1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-

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  • Identifiers

    CAS number
    543724-31-8

    Molecular formula
    C25H46OS

    SMILES
    CCCCCCCCCCCCSC(C)CC(=O)C1C(C=CCC1(C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 56.91%
    Tropical 44.2%
    Woody 41.7%
    Floral 38.7%
    Meaty 33.9%
    Grapefruit 32.18%
    Green 32.14%
    Waxy 31.04%
    Fatty 30.72%
    Citrus 30.33%

     

    Flavor
    Herbal 32.78%
    Woody 26.31%
    Mild 24.77%
    Bland 21.84%
    Delicate 21.15%
    Slightly waxy 20.56%
    Diterpene 20.55%
    Low 20.33%
    Sandalwood 20.22%
    Cedarleaf 20.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.2

    pKa est.
    6.85 (neutral)

    Molecular weight
    394.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    468°C

    Flash point

    • 198.89 ˚C est.

  • Synonyms

    • 1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-
    • 543724-31-8
    • DTXSID40889194
    • 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-butanone
    • RefChem:430921
    • DTXCID201028461
    • SCHEMBL1888468
    • 3-(DODECYLSULFANYL)-1-(2,6,6-TRIMETHYLCYCLOHEX-3-EN-1-YL)BUTAN-1-ONE
    • NS00008798
    • 543724-31-8

