(1,3-Diethylacetonyl)(1,3-diisopropylacetonyl)sulfide

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  • Identifiers

    Molecular formula
    C16H30O2S

    SMILES
    CCCC(=O)C(CC)SC(C(C)C)C(=O)CC(C)C

  • Odor profile

    Fragrance
    Floral 72.86%
    Woody 61.11%
    Grapefruit 60.76%
    Citrus 45.48%
    Green 42.34%
    Herbal 39.1%
    Mint 35.81%
    Rose 33.88%
    Fruity 30.96%
    Black currant 29.85%

     

    Flavor
    Sulfurous 21.0%
    Acrid 20.66%
    Green 20.63%
    Sulfury 20.49%
    Roasted 20.45%
    Cooked 19.74%
    Carrot 19.42%
    Green pepper 19.34%
    Yeasty 19.3%
    Bland 19.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.06 (neutral)

    Molecular weight
    286.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    323°C

    Flash point

    • 131.35 ˚C est.

  • Synonyms

    • SCHEMBL9793615
    • WPMQQFPVAVLRGM-UHFFFAOYSA-N
    • (1,3-diethylacetonyl)(1,3-diisopropylacetonyl)sulfide
    • (1',3-DIETHYL ACETONYL) (1,3-DIISOPROPYLACETONYL)SULFIDE
    • (1,3-DIETHYL ACETONYL) (1,3-DIISOPROPYLACETONYL) SULFIDE
    • (1,3-DIETHYL ACETONYL)(1,3-DIISOPROPYLACETONYL) SULFIDE

