3-(Allyldisulfanyl)butan-2-one

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  • Identifiers

    CAS number
    1838169-65-5

    Molecular formula
    C7H12OS2

    SMILES
    CC(C(=O)C)SSCC=C

    Safety labels

  • Odor profile

    Fragrance
    Onion 73.73%
    Sulfurous 67.73%
    Garlic 59.67%
    Alliaceous 55.2%
    Sweet 49.42%
    Meaty 45.37%
    Roasted 43.07%
    Savory 41.4%
    Cooked 38.99%
    Green 35.94%

     

    Flavor
    Onion 69.59%
    Garlic 58.52%
    Sulfurous 48.06%
    Alliaceous 42.51%
    Cooked 40.55%
    Cabbage 36.02%
    Sulfury 33.17%
    Roasted 32.31%
    Metallic 31.66%
    Meaty 31.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.18 (neutral)

    Molecular weight
    176.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    242°C

    Flash point

    • 89.8 ˚C est.

  • Synonyms

    • Fema No. 4843
    • 3-(Allyldithio)butan-2-one
    • 0130OGA1VE
    • 3-(Allyldisulfanyl)butan-2-one
    • 3-(2-Propen-1-yldithio)-2-butanone
    • UNII-0130OGA1VE
    • 1838169-65-5
    • 1838169-65-5

