1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene

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  • Identifiers

    CAS number
    68697-67-6

    Molecular formula
    C14H24OS

    SMILES
    CC1=C(C(CCC1)(C)C)C(=O)CC(C)SC

  • Odor profile

    Fragrance
    Fruity 74.58%
    Sweet 56.8%
    Berry 45.83%
    Woody 45.42%
    Floral 44.24%
    Tropical 41.82%
    Tobacco 39.13%
    Black currant 35.77%
    Raspberry 34.94%
    Dry 34.2%

     

    Flavor
    Woody 39.72%
    Herbal 35.81%
    Tropical 30.87%
    Floral 30.64%
    Fruity 29.28%
    Minty 28.17%
    Spicy 25.66%
    Berry 25.64%
    Earthy 24.54%
    Green 23.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.27 (weak base)

    Molecular weight
    240.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 133.43 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • FEMA No. 4569
    • UNII-2TCW7MIT5C
    • 2TCW7MIT5C
    • 1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
    • 68697-67-6
    • (+/-)-1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene
    • 1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene, (+/-)-
    • 1-Butanone, 3-(methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    • 3-(Methylthio)-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
    • SCHEMBL10807261
    • DTXSID60988390
    • Q27255583
    • 3-(Methylsulfanyl)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-1-one