  • Applications

    (1,3-Diethylacetonyl)(1,3-diisopropylacetonyl)sulfide is primarily an organic synthesis intermediate, enabling the construction of sulfur-containing building blocks in subsequent transformations. In practice, it may be evaluated as a precursor for sulfur-containing fragrance compounds and related aroma chemistry, and it can serve as a feedstock for broader specialty-chemical syntheses. It can function as a building block in polymer and plastics-related chemistries, as well as in coating, ink, and adhesive formulations used in research and development. Actual applications depend on reaction feasibility, formulation compatibility, and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5286.54
    methanol 4545.45
    isopropanol 6007.55
    water 2.29
    ethyl acetate 5221.19
    n-propanol 4634.04
    acetone 10512.1
    n-butanol 4298.22
    acetonitrile 5408.71
    DMF 8462.61
    toluene 4209.15
    isobutanol 3870.53
    1,4-dioxane 7489.4
    methyl acetate 4420.68
    THF 13299.48
    2-butanone 6244.43
    n-pentanol 2674.88
    sec-butanol 4580.88
    n-hexane 629.01
    ethylene glycol 472.23
    NMP 9140.6
    cyclohexane 2434.91
    DMSO 6427.39
    n-butyl acetate 4033.22
    n-octanol 1722.77
    chloroform 14036.9
    n-propyl acetate 3086.84
    acetic acid 5624.77
    dichloromethane 11242.76
    cyclohexanone 15517.12
    propylene glycol 1226.85
    isopropyl acetate 3588.83
    DMAc 5308.35
    2-ethoxyethanol 2352.12
    isopentanol 3393.82
    n-heptane 422.5
    ethyl formate 3406.53
    1,2-dichloroethane 6976.96
    n-hexanol 2849.67
    2-methoxyethanol 4281.53
    isobutyl acetate 1950.61
    tetrachloromethane 2137.2
    n-pentyl acetate 3401.71
    transcutol 5978.68
    n-heptanol 1553.03
    ethylbenzene 1737.38
    MIBK 2956.94
    2-propoxyethanol 3164.56
    tert-butanol 5062.07
    MTBE 4037.41
    2-butoxyethanol 2097.76
    propionic acid 3802.32
    o-xylene 2034.48
    formic acid 1110.37
    diethyl ether 4119.49
    m-xylene 2340.39
    p-xylene 2511.86
    chlorobenzene 5784.74
    dimethyl carbonate 1322.38
    n-octane 209.53
    formamide 1709.75
    cyclopentanone 13198.36
    2-pentanone 6039.04
    anisole 2429.93
    cyclopentyl methyl ether 6411.09
    gamma-butyrolactone 11137.59
    1-methoxy-2-propanol 4004.26
    pyridine 9685.84
    3-pentanone 3755.95
    furfural 7913.36
    n-dodecane 133.68
    diethylene glycol 1568.27
    diisopropyl ether 1399.71
    tert-amyl alcohol 3844.99
    acetylacetone 5508.15
    n-hexadecane 164.29
    acetophenone 2912.98
    methyl propionate 3670.37
    isopentyl acetate 3278.63
    trichloroethylene 14862.41
    n-nonanol 1425.26
    cyclohexanol 7329.86
    benzyl alcohol 2461.91
    2-ethylhexanol 1719.32
    isooctanol 1248.43
    dipropyl ether 1925.82
    1,2-dichlorobenzene 3880.4
    ethyl lactate 1029.44
    propylene carbonate 5995.52
    n-methylformamide 3753.11
    2-pentanol 3465.76
    n-pentane 680.08
    1-propoxy-2-propanol 2821.17
    1-methoxy-2-propyl acetate 2868.4
    2-(2-methoxypropoxy) propanol 1344.67
    mesitylene 1376.63
    ε-caprolactone 9665.65
    p-cymene 926.71
    epichlorohydrin 9685.79
    1,1,1-trichloroethane 8102.34
    2-aminoethanol 1343.38
    morpholine-4-carbaldehyde 6510.47
    sulfolane 10495.99
    2,2,4-trimethylpentane 279.23
    2-methyltetrahydrofuran 10001.6
    n-hexyl acetate 4342.51
    isooctane 213.61
    2-(2-butoxyethoxy)ethanol 2087.39
    sec-butyl acetate 2087.97
    tert-butyl acetate 3206.9
    decalin 552.49
    glycerin 1126.27
    diglyme 3929.71
    acrylic acid 2818.0
    isopropyl myristate 1149.48
    n-butyric acid 6584.91
    acetyl acetate 3106.83
    di(2-ethylhexyl) phthalate 974.61
    ethyl propionate 2202.56
    nitromethane 8125.2
    1,2-diethoxyethane 2873.27
    benzonitrile 4551.35
    trioctyl phosphate 769.88
    1-bromopropane 4510.96
    gamma-valerolactone 13724.75
    n-decanol 896.7
    triethyl phosphate 822.91
    4-methyl-2-pentanol 1557.18
    propionitrile 3848.15
    vinylene carbonate 5292.17
    1,1,2-trichlorotrifluoroethane 5055.03
    DMS 2075.14
    cumene 963.44
    2-octanol 1482.44
    2-hexanone 3443.12
    octyl acetate 1595.36
    limonene 1671.07
    1,2-dimethoxyethane 4084.57
    ethyl orthosilicate 804.06
    tributyl phosphate 935.75
    diacetone alcohol 3148.07
    N,N-dimethylaniline 1550.01
    acrylonitrile 4159.2
    aniline 4087.29
    1,3-propanediol 2457.93
    bromobenzene 6082.6
    dibromomethane 8131.13
    1,1,2,2-tetrachloroethane 10885.37
    2-methyl-cyclohexyl acetate 1863.41
    tetrabutyl urea 1315.78
    diisobutyl methanol 954.94
    2-phenylethanol 2246.17
    styrene 2356.97
    dioctyl adipate 1481.91
    dimethyl sulfate 2060.9
    ethyl butyrate 2249.43
    methyl lactate 1415.89
    butyl lactate 2075.15
    diethyl carbonate 1248.15
    propanediol butyl ether 2391.28
    triethyl orthoformate 1425.34
    p-tert-butyltoluene 868.94
    methyl 4-tert-butylbenzoate 1993.74
    morpholine 9335.97
    tert-butylamine 3163.07
    n-dodecanol 621.86
    dimethoxymethane 3654.46
    ethylene carbonate 4817.84
    cyrene 1735.68
    2-ethoxyethyl acetate 3075.63
    2-ethylhexyl acetate 2627.27
    1,2,4-trichlorobenzene 4810.41
    4-methylpyridine 10473.88
    dibutyl ether 2069.17
    2,6-dimethyl-4-heptanol 954.94
    DEF 5087.12
    dimethyl isosorbide 2822.35
    tetrachloroethylene 6929.27
    eugenol 1648.55
    triacetin 2504.84
    span 80 1729.99
    1,4-butanediol 1030.13
    1,1-dichloroethane 8549.87
    2-methyl-1-pentanol 2164.43
    methyl formate 2999.36
    2-methyl-1-butanol 3300.18
    n-decane 292.63
    butyronitrile 5126.82
    3,7-dimethyl-1-octanol 1506.02
    1-chlorooctane 1397.96
    1-chlorotetradecane 408.82
    n-nonane 312.28
    undecane 184.78
    tert-butylcyclohexane 408.36
    cyclooctane 520.98
    cyclopentanol 6640.97
    tetrahydropyran 11823.95
    tert-amyl methyl ether 2618.1
    2,5,8-trioxanonane 2119.86
    1-hexene 2126.88
    2-isopropoxyethanol 1774.01
    2,2,2-trifluoroethanol 1502.73
    methyl butyrate 3649.12

    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