  • Applications

    Chemical name: 3-(Allyldisulfanyl)butan-2-one; CAS number: 1838169-65-5. This organosulfur compound, featuring a disulfanyl group and an allyl moiety, is commonly used as an intermediate in organic synthesis. In fragrance applications, it may be evaluated as a fragrance intermediate or odorant precursor. In polymer and plastics processing, the allyl functionality allows incorporation into polymer networks, so it may serve as a reactive intermediate or crosslinker for sulfur-containing formulations. In coatings and inks, it can function as a functional additive enabling sulfur–thiol/disulfide chemistry during curing or adhesion. In industrial manufacturing, it can be used as a general sulfur-containing intermediate to access related compounds for specialty chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 364.23
    methanol 393.51
    isopropanol 325.99
    water 1.05
    ethyl acetate 756.01
    n-propanol 338.56
    acetone 1231.57
    n-butanol 305.8
    acetonitrile 810.37
    DMF 1519.2
    toluene 905.16
    isobutanol 276.61
    1,4-dioxane 1598.56
    methyl acetate 911.42
    THF 1360.23
    2-butanone 1081.09
    n-pentanol 250.67
    sec-butanol 392.07
    n-hexane 53.77
    ethylene glycol 110.07
    NMP 1665.9
    cyclohexane 211.64
    DMSO 1363.44
    n-butyl acetate 562.27
    n-octanol 213.82
    chloroform 2085.26
    n-propyl acetate 439.42
    acetic acid 491.13
    dichloromethane 1605.04
    cyclohexanone 1871.28
    propylene glycol 175.98
    isopropyl acetate 441.69
    DMAc 1474.16
    2-ethoxyethanol 498.24
    isopentanol 288.43
    n-heptane 57.18
    ethyl formate 484.54
    1,2-dichloroethane 934.44
    n-hexanol 333.29
    2-methoxyethanol 753.62
    isobutyl acetate 285.51
    tetrachloromethane 409.7
    n-pentyl acetate 375.39
    transcutol 2000.49
    n-heptanol 160.3
    ethylbenzene 347.83
    MIBK 422.18
    2-propoxyethanol 591.45
    tert-butanol 474.7
    MTBE 592.54
    2-butoxyethanol 317.39
    propionic acid 455.85
    o-xylene 547.82
    formic acid 149.82
    diethyl ether 516.85
    m-xylene 490.9
    p-xylene 464.25
    chlorobenzene 979.21
    dimethyl carbonate 267.6
    n-octane 25.82
    formamide 286.51
    cyclopentanone 1623.42
    2-pentanone 729.43
    anisole 771.78
    cyclopentyl methyl ether 792.59
    gamma-butyrolactone 1378.11
    1-methoxy-2-propanol 571.48
    pyridine 1496.25
    3-pentanone 653.34
    furfural 1691.99
    n-dodecane 22.94
    diethylene glycol 465.6
    diisopropyl ether 179.07
    tert-amyl alcohol 465.06
    acetylacetone 974.34
    n-hexadecane 27.7
    acetophenone 764.5
    methyl propionate 576.59
    isopentyl acetate 496.48
    trichloroethylene 2270.7
    n-nonanol 188.14
    cyclohexanol 654.31
    benzyl alcohol 542.23
    2-ethylhexanol 251.92
    isooctanol 143.75
    dipropyl ether 267.88
    1,2-dichlorobenzene 878.55
    ethyl lactate 210.58
    propylene carbonate 771.81
    n-methylformamide 566.39
    2-pentanol 255.2
    n-pentane 52.26
    1-propoxy-2-propanol 462.63
    1-methoxy-2-propyl acetate 640.62
    2-(2-methoxypropoxy) propanol 467.11
    mesitylene 296.88
    ε-caprolactone 1268.46
    p-cymene 210.09
    epichlorohydrin 1383.74
    1,1,1-trichloroethane 1353.33
    2-aminoethanol 196.26
    morpholine-4-carbaldehyde 1740.48
    sulfolane 1701.35
    2,2,4-trimethylpentane 42.98
    2-methyltetrahydrofuran 1211.56
    n-hexyl acetate 546.12
    isooctane 30.19
    2-(2-butoxyethoxy)ethanol 583.27
    sec-butyl acetate 327.39
    tert-butyl acetate 524.96
    decalin 95.52
    glycerin 248.62
    diglyme 1097.57
    acrylic acid 419.02
    isopropyl myristate 219.99
    n-butyric acid 558.17
    acetyl acetate 572.05
    di(2-ethylhexyl) phthalate 220.56
    ethyl propionate 348.73
    nitromethane 1311.37
    1,2-diethoxyethane 720.0
    benzonitrile 929.78
    trioctyl phosphate 142.89
    1-bromopropane 506.47
    gamma-valerolactone 2130.2
    n-decanol 140.53
    triethyl phosphate 218.81
    4-methyl-2-pentanol 157.81
    propionitrile 571.99
    vinylene carbonate 852.9
    1,1,2-trichlorotrifluoroethane 969.22
    DMS 554.1
    cumene 205.73
    2-octanol 143.25
    2-hexanone 528.0
    octyl acetate 263.98
    limonene 348.2
    1,2-dimethoxyethane 1002.41
    ethyl orthosilicate 214.29
    tributyl phosphate 202.43
    diacetone alcohol 546.55
    N,N-dimethylaniline 470.65
    acrylonitrile 755.7
    aniline 759.09
    1,3-propanediol 294.84
    bromobenzene 1040.7
    dibromomethane 1025.58
    1,1,2,2-tetrachloroethane 1575.0
    2-methyl-cyclohexyl acetate 388.65
    tetrabutyl urea 271.17
    diisobutyl methanol 158.42
    2-phenylethanol 485.1
    styrene 509.09
    dioctyl adipate 320.5
    dimethyl sulfate 489.1
    ethyl butyrate 374.15
    methyl lactate 310.73
    butyl lactate 319.48
    diethyl carbonate 276.25
    propanediol butyl ether 413.48
    triethyl orthoformate 295.77
    p-tert-butyltoluene 213.87
    methyl 4-tert-butylbenzoate 467.01
    morpholine 1504.03
    tert-butylamine 288.21
    n-dodecanol 111.66
    dimethoxymethane 632.83
    ethylene carbonate 660.98
    cyrene 556.53
    2-ethoxyethyl acetate 632.64
    2-ethylhexyl acetate 426.35
    1,2,4-trichlorobenzene 1054.25
    4-methylpyridine 1749.96
    dibutyl ether 315.34
    2,6-dimethyl-4-heptanol 158.42
    DEF 840.04
    dimethyl isosorbide 812.7
    tetrachloroethylene 1064.51
    eugenol 451.79
    triacetin 614.23
    span 80 428.19
    1,4-butanediol 143.83
    1,1-dichloroethane 1121.41
    2-methyl-1-pentanol 266.9
    methyl formate 512.5
    2-methyl-1-butanol 297.19
    n-decane 39.58
    butyronitrile 578.15
    3,7-dimethyl-1-octanol 239.71
    1-chlorooctane 183.21
    1-chlorotetradecane 76.77
    n-nonane 38.49
    undecane 29.02
    tert-butylcyclohexane 74.73
    cyclooctane 69.49
    cyclopentanol 525.67
    tetrahydropyran 1266.57
    tert-amyl methyl ether 482.3
    2,5,8-trioxanonane 766.57
    1-hexene 206.75
    2-isopropoxyethanol 375.14
    2,2,2-trifluoroethanol 224.79
    methyl butyrate 523.25

    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