2-Furfuryl 2-oxo-3-butyl disulfide

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  • Identifiers

    CAS number
    159113-17-4

    Molecular formula
    C9H12O2S2

    SMILES
    CC(C(=O)C)SSCC1=CC=CO1

    Safety labels

  • Odor profile

    Fragrance
    Meaty 69.23%
    Roasted 66.42%
    Sulfurous 56.45%
    Sweet 47.83%
    Coffee 47.78%
    Onion 47.72%
    Nutty 46.65%
    Savory 43.11%
    Cooked 38.91%
    Burnt 35.36%

     

    Flavor
    Roasted 60.39%
    Sulfury 58.22%
    Onion 56.63%
    Meaty 55.99%
    Cooked 44.25%
    Cabbage 38.51%
    Sulfurous 37.79%
    Coffee 36.87%
    Burnt 34.54%
    Garlic 34.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.18 (neutral)

    Molecular weight
    216.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    317°C

    Flash point

    • 127.4 ˚C est.

  • Synonyms

    • 2-furfuryl 2-oxo-3-butyl disulfide
    • 3-((furan-2-ylmethyl)disulfanyl)butan-2-one
    • 159113-17-4
    • 3-{[(furan-2-yl)methyl]disulfanyl}butan-2-one
    • SCHEMBL25385023
    • LOGIPTDAOGQBBJ-UHFFFAOYSA-N
    • DTXSID501019798
    • 2-furfuryl 3-oxo-2-butyl disulfide
    • NS00123241
    • 159113-17-4

