nonane 75.78
    undecane 53.11
    tert-butylcyclohexane 138.68
    cyclooctane 109.54
    cyclopentanol 553.85
    tetrahydropyran 1603.02
    tert-amyl methyl ether 532.95
    2,5,8-trioxanonane 494.27
    1-hexene 407.29
    2-isopropoxyethanol 393.95
    2,2,2-trifluoroethanol 299.53
    methyl butyrate 558.6

    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