2-Propanone, 1-(2-furanylthio)-

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  • Identifiers

    CAS number
    68556-22-9

    Molecular formula
    C7H8O2S

    SMILES
    CC(=O)CSC1=CC=CO1

    Safety labels

  • Odor profile

    Fragrance
    Meaty 67.94%
    Roasted 65.49%
    Sulfurous 54.69%
    Coffee 54.02%
    Nutty 47.53%
    Burnt 45.3%
    Sweet 42.03%
    Savory 40.8%
    Onion 38.52%
    Cooked 37.95%

     

    Flavor
    Sulfury 62.61%
    Roasted 61.78%
    Coffee 58.36%
    Meaty 51.62%
    Nutty 51.4%
    Roast 51.27%
    Onion 50.06%
    Burnt 44.33%
    Cooked 39.57%
    Sulfur 39.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.89 (weak acid)

    Molecular weight
    156.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 97.19 ˚C est.

  • Synonyms

    • 2-Propanone, 1-(2-furanylthio)-
    • 68556-22-9
    • EINECS 271-481-4
    • 2-Furyl-2-oxopropyl thioether
    • DTXSID8071693
    • RefChem:478551
    • DTXCID8046163
    • 1-(2-Furylthio)acetone
    • 1-(furan-2-ylsulfanyl)propan-2-one
    • VMOQMRASANYFMP-UHFFFAOYSA-N
    • 1-[(Furan-2-yl)sulfanyl]propan-2-one
    • NS00063024
    • 68556-22-9

