4-(2,6,6-Trimethylcyclohexyl)butan-2-one

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  • Identifiers

    CAS number
    6138-85-8

    Molecular formula
    C13H24O

    SMILES
    CC1CCCC(C1CCC(=O)C)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 89.52%
    Floral 68.03%
    Orris 57.76%
    Violet 52.26%
    Amber 51.71%
    Dry 50.32%
    Musk 47.63%
    Fruity 47.63%
    Powdery 46.1%
    Berry 42.5%

     

    Flavor
    Woody 66.89%
    Sweet 44.58%
    Earthy 33.59%
    Herbal 33.55%
    Floral 32.92%
    Dry 31.98%
    Camphor 29.07%
    Orris 27.67%
    Amber 26.42%
    Fruity 26.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    9.13 (weak base)

    Molecular weight
    196.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 101.71 ˚C est.

  • Synonyms

    • 6138-85-8
    • 4-(2,2,6-Trimethylcyclohexyl)-2-butanone
    • Tetrahydroionone
    • 4-(2,2,6-trimethylcyclohexyl)butan-2-one
    • 2-Butanone, 4-(2,2,6-trimethylcyclohexyl)-
    • EINECS 228-122-1
    • AI3-34639
    • 4-(2,6,6-Trimethylcyclohexyl)butan-2-one
    • SCHEMBL1149570
    • DTXSID40863696
    • CHEBI:211745
    • GAA13885
    • MFCD00045490
    • AKOS006230098
    • DB-053861
    • 4-(2,2,6-trimethylcyclohexyl)-butan-2-one
    • CS-0236123
    • NS00046063
    • 4-(2,2,6-Trimethylcyclohexyl)-2-butanone #
    • EN300-1692469
    • 9-Apo-5,6,7,8,-tetrahydro-beta-caroten-9-one
    • 4-(2,2,6-Trimethylcyclohexyl)-2-butanone, AldrichCPR
    • 4-(2,2,6-Trimethylcyclohexyl)-2-butanone, cis + trans
    • 228-122-1