  • Applications

    1-(3-(Methylthio)-butyryl)-2,6,6-trimethylcyclohexene, CAS 68697-67-6, is primarily employed as a fragrance ingredient in perfumery and cosmetics, functioning as an odorant and contributing to base-note character; it is also evaluated and used as an intermediate in fragrance compound synthesis. The compound may be incorporated in household cleaning products to impart a lasting scent, and it can serve as an aroma additive in industrial manufacturing formulations. It is important to note that use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3864.9
    methanol 3993.49
    isopropanol 3320.76
    water 1.61
    ethyl acetate 2772.85
    n-propanol 3415.53
    acetone 4136.11
    n-butanol 3218.67
    acetonitrile 3212.56
    DMF 4102.07
    toluene 3500.01
    isobutanol 2506.43
    1,4-dioxane 6908.56
    methyl acetate 2210.19
    THF 8054.49
    2-butanone 3052.41
    n-pentanol 1832.69
    sec-butanol 2530.27
    n-hexane 599.08
    ethylene glycol 233.4
    NMP 3061.87
    cyclohexane 2141.37
    DMSO 1448.14
    n-butyl acetate 2535.12
    n-octanol 837.8
    chloroform 8006.32
    n-propyl acetate 1414.87
    acetic acid 2493.35
    dichloromethane 5551.18
    cyclohexanone 6693.83
    propylene glycol 486.99
    isopropyl acetate 1808.73
    DMAc 2068.86
    2-ethoxyethanol 1375.22
    isopentanol 2504.69
    n-heptane 401.01
    ethyl formate 1987.22
    1,2-dichloroethane 3795.67
    n-hexanol 2856.04
    2-methoxyethanol 2797.16
    isobutyl acetate 933.04
    tetrachloromethane 1493.65
    n-pentyl acetate 1514.6
    transcutol 4049.37
    n-heptanol 989.4
    ethylbenzene 1042.63
    MIBK 1565.1
    2-propoxyethanol 2818.78
    tert-butanol 2853.1
    MTBE 2790.35
    2-butoxyethanol 1295.77
    propionic acid 1572.6
    o-xylene 1234.45
    formic acid 686.38
    diethyl ether 4051.17
    m-xylene 1726.85
    p-xylene 1342.43
    chlorobenzene 3329.55
    dimethyl carbonate 644.05
    n-octane 122.08
    formamide 1010.71
    cyclopentanone 4626.57
    2-pentanone 2910.28
    anisole 1454.82
    cyclopentyl methyl ether 3616.02
    gamma-butyrolactone 3867.61
    1-methoxy-2-propanol 2053.05
    pyridine 5894.85
    3-pentanone 1890.57
    furfural 3337.01
    n-dodecane 68.96
    diethylene glycol 1172.51
    diisopropyl ether 1034.86
    tert-amyl alcohol 1943.36
    acetylacetone 2111.43
    n-hexadecane 85.87
    acetophenone 1163.54
    methyl propionate 1702.56
    isopentyl acetate 2153.87
    trichloroethylene 7073.45
    n-nonanol 679.79
    cyclohexanol 4305.54
    benzyl alcohol 1291.71
    2-ethylhexanol 1366.23
    isooctanol 737.14
    dipropyl ether 1419.91
    1,2-dichlorobenzene 2016.85
    ethyl lactate 436.17
    propylene carbonate 2348.42
    n-methylformamide 2110.81
    2-pentanol 2137.54
    n-pentane 712.36
    1-propoxy-2-propanol 1903.94
    1-methoxy-2-propyl acetate 1790.32
    2-(2-methoxypropoxy) propanol 772.19
    mesitylene 896.96
    ε-caprolactone 4386.57
    p-cymene 565.59
    epichlorohydrin 4657.52
    1,1,1-trichloroethane 4033.57
    2-aminoethanol 885.94
    morpholine-4-carbaldehyde 3517.03
    sulfolane 2416.41
    2,2,4-trimethylpentane 208.56
    2-methyltetrahydrofuran 5947.42
    n-hexyl acetate 1891.26
    isooctane 194.96
    2-(2-butoxyethoxy)ethanol 1286.06
    sec-butyl acetate 992.69
    tert-butyl acetate 1653.24
    decalin 374.2
    glycerin 497.2
    diglyme 2509.08
    acrylic acid 1204.9
    isopropyl myristate 511.07
    n-butyric acid 3177.05
    acetyl acetate 1456.45
    di(2-ethylhexyl) phthalate 444.76
    ethyl propionate 1077.52
    nitromethane 2985.85
    1,2-diethoxyethane 1982.64
    benzonitrile 2487.69
    trioctyl phosphate 339.7
    1-bromopropane 3067.48
    gamma-valerolactone 6233.03
    n-decanol 433.41
    triethyl phosphate 418.87
    4-methyl-2-pentanol 967.23
    propionitrile 2597.44
    vinylene carbonate 2320.64
    1,1,2-trichlorotrifluoroethane 2188.8
    DMS 1001.99
    cumene 542.08
    2-octanol 699.6
    2-hexanone 1641.81
    octyl acetate 684.46
    limonene 960.95
    1,2-dimethoxyethane 2868.61
    ethyl orthosilicate 469.97
    tributyl phosphate 434.32
    diacetone alcohol 1372.18
    N,N-dimethylaniline 766.52
    acrylonitrile 2412.89
    aniline 2774.88
    1,3-propanediol 1582.42
    bromobenzene 3394.91
    dibromomethane 4127.09
    1,1,2,2-tetrachloroethane 5013.84
    2-methyl-cyclohexyl acetate 981.82
    tetrabutyl urea 534.29
    diisobutyl methanol 584.83
    2-phenylethanol 1632.03
    styrene 1379.57
    dioctyl adipate 626.1
    dimethyl sulfate 641.58
    ethyl butyrate 1228.47
    methyl lactate 568.66
    butyl lactate 831.65
    diethyl carbonate 731.55
    propanediol butyl ether 931.56
    triethyl orthoformate 888.34
    p-tert-butyltoluene 552.93
    methyl 4-tert-butylbenzoate 815.86
    morpholine 8269.72
    tert-butylamine 2139.02
    n-dodecanol 299.59
    dimethoxymethane 2445.77
    ethylene carbonate 2167.92
    cyrene 720.26
    2-ethoxyethyl acetate 1655.51
    2-ethylhexyl acetate 1701.62
    1,2,4-trichlorobenzene 2259.58
    4-methylpyridine 6066.23
    dibutyl ether 1099.86
    2,6-dimethyl-4-heptanol 584.83
    DEF 2710.27
    dimethyl isosorbide 1394.04
    tetrachloroethylene 3614.87
    eugenol 772.97
    triacetin 980.09
    span 80 860.82
    1,4-butanediol 493.23
    1,1-dichloroethane 4462.93
    2-methyl-1-pentanol 1448.76
    methyl formate 1459.99
    2-methyl-1-butanol 2372.03
    n-decane 153.24
    butyronitrile 3750.33
    3,7-dimethyl-1-octanol 721.36
    1-chlorooctane 667.01
    1-chlorotetradecane 207.19
    n-nonane 162.03
    undecane 96.41
    tert-butylcyclohexane 274.53
    cyclooctane 490.74
    cyclopentanol 3010.79
    tetrahydropyran 10061.4
    tert-amyl methyl ether 1633.29
    2,5,8-trioxanonane 1220.32
    1-hexene 1673.53
    2-isopropoxyethanol 949.82
    2,2,2-trifluoroethanol 694.18
    methyl butyrate 1570.08

    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