  • Applications

    Chemical name: 2-Propanone, 1-(2-furanylthio)-; CAS number: 68556-22-9. 2-Propanone, 1-(2-furanylthio)- is primarily used as an intermediate in fragrance and flavor chemistry and as a building block for sulfur-containing aroma compounds. It is commonly evaluated as an odorant or fragrance ingredient in perfumery and cosmetics, and as a flavor research intermediate for developing furanyl-thio-containing aroma notes. It also serves as a chemical intermediate in industrial manufacturing for specialty aroma materials, and may be used in coatings/inks as a scent additive in appropriate formulations. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 812.9
    methanol 1283.6
    isopropanol 594.61
    water 38.24
    ethyl acetate 581.04
    n-propanol 488.97
    acetone 1173.19
    n-butanol 421.75
    acetonitrile 1015.71
    DMF 2022.77
    toluene 360.26
    isobutanol 375.45
    1,4-dioxane 1497.47
    methyl acetate 905.48
    THF 1031.75
    2-butanone 881.91
    n-pentanol 310.59
    sec-butanol 446.61
    n-hexane 25.73
    ethylene glycol 433.29
    NMP 1285.88
    cyclohexane 76.95
    DMSO 1881.86
    n-butyl acetate 232.62
    n-octanol 208.21
    chloroform 856.1
    n-propyl acetate 293.82
    acetic acid 544.84
    dichloromethane 1040.27
    cyclohexanone 792.87
    propylene glycol 350.58
    isopropyl acetate 256.45
    DMAc 2414.79
    2-ethoxyethanol 800.5
    isopentanol 319.25
    n-heptane 36.34
    ethyl formate 496.9
    1,2-dichloroethane 529.07
    n-hexanol 237.24
    2-methoxyethanol 1241.31
    isobutyl acetate 167.79
    tetrachloromethane 112.47
    n-pentyl acetate 159.77
    transcutol 1275.2
    n-heptanol 128.5
    ethylbenzene 191.34
    MIBK 267.89
    2-propoxyethanol 552.51
    tert-butanol 602.84
    MTBE 429.72
    2-butoxyethanol 279.99
    propionic acid 412.18
    o-xylene 278.56
    formic acid 315.83
    diethyl ether 473.17
    m-xylene 203.51
    p-xylene 261.54
    chlorobenzene 346.68
    dimethyl carbonate 346.85
    n-octane 17.66
    formamide 621.18
    cyclopentanone 775.53
    2-pentanone 531.62
    anisole 544.81
    cyclopentyl methyl ether 420.45
    gamma-butyrolactone 771.89
    1-methoxy-2-propanol 796.5
    pyridine 825.67
    3-pentanone 523.01
    furfural 889.93
    n-dodecane 24.61
    diethylene glycol 623.59
    diisopropyl ether 99.2
    tert-amyl alcohol 454.73
    acetylacetone 585.51
    n-hexadecane 27.56
    acetophenone 496.97
    methyl propionate 611.52
    isopentyl acetate 193.49
    trichloroethylene 892.84
    n-nonanol 178.23
    cyclohexanol 440.58
    benzyl alcohol 433.29
    2-ethylhexanol 162.07
    isooctanol 105.94
    dipropyl ether 214.29
    1,2-dichlorobenzene 303.86
    ethyl lactate 192.96
    propylene carbonate 387.91
    n-methylformamide 945.92
    2-pentanol 257.84
    n-pentane 31.76
    1-propoxy-2-propanol 358.62
    1-methoxy-2-propyl acetate 307.6
    2-(2-methoxypropoxy) propanol 377.63
    mesitylene 118.71
    ε-caprolactone 561.44
    p-cymene 112.37
    epichlorohydrin 912.2
    1,1,1-trichloroethane 454.47
    2-aminoethanol 532.95
    morpholine-4-carbaldehyde 1659.45
    sulfolane 837.21
    2,2,4-trimethylpentane 23.55
    2-methyltetrahydrofuran 667.99
    n-hexyl acetate 266.41
    isooctane 14.09
    2-(2-butoxyethoxy)ethanol 457.04
    sec-butyl acetate 181.48
    tert-butyl acetate 234.68
    decalin 44.28
    glycerin 500.32
    diglyme 875.63
    acrylic acid 389.15
    isopropyl myristate 127.84
    n-butyric acid 373.99
    acetyl acetate 331.93
    di(2-ethylhexyl) phthalate 129.88
    ethyl propionate 295.64
    nitromethane 1179.39
    1,2-diethoxyethane 466.14
    benzonitrile 476.48
    trioctyl phosphate 92.92
    1-bromopropane 297.29
    gamma-valerolactone 1128.17
    n-decanol 141.85
    triethyl phosphate 132.51
    4-methyl-2-pentanol 136.8
    propionitrile 566.77
    vinylene carbonate 440.63
    1,1,2-trichlorotrifluoroethane 621.37
    DMS 313.64
    cumene 125.37
    2-octanol 110.55
    2-hexanone 362.74
    octyl acetate 166.39
    limonene 162.28
    1,2-dimethoxyethane 1318.41
    ethyl orthosilicate 130.72
    tributyl phosphate 119.47
    diacetone alcohol 346.49
    N,N-dimethylaniline 409.81
    acrylonitrile 746.92
    aniline 449.11
    1,3-propanediol 605.5
    bromobenzene 338.16
    dibromomethane 553.33
    1,1,2,2-tetrachloroethane 685.96
    2-methyl-cyclohexyl acetate 190.48
    tetrabutyl urea 200.05
    diisobutyl methanol 100.68
    2-phenylethanol 284.5
    styrene 260.9
    dioctyl adipate 189.29
    dimethyl sulfate 517.32
    ethyl butyrate 234.34
    methyl lactate 330.39
    butyl lactate 164.88
    diethyl carbonate 174.49
    propanediol butyl ether 326.09
    triethyl orthoformate 172.85
    p-tert-butyltoluene 101.41
    methyl 4-tert-butylbenzoate 265.67
    morpholine 1360.23
    tert-butylamine 351.81
    n-dodecanol 115.8
    dimethoxymethane 979.75
    ethylene carbonate 363.74
    cyrene 357.86
    2-ethoxyethyl acetate 285.22
    2-ethylhexyl acetate 164.19
    1,2,4-trichlorobenzene 382.92
    4-methylpyridine 879.16
    dibutyl ether 219.58
    2,6-dimethyl-4-heptanol 100.68
    DEF 848.82
    dimethyl isosorbide 492.86
    tetrachloroethylene 425.78
    eugenol 287.75
    triacetin 317.77
    span 80 257.7
    1,4-butanediol 315.57
    1,1-dichloroethane 549.05
    2-methyl-1-pentanol 245.69
    methyl formate 718.44
    2-methyl-1-butanol 321.83
    n-decane 34.27
    butyronitrile 503.44
    3,7-dimethyl-1-octanol 192.66
    1-chlorooctane 123.5
    1-chlorotetradecane 63.32
    n-nonane 31.03
    undecane 28.19
    tert-butylcyclohexane 37.02
    cyclooctane 24.45
    cyclopentanol 415.31
    tetrahydropyran 781.75
    tert-amyl methyl ether 338.46
    2,5,8-trioxanonane 701.48
    1-hexene 116.64
    2-isopropoxyethanol 466.84
    2,2,2-trifluoroethanol 234.04
    methyl butyrate 422.47

    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