R-1-Propenyl 2-propenesulfinothioate

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  • Identifiers

    CAS number
    136516-39-7

    Molecular formula
    C6H10OS2

    SMILES
    C/C=C\SS(=O)CC=C

    Safety labels

  • Odor profile

    Fragrance
    Onion 77.36%
    Garlic 72.58%
    Sulfurous 63.71%
    Alliaceous 61.21%
    Pungent 59.98%
    Roasted 41.23%
    Cooked 40.97%
    Radish 39.13%
    Savory 38.6%
    Metallic 28.03%

     

    Flavor
    Garlic 52.1%
    Onion 51.17%
    Alliaceous 45.36%
    Sulfurous 44.14%
    Horseradish 36.56%
    Mustard 35.95%
    Cooked 33.35%
    Roasted 29.17%
    Sulfur 28.6%
    Metallic 27.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.17 (neutral)

    Molecular weight
    162.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 113.64 ˚C est.

  • Synonyms

    • R-1-Propenyl 2-propenesulfinothioate
    • SCHEMBL7030687
    • (1Z)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
    • DTXSID701206947
    • 136516-39-7
    • S-[(1Z)-Prop-1-en-1-yl] prop-2-ene-1-sulfinothioate
    • 2-Propene-1-sulfinothioic acid, S-(1Z)-1-propenyl ester
    • 136516-39-7