  • Applications

    The chemical 1-Butanone, 3-(dodecylthio)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)- (CAS 543724-31-8) is commonly evaluated as a fragrance ingredient and may function as a fixative in perfumery; it is used in cosmetics and personal care products to impart a fragrance; it is incorporated into household and cleaning formulations to provide lasting scent; it can be added to coatings, inks and packaging materials to impart aroma; it may serve as an intermediate in the synthesis of other fragrance compounds; and it may be used in polymers or plastics as an aroma additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1862.65
    methanol 1014.67
    isopropanol 1796.3
    water 0.48
    ethyl acetate 3975.79
    n-propanol 2250.77
    acetone 4106.5
    n-butanol 2381.79
    acetonitrile 1047.96
    DMF 3276.41
    toluene 2735.44
    isobutanol 1943.94
    1,4-dioxane 4954.71
    methyl acetate 2223.71
    THF 8441.66
    2-butanone 3441.62
    n-pentanol 1396.01
    sec-butanol 2072.35
    n-hexane 609.33
    ethylene glycol 45.8
    NMP 4473.79
    cyclohexane 2850.92
    DMSO 1750.59
    n-butyl acetate 3074.06
    n-octanol 932.77
    chloroform 6545.9
    n-propyl acetate 2839.77
    acetic acid 1484.64
    dichloromethane 6106.41
    cyclohexanone 8955.74
    propylene glycol 178.62
    isopropyl acetate 3385.84
    DMAc 3147.04
    2-ethoxyethanol 1438.11
    isopentanol 2205.07
    n-heptane 579.05
    ethyl formate 1651.32
    1,2-dichloroethane 4511.34
    n-hexanol 1368.78
    2-methoxyethanol 1970.54
    isobutyl acetate 2089.62
    tetrachloromethane 1704.92
    n-pentyl acetate 3576.08
    transcutol 5173.51
    n-heptanol 1012.37
    ethylbenzene 1107.99
    MIBK 2883.44
    2-propoxyethanol 1846.92
    tert-butanol 1971.27
    MTBE 3165.7
    2-butoxyethanol 1726.78
    propionic acid 1332.77
    o-xylene 1418.74
    formic acid 211.37
    diethyl ether 4327.58
    m-xylene 1609.63
    p-xylene 1555.71
    chlorobenzene 3116.04
    dimethyl carbonate 775.73
    n-octane 197.94
    formamide 396.89
    cyclopentanone 6501.87
    2-pentanone 4179.41
    anisole 1628.57
    cyclopentyl methyl ether 5542.84
    gamma-butyrolactone 5327.49
    1-methoxy-2-propanol 1925.7
    pyridine 4541.03
    3-pentanone 2829.84
    furfural 2984.75
    n-dodecane 84.9
    diethylene glycol 537.55
    diisopropyl ether 1489.71
    tert-amyl alcohol 1943.91
    acetylacetone 3671.18
    n-hexadecane 105.69
    acetophenone 1666.69
    methyl propionate 2457.97
    isopentyl acetate 2949.05
    trichloroethylene 6744.37
    n-nonanol 870.83
    cyclohexanol 3853.04
    benzyl alcohol 1112.46
    2-ethylhexanol 1190.81
    isooctanol 1030.46
    dipropyl ether 2167.21
    1,2-dichlorobenzene 2267.97
    ethyl lactate 652.26
    propylene carbonate 3188.81
    n-methylformamide 1281.36
    2-pentanol 1880.75
    n-pentane 681.52
    1-propoxy-2-propanol 1852.34
    1-methoxy-2-propyl acetate 2613.86
    2-(2-methoxypropoxy) propanol 968.59
    mesitylene 1032.42
    ε-caprolactone 6649.5
    p-cymene 772.49
    epichlorohydrin 5852.02
    1,1,1-trichloroethane 5428.85
    2-aminoethanol 314.48
    morpholine-4-carbaldehyde 3597.9
    sulfolane 4783.09
    2,2,4-trimethylpentane 314.72
    2-methyltetrahydrofuran 7536.29
    n-hexyl acetate 3364.27
    isooctane 211.79
    2-(2-butoxyethoxy)ethanol 1595.96
    sec-butyl acetate 2244.24
    tert-butyl acetate 3585.71
    decalin 526.66
    glycerin 209.29
    diglyme 3598.19
    acrylic acid 711.5
    isopropyl myristate 960.85
    n-butyric acid 3498.77
    acetyl acetate 2142.03
    di(2-ethylhexyl) phthalate 678.2
    ethyl propionate 2141.55
    nitromethane 2291.76
    1,2-diethoxyethane 2939.48
    benzonitrile 1763.94
    trioctyl phosphate 546.7
    1-bromopropane 3655.68
    gamma-valerolactone 7707.19
    n-decanol 532.71
    triethyl phosphate 771.44
    4-methyl-2-pentanol 1057.94
    propionitrile 1358.31
    vinylene carbonate 2448.18
    1,1,2-trichlorotrifluoroethane 2402.47
    DMS 1426.56
    cumene 700.79
    2-octanol 882.06
    2-hexanone 2542.77
    octyl acetate 1220.01
    limonene 1501.47
    1,2-dimethoxyethane 2951.11
    ethyl orthosilicate 870.6
    tributyl phosphate 660.39
    diacetone alcohol 2365.2
    N,N-dimethylaniline 1042.24
    acrylonitrile 1118.77
    aniline 2181.91
    1,3-propanediol 828.11
    bromobenzene 3458.65
    dibromomethane 4520.45
    1,1,2,2-tetrachloroethane 5516.96
    2-methyl-cyclohexyl acetate 1702.18
    tetrabutyl urea 980.27
    diisobutyl methanol 752.8
    2-phenylethanol 1171.82
    styrene 1358.95
    dioctyl adipate 1219.64
    dimethyl sulfate 1041.23
    ethyl butyrate 2408.73
    methyl lactate 686.32
    butyl lactate 1662.02
    diethyl carbonate 1193.3
    propanediol butyl ether 1052.67
    triethyl orthoformate 1691.47
    p-tert-butyltoluene 705.82
    methyl 4-tert-butylbenzoate 1594.56
    morpholine 6446.75
    tert-butylamine 1603.8
    n-dodecanol 367.7
    dimethoxymethane 2576.8
    ethylene carbonate 2640.53
    cyrene 980.35
    2-ethoxyethyl acetate 3296.7
    2-ethylhexyl acetate 2537.72
    1,2,4-trichlorobenzene 2680.26
    4-methylpyridine 4837.75
    dibutyl ether 2026.87
    2,6-dimethyl-4-heptanol 752.8
    DEF 3782.29
    dimethyl isosorbide 2036.92
    tetrachloroethylene 3811.51
    eugenol 1114.63
    triacetin 2192.9
    span 80 1095.69
    1,4-butanediol 278.93
    1,1-dichloroethane 4800.45
    2-methyl-1-pentanol 1456.35
    methyl formate 902.6
    2-methyl-1-butanol 2150.91
    n-decane 232.48
    butyronitrile 2250.24
    3,7-dimethyl-1-octanol 1007.52
    1-chlorooctane 1088.19
    1-chlorotetradecane 287.55
    n-nonane 241.5
    undecane 127.08
    tert-butylcyclohexane 369.87
    cyclooctane 639.45
    cyclopentanol 2926.22
    tetrahydropyran 9825.72
    tert-amyl methyl ether 2455.06
    2,5,8-trioxanonane 1670.2
    1-hexene 1497.12
    2-isopropoxyethanol 1269.79
    2,2,2-trifluoroethanol 509.68
    methyl butyrate 3028.88

    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