2-Cyclohexen-1-one, 4,4,6-trimethyl-

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  • Identifiers

    CAS number
    13395-73-8

    Molecular formula
    C9H14O

    SMILES
    CC1CC(C=CC1=O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Mint 52.7%
    Tobacco 42.69%
    Herbal 40.49%
    Woody 39.09%
    Camphoreous 37.67%
    Ketonic 29.1%
    Fruity 27.56%
    Spicy 27.27%
    Caramellic 27.22%
    Phenolic 26.88%

     

    Flavor
    Woody 52.05%
    Minty 46.03%
    Herbal 42.77%
    Tobacco 40.64%
    Spicy 37.48%
    Camphor 35.53%
    Sweet 35.35%
    Phenolic 35.31%
    Spice 30.79%
    Mint 30.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.32 (weak base)

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    192°C

    Flash point

    • 67.69 ˚C est.

  • Synonyms

    • 4,4,6-Trimethyl-2-cyclohexen-1-one
    • 4,4,6-Trimethyl-2-cyclohexenone
    • 13395-73-8
    • 2-Cyclohexen-1-one, 4,4,6-trimethyl-
    • 4,4,6-Trimethyl-2-cyclohexanone
    • EINECS 236-480-5
    • 2-Cyclohexanone, 4,4,6-trimethyl-
    • DTXSID50884599
    • RefChem:86600
    • DTXCID501024032
    • PLXVUZMJQPEWPH-UHFFFAOYSA-N
    • 4,4,6-Trimethylcyclohex-2-en-1-one
    • 4,4,6-trimethylcyclohex-2-enone
    • SCHEMBL900857
    • 4,4,6-trimethyl-cyclohex-2-en-1-one
    • 4,4,6-trimethylcyclohex-2- en-1-one
    • NS00054250
    • 13395-73-8

