4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one

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  • Identifiers

    CAS number
    36208-32-9

    Molecular formula
    C13H22O

    SMILES
    CC1CCCC(C1/C=C/C(=O)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 90.8%
    Floral 82.19%
    Violet 71.12%
    Sweet 62.89%
    Orris 62.76%
    Powdery 58.97%
    Berry 55.65%
    Fruity 52.33%
    Dry 47.36%
    Amber 41.86%

     

    Flavor
    Woody 80.53%
    Floral 76.65%
    Sweet 68.28%
    Violet 52.34%
    Fruity 52.16%
    Orris 49.91%
    Tropical 44.27%
    Powdery 41.91%
    Raspberry 38.66%
    Dry 35.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.74 (weak base)

    Molecular weight
    194.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    265°C

    Flash point

    • 107.44 ˚C est.

  • Synonyms

    • 4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one
    • EINECS 252-912-5
    • 36208-32-9
    • RefChem:96972
    • 252-912-5
    • Dihydroionone
    • Iron,wire
    • SCHEMBL813341
    • e-4-(2,6,6-trimethyl-cyclohexyl)-but-3-en-2-one
    • 36208-32-9

  • Applications

    4-(2,2,6-Trimethylcyclohexyl)-3-buten-2-one (CAS 36208-32-9) is used in fragrance applications as an odorant and may serve as a fixative; it is also evaluated for use in cosmetics and personal care products as a fragrance ingredient; in household products such as cleaners and air fresheners it can function as a fragrance additive; in flavor and aroma formulations it may be used as an aroma chemical; and in polymer and coating technology it may be employed as a fragrance-release additive or as a chemical intermediate in fragrance-related syntheses within industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 996.26
    methanol 941.99
    isopropanol 771.51
    water 0.55
    ethyl acetate 1041.05
    n-propanol 774.93
    acetone 1049.36
    n-butanol 781.75
    acetonitrile 803.62
    DMF 949.39
    toluene 695.89
    isobutanol 533.91
    1,4-dioxane 2076.07
    methyl acetate 747.64
    THF 2747.43
    2-butanone 878.14
    n-pentanol 342.87
    sec-butanol 497.75
    n-hexane 110.88
    ethylene glycol 73.99
    NMP 806.2
    cyclohexane 289.6
    DMSO 540.95
    n-butyl acetate 925.92
    n-octanol 249.65
    chloroform 1961.5
    n-propyl acetate 445.41
    acetic acid 419.51
    dichloromethane 1685.49
    cyclohexanone 1225.93
    propylene glycol 156.45
    isopropyl acetate 645.02
    DMAc 551.53
    2-ethoxyethanol 358.91
    isopentanol 599.35
    n-heptane 108.93
    ethyl formate 516.35
    1,2-dichloroethane 1007.91
    n-hexanol 835.7
    2-methoxyethanol 870.26
    isobutyl acetate 318.53
    tetrachloromethane 315.85
    n-pentyl acetate 371.57
    transcutol 2154.63
    n-heptanol 256.24
    ethylbenzene 259.74
    MIBK 479.62
    2-propoxyethanol 1018.06
    tert-butanol 765.59
    MTBE 866.46
    2-butoxyethanol 413.55
    propionic acid 389.36
    o-xylene 308.14
    formic acid 120.47
    diethyl ether 1146.75
    m-xylene 453.6
    p-xylene 306.32
    chlorobenzene 735.92
    dimethyl carbonate 239.14
    n-octane 31.57
    formamide 206.96
    cyclopentanone 1359.15
    2-pentanone 874.97
    anisole 483.17
    cyclopentyl methyl ether 1119.1
    gamma-butyrolactone 1356.9
    1-methoxy-2-propanol 736.02
    pyridine 1052.26
    3-pentanone 546.7
    furfural 883.61
    n-dodecane 23.16
    diethylene glycol 467.87
    diisopropyl ether 316.25
    tert-amyl alcohol 480.69
    acetylacetone 745.6
    n-hexadecane 27.63