  • Applications

    R-1-Propenyl 2-propenesulfinothioate (CAS 136516-39-7) is typically used as a specialized intermediate in organic synthesis, and in fragrance chemistry as a potential odorant component or fixative; in cosmetics and personal care it may serve as a fragrance-related building block, while in household products it can function as a reactive sulfur-containing additive. In industrial manufacturing it is considered a precursor to sulfur-containing specialty chemicals, and in polymers/plastics, coatings and inks, and adhesives it may participate in formulation or crosslinking through its sulfur functionality. Its roles are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 222.77
    methanol 285.51
    isopropanol 180.09
    water 2.52
    ethyl acetate 183.97
    n-propanol 188.19
    acetone 360.53
    n-butanol 187.5
    acetonitrile 233.35
    DMF 894.42
    toluene 219.49
    isobutanol 152.43
    1,4-dioxane 422.62
    methyl acetate 235.9
    THF 560.18
    2-butanone 296.96
    n-pentanol 152.35
    sec-butanol 182.94
    n-hexane 47.53
    ethylene glycol 116.89
    NMP 831.4
    cyclohexane 127.25
    DMSO 722.47
    n-butyl acetate 247.51
    n-octanol 153.63
    chloroform 582.93
    n-propyl acetate 164.05
    acetic acid 272.11
    dichloromethane 439.0
    cyclohexanone 584.98
    propylene glycol 129.91
    isopropyl acetate 140.55
    DMAc 607.73
    2-ethoxyethanol 222.48
    isopentanol 152.99
    n-heptane 62.33
    ethyl formate 172.96
    1,2-dichloroethane 316.52
    n-hexanol 226.24
    2-methoxyethanol 366.68
    isobutyl acetate 120.79
    tetrachloromethane 130.89
    n-pentyl acetate 162.93
    transcutol 668.77
    n-heptanol 120.42
    ethylbenzene 131.52
    MIBK 178.7
    2-propoxyethanol 340.27
    tert-butanol 229.21
    MTBE 194.17
    2-butoxyethanol 188.41
    propionic acid 211.65
    o-xylene 183.27
    formic acid 102.08
    diethyl ether 179.9
    m-xylene 173.93
    p-xylene 156.59
    chlorobenzene 289.98
    dimethyl carbonate 134.25
    n-octane 29.9
    formamide 156.0
    cyclopentanone 601.23
    2-pentanone 253.49
    anisole 250.32
    cyclopentyl methyl ether 301.93
    gamma-butyrolactone 552.4
    1-methoxy-2-propanol 294.7
    pyridine 450.61
    3-pentanone 218.63
    furfural 618.11
    n-dodecane 27.86
    diethylene glycol 309.68
    diisopropyl ether 79.43
    tert-amyl alcohol 205.11
    acetylacetone 316.67
    n-hexadecane 31.96
    acetophenone 277.6
    methyl propionate 201.55
    isopentyl acetate 221.36
    trichloroethylene 620.32
    n-nonanol 136.92
    cyclohexanol 286.34
    benzyl alcohol 211.13
    2-ethylhexanol 173.58
    isooctanol 104.24
    dipropyl ether 163.27
    1,2-dichlorobenzene 306.35
    ethyl lactate 136.89
    propylene carbonate 321.55
    n-methylformamide 310.11
    2-pentanol 146.29
    n-pentane 52.34
    1-propoxy-2-propanol 285.96
    1-methoxy-2-propyl acetate 265.04
    2-(2-methoxypropoxy) propanol 245.21
    mesitylene 135.75
    ε-caprolactone 399.21
    p-cymene 128.22
    epichlorohydrin 457.25
    1,1,1-trichloroethane 343.59
    2-aminoethanol 155.37
    morpholine-4-carbaldehyde 683.24
    sulfolane 807.27
    2,2,4-trimethylpentane 34.37
    2-methyltetrahydrofuran 405.43
    n-hexyl acetate 246.78
    isooctane 28.89
    2-(2-butoxyethoxy)ethanol 295.61
    sec-butyl acetate 125.35
    tert-butyl acetate 187.98
    decalin 64.62
    glycerin 195.04
    diglyme 477.4
    acrylic acid 232.6
    isopropyl myristate 124.57
    n-butyric acid 241.97
    acetyl acetate 149.57
    di(2-ethylhexyl) phthalate 126.65
    ethyl propionate 145.89
    nitromethane 473.76
    1,2-diethoxyethane 235.44
    benzonitrile 326.18
    trioctyl phosphate 96.93
    1-bromopropane 198.72
    gamma-valerolactone 682.52
    n-decanol 112.28
    triethyl phosphate 120.55
    4-methyl-2-pentanol 97.66
    propionitrile 217.25
    vinylene carbonate 333.09
    1,1,2-trichlorotrifluoroethane 402.76
    DMS 213.75
    cumene 102.22
    2-octanol 104.1
    2-hexanone 209.33
    octyl acetate 146.12
    limonene 194.08
    1,2-dimethoxyethane 396.58
    ethyl orthosilicate 117.44
    tributyl phosphate 115.87
    diacetone alcohol 249.75
    N,N-dimethylaniline 203.05
    acrylonitrile 305.8
    aniline 228.41
    1,3-propanediol 193.68
    bromobenzene 298.61
    dibromomethane 315.09
    1,1,2,2-tetrachloroethane 525.48
    2-methyl-cyclohexyl acetate 195.65
    tetrabutyl urea 178.55
    diisobutyl methanol 121.31
    2-phenylethanol 244.02
    styrene 167.12
    dioctyl adipate 163.27
    dimethyl sulfate 253.75
    ethyl butyrate 180.58
    methyl lactate 191.76
    butyl lactate 178.3
    diethyl carbonate 131.48
    propanediol butyl ether 254.91
    triethyl orthoformate 142.91
    p-tert-butyltoluene 126.27
    methyl 4-tert-butylbenzoate 246.0
    morpholine 465.66
    tert-butylamine 155.63
    n-dodecanol 95.69
    dimethoxymethane 332.8
    ethylene carbonate 248.25
    cyrene 270.28
    2-ethoxyethyl acetate 193.78
    2-ethylhexyl acetate 187.77
    1,2,4-trichlorobenzene 358.39
    4-methylpyridine 437.24
    dibutyl ether 160.61
    2,6-dimethyl-4-heptanol 121.31
    DEF 343.19
    dimethyl isosorbide 414.76
    tetrachloroethylene 358.39
    eugenol 254.87
    triacetin 249.76
    span 80 251.65
    1,4-butanediol 111.23
    1,1-dichloroethane 301.44
    2-methyl-1-pentanol 138.24
    methyl formate 268.5
    2-methyl-1-butanol 155.16
    n-decane 41.19
    butyronitrile 231.73
    3,7-dimethyl-1-octanol 159.73
    1-chlorooctane 125.17
    1-chlorotetradecane 66.0
    n-nonane 40.63
    undecane 32.77
    tert-butylcyclohexane 52.69
    cyclooctane 51.75
    cyclopentanol 286.44
    tetrahydropyran 411.32
    tert-amyl methyl ether 183.06
    2,5,8-trioxanonane 369.7
    1-hexene 114.32
    2-isopropoxyethanol 171.76
    2,2,2-trifluoroethanol 120.86
    methyl butyrate 210.79

    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