  • Applications

    2-Cyclohexen-1-one, 4,4,6-trimethyl- (CAS 13395-73-8) is primarily used as an intermediate and fragrance ingredient in the aroma industry; in cosmetics and personal care it serves as a fragrance component and can function as a fixative; in household cleaning products it is used as a scent additive; in industrial manufacturing it provides a precursor for the synthesis of fragrance-related compounds and other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 282.11
    methanol 286.24
    isopropanol 237.14
    water 1.27
    ethyl acetate 328.27
    n-propanol 240.51
    acetone 241.18
    n-butanol 238.64
    acetonitrile 232.47
    DMF 283.56
    toluene 196.52
    isobutanol 176.84
    1,4-dioxane 460.66
    methyl acetate 287.97
    THF 554.4
    2-butanone 266.77
    n-pentanol 149.05
    sec-butanol 190.96
    n-hexane 62.83
    ethylene glycol 63.97
    NMP 235.9
    cyclohexane 57.36
    DMSO 151.37
    n-butyl acetate 323.45
    n-octanol 171.43
    chloroform 664.83
    n-propyl acetate 160.22
    acetic acid 161.18
    dichloromethane 444.53
    cyclohexanone 296.05
    propylene glycol 91.43
    isopropyl acetate 212.25
    DMAc 248.83
    2-ethoxyethanol 182.24
    isopentanol 218.54
    n-heptane 50.95
    ethyl formate 152.09
    1,2-dichloroethane 273.38
    n-hexanol 372.72
    2-methoxyethanol 304.5
    isobutyl acetate 125.94
    tetrachloromethane 136.73
    n-pentyl acetate 158.1
    transcutol 789.79
    n-heptanol 161.54
    ethylbenzene 123.52
    MIBK 183.76
    2-propoxyethanol 447.25
    tert-butanol 284.33
    MTBE 286.26
    2-butoxyethanol 232.08
    propionic acid 172.65
    o-xylene 132.12
    formic acid 69.6
    diethyl ether 307.41
    m-xylene 169.55
    p-xylene 148.56
    chlorobenzene 219.98
    dimethyl carbonate 100.2
    n-octane 22.19
    formamide 77.07
    cyclopentanone 330.26
    2-pentanone 253.33
    anisole 222.43
    cyclopentyl methyl ether 280.71
    gamma-butyrolactone 350.45
    1-methoxy-2-propanol 290.58
    pyridine 262.24
    3-pentanone 193.13
    furfural 298.5
    n-dodecane 18.45
    diethylene glycol 260.47
    diisopropyl ether 127.72
    tert-amyl alcohol 212.01
    acetylacetone 231.77
    n-hexadecane 20.84
    acetophenone 168.59
    methyl propionate 224.01
    isopentyl acetate 264.46
    trichloroethylene 503.34
    n-nonanol 140.66
    cyclohexanol 176.38
    benzyl alcohol 138.82
    2-ethylhexanol 204.85
    isooctanol 123.92
    dipropyl ether 203.98
    1,2-dichlorobenzene 207.6
    ethyl lactate 96.07
    propylene carbonate 230.42
    n-methylformamide 149.25
    2-pentanol 184.83
    n-pentane 53.26
    1-propoxy-2-propanol 334.64
    1-methoxy-2-propyl acetate 306.98
    2-(2-methoxypropoxy) propanol 215.25
    mesitylene 119.25
    ε-caprolactone 284.67
    p-cymene 101.24
    epichlorohydrin 384.39
    1,1,1-trichloroethane 354.12
    2-aminoethanol 134.12
    morpholine-4-carbaldehyde 327.97
    sulfolane 273.89
    2,2,4-trimethylpentane 32.29
    2-methyltetrahydrofuran 390.73
    n-hexyl acetate 264.17
    isooctane 34.19
    2-(2-butoxyethoxy)ethanol 301.93
    sec-butyl acetate 143.74
    tert-butyl acetate 237.11
    decalin 44.39
    glycerin 106.71
    diglyme 429.37
    acrylic acid 128.83
    isopropyl myristate 104.64
    n-butyric acid 228.92
    acetyl acetate 177.32
    di(2-ethylhexyl) phthalate 92.62
    ethyl propionate 159.24
    nitromethane 224.95
    1,2-diethoxyethane 316.52
    benzonitrile 198.53
    trioctyl phosphate 71.53
    1-bromopropane 236.01
    gamma-valerolactone 401.28
    n-decanol 104.07
    triethyl phosphate 87.41
    4-methyl-2-pentanol 139.11
    propionitrile 231.4
    vinylene carbonate 204.26
    1,1,2-trichlorotrifluoroethane 239.34
    DMS 182.67
    cumene 96.21
    2-octanol 108.2
    2-hexanone 171.28
    octyl acetate 128.99
    limonene 131.2
    1,2-dimethoxyethane 287.7
    ethyl orthosilicate 93.19
    tributyl phosphate 86.97
    diacetone alcohol 236.79
    N,N-dimethylaniline 146.99
    acrylonitrile 221.79
    aniline 185.15
    1,3-propanediol 181.3
    bromobenzene 238.84
    dibromomethane 338.26
    1,1,2,2-tetrachloroethane 405.47
    2-methyl-cyclohexyl acetate 150.8
    tetrabutyl urea 100.74
    diisobutyl methanol 121.35
    2-phenylethanol 222.82
    styrene 136.09
    dioctyl adipate 119.52
    dimethyl sulfate 120.62
    ethyl butyrate 187.67
    methyl lactate 113.14
    butyl lactate 138.66
    diethyl carbonate 123.36
    propanediol butyl ether 207.49
    triethyl orthoformate 135.24
    p-tert-butyltoluene 109.19
    methyl 4-tert-butylbenzoate 174.65
    morpholine 461.0
    tert-butylamine 218.52
    n-dodecanol 77.77
    dimethoxymethane 240.97
    ethylene carbonate 181.79
    cyrene 143.0
    2-ethoxyethyl acetate 232.17
    2-ethylhexyl acetate 216.26
    1,2,4-trichlorobenzene 231.16
    4-methylpyridine 294.48
    dibutyl ether 169.91
    2,6-dimethyl-4-heptanol 121.35
    DEF 224.21
    dimethyl isosorbide 306.69
    tetrachloroethylene 269.35
    eugenol 169.75
    triacetin 191.8
    span 80 183.72
    1,4-butanediol 70.06
    1,1-dichloroethane 348.38
    2-methyl-1-pentanol 149.12
    methyl formate 115.33
    2-methyl-1-butanol 174.09
    n-decane 30.04
    butyronitrile 256.14
    3,7-dimethyl-1-octanol 169.57
    1-chlorooctane 111.04
    1-chlorotetradecane 47.8
    n-nonane 29.44
    undecane 22.82
    tert-butylcyclohexane 49.9
    cyclooctane 28.85
    cyclopentanol 170.84
    tetrahydropyran 394.49
    tert-amyl methyl ether 211.17
    2,5,8-trioxanonane 281.34
    1-hexene 160.74
    2-isopropoxyethanol 162.3
    2,2,2-trifluoroethanol 74.65
    methyl butyrate 175.72

    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