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3176.58
    methanol 3273.94
    isopropanol 2478.01
    water 1.66
    ethyl acetate 2935.17
    n-propanol 2487.33
    acetone 2986.92
    n-butanol 2275.87
    acetonitrile 2732.3
    DMF 2094.73
    toluene 1373.48
    isobutanol 1502.35
    1,4-dioxane 5285.64
    methyl acetate 1901.61
    THF 6568.72
    2-butanone 2202.79
    n-pentanol 916.84
    sec-butanol 1336.65
    n-hexane 225.94
    ethylene glycol 216.49
    NMP 1481.45
    cyclohexane 646.88
    DMSO 1276.11
    n-butyl acetate 2250.98
    n-octanol 516.08
    chloroform 4639.58
    n-propyl acetate 1141.88
    acetic acid 1302.39
    dichloromethane 4037.24
    cyclohexanone 2920.84
    propylene glycol 431.35
    isopropyl acetate 1734.36
    DMAc 1082.77
    2-ethoxyethanol 995.0
    isopentanol 1595.78
    n-heptane 238.2
    ethyl formate 1514.53
    1,2-dichloroethane 2336.08
    n-hexanol 1959.83
    2-methoxyethanol 2563.27
    isobutyl acetate 747.19
    tetrachloromethane 749.38
    n-pentyl acetate 863.46
    transcutol 4622.96
    n-heptanol 578.63
    ethylbenzene 493.17
    MIBK 1090.87
    2-propoxyethanol 2560.0
    tert-butanol 2153.93
    MTBE 2250.15
    2-butoxyethanol 990.69
    propionic acid 1165.32
    o-xylene 570.26
    formic acid 397.62
    diethyl ether 3012.06
    m-xylene 809.49
    p-xylene 589.61
    chlorobenzene 1593.85
    dimethyl carbonate 469.54
    n-octane 61.56
    formamide 653.59
    cyclopentanone 2917.18
    2-pentanone 2098.69
    anisole 966.55
    cyclopentyl methyl ether 2427.67
    gamma-butyrolactone 3182.35
    1-methoxy-2-propanol 1948.87
    pyridine 2584.96
    3-pentanone 1225.93
    furfural 2041.33
    n-dodecane 39.5
    diethylene glycol 1074.58
    diisopropyl ether 789.7
    tert-amyl alcohol 1188.37
    acetylacetone 1823.46
    n-hexadecane 47.04
    acetophenone 684.63
    methyl propionate 1558.75
    isopentyl acetate 1793.38
    trichloroethylene 3729.99
    n-nonanol 426.14
    cyclohexanol 1658.67
    benzyl alcohol 635.29
    2-ethylhexanol 930.8
    isooctanol 421.69
    dipropyl ether 1447.47
    1,2-dichlorobenzene 1129.6
    ethyl lactate 331.67
    propylene carbonate 1647.29
    n-methylformamide 1399.71
    2-pentanol 1122.28
    n-pentane 275.67
    1-propoxy-2-propanol 1859.17
    1-methoxy-2-propyl acetate 1867.54
    2-(2-methoxypropoxy) propanol 779.02
    mesitylene 488.4
    ε-caprolactone 2362.73
    p-cymene 385.43
    epichlorohydrin 3429.39
    1,1,1-trichloroethane 2185.19
    2-aminoethanol 745.86
    morpholine-4-carbaldehyde 2112.08
    sulfolane 1892.91
    2,2,4-trimethylpentane 106.95
    2-methyltetrahydrofuran 4135.45
    n-hexyl acetate 1225.91
    isooctane 112.03
    2-(2-butoxyethoxy)ethanol 1239.49
    sec-butyl acetate 796.19
    tert-butyl acetate 1495.65
    decalin 169.44
    glycerin 442.8
    diglyme 2254.36
    acrylic acid 723.3
    isopropyl myristate 387.45
    n-butyric acid 2344.72
    acetyl acetate 1404.64
    di(2-ethylhexyl) phthalate 347.63
    ethyl propionate 937.64
    nitromethane 2217.54
    1,2-diethoxyethane 2046.31
    benzonitrile 1245.94
    trioctyl phosphate 258.13
    1-bromopropane 1708.97
    gamma-valerolactone 3682.61
    n-decanol 279.93
    triethyl phosphate 343.86
    4-methyl-2-pentanol 631.57
    propionitrile 2180.91
    vinylene carbonate 1466.09
    1,1,2-trichlorotrifluoroethane 1395.64
    DMS 763.14
    cumene 306.48
    2-octanol 346.71
    2-hexanone 1029.96
    octyl acetate 487.19
    limonene 663.23
    1,2-dimethoxyethane 2061.53
    ethyl orthosilicate 379.12
    tributyl phosphate 360.6
    diacetone alcohol 1201.68
    N,N-dimethylaniline 502.13
    acrylonitrile 1823.82
    aniline 1448.98
    1,3-propanediol 1323.02
    bromobenzene 1678.93
    dibromomethane 2720.92
    1,1,2,2-tetrachloroethane 2609.25
    2-methyl-cyclohexyl acetate 743.77
    tetrabutyl urea 379.17
    diisobutyl methanol 485.32
    2-phenylethanol 962.81
    styrene 622.98
    dioctyl adipate 529.68
    dimethyl sulfate 472.78
    ethyl butyrate 1234.63
    methyl lactate 469.18
    butyl lactate 577.97
    diethyl carbonate 693.45
    propanediol butyl ether 730.57
    triethyl orthoformate 778.79
    p-tert-butyltoluene 402.63
    methyl 4-tert-butylbenzoate 637.21
    morpholine 5745.76
    tert-butylamine 1650.85
    n-dodecanol 196.54
    dimethoxymethane 1980.69
    ethylene carbonate 1435.37
    cyrene 508.44
    2-ethoxyethyl acetate 1190.4
    2-ethylhexyl acetate 1355.69
    1,2,4-trichlorobenzene 1262.18
    4-methylpyridine 2670.49
    dibutyl ether 867.19
    2,6-dimethyl-4-heptanol 485.32
    DEF 1609.03
    dimethyl isosorbide 1444.94
    tetrachloroethylene 1668.46
    eugenol 538.9
    triacetin 822.55
    span 80 697.5
    1,4-butanediol 268.74
    1,1-dichloroethane 2524.49
    2-methyl-1-pentanol 702.42
    methyl formate 983.29
    2-methyl-1-butanol 1256.86
    n-decane 82.13
    butyronitrile 2590.01
    3,7-dimethyl-1-octanol 553.03
    1-chlorooctane 364.81
    1-chlorotetradecane 124.65
    n-nonane 84.26
    undecane 54.25
    tert-butylcyclohexane 155.38
    cyclooctane 178.88
    cyclopentanol 1531.68
    tetrahydropyran 5480.13
    tert-amyl methyl ether 1096.84
    2,5,8-trioxanonane 1327.11
    1-hexene 727.81
    2-isopropoxyethanol 675.59
    2,2,2-trifluoroethanol 361.53
    methyl butyrate 1199.04

    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