    acetophenone 352.04
    methyl propionate 657.96
    isopentyl acetate 753.54
    trichloroethylene 1660.71
    n-nonanol 209.04
    cyclohexanol 637.24
    benzyl alcohol 299.32
    2-ethylhexanol 408.75
    isooctanol 192.41
    dipropyl ether 602.69
    1,2-dichlorobenzene 572.81
    ethyl lactate 163.88
    propylene carbonate 737.01
    n-methylformamide 460.72
    2-pentanol 442.46
    n-pentane 130.28
    1-propoxy-2-propanol 749.53
    1-methoxy-2-propyl acetate 820.96
    2-(2-methoxypropoxy) propanol 410.09
    mesitylene 271.99
    ε-caprolactone 1007.24
    p-cymene 212.37
    epichlorohydrin 1570.91
    1,1,1-trichloroethane 968.63
    2-aminoethanol 235.34
    morpholine-4-carbaldehyde 979.68
    sulfolane 914.28
    2,2,4-trimethylpentane 56.56
    2-methyltetrahydrofuran 1851.43
    n-hexyl acetate 569.03
    isooctane 58.98
    2-(2-butoxyethoxy)ethanol 606.79
    sec-butyl acetate 330.48
    tert-butyl acetate 635.81
    decalin 93.87
    glycerin 176.27
    diglyme 1004.97
    acrylic acid 259.41
    isopropyl myristate 207.09
    n-butyric acid 740.8
    acetyl acetate 523.97
    di(2-ethylhexyl) phthalate 196.09
    ethyl propionate 391.8
    nitromethane 725.24
    1,2-diethoxyethane 897.97
    benzonitrile 536.25
    trioctyl phosphate 146.82
    1-bromopropane 786.47
    gamma-valerolactone 1570.58
    n-decanol 148.32
    triethyl phosphate 181.36
    4-methyl-2-pentanol 271.45
    propionitrile 712.65
    vinylene carbonate 637.78
    1,1,2-trichlorotrifluoroethane 614.95
    DMS 396.3
    cumene 171.13
    2-octanol 158.91
    2-hexanone 431.51
    octyl acetate 257.81
    limonene 333.68
    1,2-dimethoxyethane 794.84
    ethyl orthosilicate 189.93
    tributyl phosphate 192.1
    diacetone alcohol 520.38
    N,N-dimethylaniline 278.14
    acrylonitrile 615.85
    aniline 616.53
    1,3-propanediol 417.82
    bromobenzene 835.63
    dibromomethane 1216.61
    1,1,2,2-tetrachloroethane 1186.01
    2-methyl-cyclohexyl acetate 374.92
    tetrabutyl urea 206.75
    diisobutyl methanol 222.36
    2-phenylethanol 472.91
    styrene 312.78
    dioctyl adipate 283.51
    dimethyl sulfate 257.56
    ethyl butyrate 518.78
    methyl lactate 222.58
    butyl lactate 272.3
    diethyl carbonate 312.44
    propanediol butyl ether 362.34
    triethyl orthoformate 339.11
    p-tert-butyltoluene 223.15
    methyl 4-tert-butylbenzoate 341.76
    morpholine 2178.86
    tert-butylamine 591.28
    n-dodecanol 110.81
    dimethoxymethane 909.87
    ethylene carbonate 578.39
    cyrene 291.58
    2-ethoxyethyl acetate 525.64
    2-ethylhexyl acetate 592.94
    1,2,4-trichlorobenzene 630.12
    4-methylpyridine 1118.36
    dibutyl ether 376.31
    2,6-dimethyl-4-heptanol 222.36
    DEF 707.09
    dimethyl isosorbide 781.61
    tetrachloroethylene 733.91
    eugenol 291.46
    triacetin 422.64
    span 80 381.53
    1,4-butanediol 99.73
    1,1-dichloroethane 1037.16
    2-methyl-1-pentanol 296.35
    methyl formate 353.43
    2-methyl-1-butanol 481.03
    n-decane 43.32
    butyronitrile 873.0
    3,7-dimethyl-1-octanol 261.32
    1-chlorooctane 194.47
    1-chlorotetradecane 71.81
    n-nonane 43.64
    undecane 30.5
    tert-butylcyclohexane 84.6
    cyclooctane 94.15
    cyclopentanol 599.94
    tetrahydropyran 2125.72
    tert-amyl methyl ether 490.41
    2,5,8-trioxanonane 645.06
    1-hexene 339.13
    2-isopropoxyethanol 280.09
    2,2,2-trifluoroethanol 125.85
    methyl butyrate 483.26

    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