  • Applications

    2-Furfuryl 2-oxo-3-butyl disulfide (CAS 159113-17-4) is a sulfur-containing specialty intermediate with potential applications in polymers and coatings. It may be used as an intermediate for the synthesis of sulfur-containing compounds and is considered as an odorant or fragrance precursor in perfumery or personal-care formulations to impart characterful notes; it can function as a processing or crosslinking additive in polymers, coatings, and inks; and it could be evaluated for niche cosmetic or household product formulations under applicable regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 231.43
    methanol 287.41
    isopropanol 175.58
    water 1.01
    ethyl acetate 669.74
    n-propanol 184.69
    acetone 1067.83
    n-butanol 146.05
    acetonitrile 685.89
    DMF 1765.81
    toluene 539.73
    isobutanol 145.53
    1,4-dioxane 2137.65
    methyl acetate 883.22
    THF 1188.66
    2-butanone 843.26
    n-pentanol 141.29
    sec-butanol 193.39
    n-hexane 8.39
    ethylene glycol 135.52
    NMP 1135.57
    cyclohexane 51.37
    DMSO 1515.4
    n-butyl acetate 265.56
    n-octanol 85.77
    chloroform 1932.9
    n-propyl acetate 308.42
    acetic acid 427.97
    dichloromethane 1684.25
    cyclohexanone 1123.08
    propylene glycol 195.21
    isopropyl acetate 330.59
    DMAc 1873.89
    2-ethoxyethanol 716.84
    isopentanol 146.06
    n-heptane 10.3
    ethyl formate 369.0
    1,2-dichloroethane 919.48
    n-hexanol 121.84
    2-methoxyethanol 1013.29
    isobutyl acetate 201.64
    tetrachloromethane 169.74
    n-pentyl acetate 169.84
    transcutol 2596.74
    n-heptanol 66.73
    ethylbenzene 157.92
    MIBK 270.32
    2-propoxyethanol 460.95
    tert-butanol 286.81
    MTBE 393.04
    2-butoxyethanol 217.76
    propionic acid 307.37
    o-xylene 267.72
    formic acid 205.97
    diethyl ether 360.33
    m-xylene 224.84
    p-xylene 229.34
    chlorobenzene 608.69
    dimethyl carbonate 340.69
    n-octane 5.31
    formamide 486.46
    cyclopentanone 1043.64
    2-pentanone 461.15
    anisole 692.4
    cyclopentyl methyl ether 534.25
    gamma-butyrolactone 1076.32
    1-methoxy-2-propanol 633.8
    pyridine 1396.49
    3-pentanone 492.87
    furfural 1521.59
    n-dodecane 7.08
    diethylene glycol 531.25
    diisopropyl ether 93.34
    tert-amyl alcohol 267.1
    acetylacetone 903.06
    n-hexadecane 8.48
    acetophenone 582.1
    methyl propionate 570.06
    isopentyl acetate 263.9
    trichloroethylene 2255.28
    n-nonanol 83.17
    cyclohexanol 296.99
    benzyl alcohol 435.48
    2-ethylhexanol 100.09
    isooctanol 62.9
    dipropyl ether 124.85
    1,2-dichlorobenzene 551.34
    ethyl lactate 181.71
    propylene carbonate 521.51
    n-methylformamide 615.41
    2-pentanol 107.3
    n-pentane 8.84
    1-propoxy-2-propanol 297.76
    1-methoxy-2-propyl acetate 454.74
    2-(2-methoxypropoxy) propanol 406.63
    mesitylene 127.7
    ε-caprolactone 816.14
    p-cymene 86.01
    epichlorohydrin 1531.78
    1,1,1-trichloroethane 900.19
    2-aminoethanol 209.07
    morpholine-4-carbaldehyde 2047.48
    sulfolane 1172.96
    2,2,4-trimethylpentane 13.04
    2-methyltetrahydrofuran 816.48
    n-hexyl acetate 256.36
    isooctane 8.56
    2-(2-butoxyethoxy)ethanol 549.63
    sec-butyl acetate 236.63
    tert-butyl acetate 372.45
    decalin 28.89
    glycerin 353.7
    diglyme 1142.93
    acrylic acid 352.82
    isopropyl myristate 109.94
    n-butyric acid 317.82
    acetyl acetate 489.2
    di(2-ethylhexyl) phthalate 128.85
    ethyl propionate 285.55
    nitromethane 1591.95
    1,2-diethoxyethane 625.73
    benzonitrile 574.4
    trioctyl phosphate 70.05
    1-bromopropane 294.2
    gamma-valerolactone 2144.36
    n-decanol 62.91
    triethyl phosphate 147.14
    4-methyl-2-pentanol 77.07
    propionitrile 347.96
    vinylene carbonate 628.9
    1,1,2-trichlorotrifluoroethane 1119.95
    DMS 446.84
    cumene 94.75
    2-octanol 53.8
    2-hexanone 324.02
    octyl acetate 133.92
    limonene 127.28
    1,2-dimethoxyethane 1159.79
    ethyl orthosilicate 137.88
    tributyl phosphate 109.91
    diacetone alcohol 426.75
    N,N-dimethylaniline 351.75
    acrylonitrile 580.55
    aniline 603.24
    1,3-propanediol 280.85
    bromobenzene 655.09
    dibromomethane 802.55
    1,1,2,2-tetrachloroethane 1539.06
    2-methyl-cyclohexyl acetate 225.71
    tetrabutyl urea 156.86
    diisobutyl methanol 66.95
    2-phenylethanol 276.88
    styrene 268.65
    dioctyl adipate 189.03
    dimethyl sulfate 621.68
    ethyl butyrate 212.02
    methyl lactate 305.36
    butyl lactate 162.14
    diethyl carbonate 179.23
    propanediol butyl ether 291.71
    triethyl orthoformate 187.32
    p-tert-butyltoluene 85.53
    methyl 4-tert-butylbenzoate 293.04
    morpholine 1839.2
    tert-butylamine 143.34
    n-dodecanol 50.67
    dimethoxymethane 922.61
    ethylene carbonate 495.58
    cyrene 462.41
    2-ethoxyethyl acetate 455.03
    2-ethylhexyl acetate 221.08
    1,2,4-trichlorobenzene 736.77
    4-methylpyridine 1247.33
    dibutyl ether 149.53
    2,6-dimethyl-4-heptanol 66.95
    DEF 707.13
    dimethyl isosorbide 626.17
    tetrachloroethylene 848.62
    eugenol 307.58
    triacetin 461.74
    span 80 280.78
    1,4-butanediol 150.58
    1,1-dichloroethane 833.4
    2-methyl-1-pentanol 147.99
    methyl formate 519.76
    2-methyl-1-butanol 143.25
    n-decane 11.02
    butyronitrile 286.75
    3,7-dimethyl-1-octanol 108.68
    1-chlorooctane 68.19
    1-chlorotetradecane 30.76
    n-nonane 9.31
    undecane 8.45
    tert-butylcyclohexane 21.4
    cyclooctane 14.25
    cyclopentanol 275.82
    tetrahydropyran 1011.02
    tert-amyl methyl ether 293.7
    2,5,8-trioxanonane 797.54
    1-hexene 51.11
    2-isopropoxyethanol 433.57
    2,2,2-trifluoroethanol 240.79
    methyl butyrate 348.66

    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