1-(2-Furfurylthio)propanone

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  • Identifiers

    CAS number
    58066-86-7

    Molecular formula
    C8H10O2S

    SMILES
    CC(=O)CSCC1=CC=CO1

  • Odor profile

    Roasted 69.16%
    Meaty 63.54%
    Coffee 59.72%
    Sulfurous 55.74%
    Nutty 50.92%
    Onion 45.79%
    Burnt 45.79%
    Savory 43.5%
    Cooked 40.4%
    Alliaceous 35.36%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    5.32 (weak acid)

    Molecular weight
    170.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point est.
    99.97 ˚C

    Solubility expt.

    • Insoluble in water; Soluble in organic solvents
    • Soluble (in ethanol)

  • Synonyms

    • 58066-86-7
    • (Furfurylthio)acetone
    • (2-Furfurylthio)acetone
    • 1-(2-furfurylthio)propanone
    • 1-(furan-2-ylmethylsulfanyl)propan-2-one
    • Fema No. 4676
    • 82RWM3F7T1
    • 1-((Furan-2-ylmethyl)thio)propan-2-one
    • 2-Propanone, 1-[(2-furanylmethyl)thio]-
    • 1-((2-Furylmethyl)sulfanyl)acetone
    • NSC-16481
    • DTXSID00866668
    • 1-(2-furanylmethylthio)-2-propanone
    • NSC 16481
    • 2-Propanone, 1-((2-furanylmethyl)thio)-(furfurylthio)acetone
    • 2-Propanone, 1-((2-furanylmethyl)thio)-
    • NSC16481
    • 1-[(furan-2-ylmethyl)sulfanyl]propan-2-one
    • UNII-82RWM3F7T1
    • SCHEMBL11334227
    • DTXCID10814933
    • WWWHLSMCOBIZNV-UHFFFAOYSA-N
    • MFCD02683098
    • 1-(2-FURFURYLTHIO)-PROPANONE
    • AKOS008907048
    • CS-0363276
    • NS00126498
    • G66093
    • 611-617-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 763.41
    methanol 1143.79
    isopropanol 513.57
    water 36.63
    ethyl acetate 437.6
    n-propanol 515.22
    acetone 1567.1
    n-butanol 391.54
    acetonitrile 826.46
    DMF 2331.01
    toluene 230.1
    isobutanol 358.92
    1,4-dioxane 1463.01
    methyl acetate 688.27
    THF 1346.8
    2-butanone 751.57
    n-pentanol 294.27
    sec-butanol 379.87
    n-hexane 25.13
    ethylene glycol 645.41
    NMP 1836.8
    cyclohexane 65.34
    DMSO 2219.39
    n-butyl acetate 187.62
    n-octanol 175.74
    chloroform 1032.71
    n-propyl acetate 250.61
    acetic acid 1484.2
    dichloromethane 908.14
    cyclohexanone 937.8
    propylene glycol 597.39
    isopropyl acetate 220.94
    DMAc 2044.73
    2-ethoxyethanol 831.86
    isopentanol 313.09
    n-heptane 22.83
    ethyl formate 310.95
    1,2-dichloroethane 578.42
    n-hexanol 220.37
    2-methoxyethanol 1398.59
    isobutyl acetate 174.29
    tetrachloromethane 107.07
    n-pentyl acetate 161.53
    transcutol 2783.92
    n-heptanol 105.13
    ethylbenzene 98.03
    MIBK 243.75
    2-propoxyethanol 557.16
    tert-butanol 566.46
    MTBE 357.53
    2-butoxyethanol 278.83
    propionic acid 701.7
    o-xylene 171.2
    formic acid 897.68
    diethyl ether 427.71
    m-xylene 154.57
    p-xylene 135.01
    chlorobenzene 352.1
    dimethyl carbonate 309.74
    n-octane 9.3
    formamide 1109.18
    cyclopentanone 1107.37
    2-pentanone 443.12
    anisole 388.13
    cyclopentyl methyl ether 588.35
    gamma-butyrolactone 1109.21
    1-methoxy-2-propanol 880.24
    pyridine 873.34
    3-pentanone 432.58
    furfural 1187.36
    n-dodecane 12.79
    diethylene glycol 731.77
    diisopropyl ether 100.44
    tert-amyl alcohol 391.6
    acetylacetone 634.76
    n-hexadecane 14.54
    acetophenone 385.25
    methyl propionate 479.97
    isopentyl acetate 183.98
    trichloroethylene 1215.14
    n-nonanol 148.11
    cyclohexanol 511.19
    benzyl alcohol 358.62
    2-ethylhexanol 130.99
    isooctanol 88.25
    dipropyl ether 160.87
    1,2-dichlorobenzene 307.54
    ethyl lactate 196.91
    propylene carbonate 490.44
    n-methylformamide 949.63
    2-pentanol 237.15
    n-pentane 25.58
    1-propoxy-2-propanol 352.64
    1-methoxy-2-propyl acetate 309.18
    2-(2-methoxypropoxy) propanol 431.58
    mesitylene 90.22
    ε-caprolactone 679.24
    p-cymene 67.65
    epichlorohydrin 1074.62
    1,1,1-trichloroethane 432.74
    2-aminoethanol 722.9
    morpholine-4-carbaldehyde 1832.64
    sulfolane 1280.74
    2,2,4-trimethylpentane 21.89
    2-methyltetrahydrofuran 783.34
    n-hexyl acetate 317.65
    isooctane 13.42
    2-(2-butoxyethoxy)ethanol 634.73
    sec-butyl acetate 166.13
    tert-butyl acetate 256.03
    decalin 33.52
    glycerin 997.86
    diglyme 1084.51
    acrylic acid 825.11
    isopropyl myristate 110.39
    n-butyric acid 508.43
    acetyl acetate 301.21
    di(2-ethylhexyl) phthalate 137.89
    ethyl propionate 223.77
    nitromethane 2123.44
    1,2-diethoxyethane 465.06
    benzonitrile 391.91
    trioctyl phosphate 86.22
    1-bromopropane 230.4
    gamma-valerolactone 1562.69
    n-decanol 109.0
    triethyl phosphate 113.66
    4-methyl-2-pentanol 129.07
    propionitrile 391.05
    vinylene carbonate 560.37
    1,1,2-trichlorotrifluoroethane 1101.17
    DMS 352.98
    cumene 73.76
    2-octanol 81.17
    2-hexanone 295.18
    octyl acetate 148.84
    limonene 112.19
    1,2-dimethoxyethane 1028.27
    ethyl orthosilicate 109.61
    tributyl phosphate 117.67
    diacetone alcohol 400.94
    N,N-dimethylaniline 264.27
    acrylonitrile 590.27
    aniline 463.75
    1,3-propanediol 662.38
    bromobenzene 294.79
    dibromomethane 453.51
    1,1,2,2-tetrachloroethane 874.55
    2-methyl-cyclohexyl acetate 173.06
    tetrabutyl urea 181.0
    diisobutyl methanol 79.05
    2-phenylethanol 233.0
    styrene 144.95
    dioctyl adipate 201.12
    dimethyl sulfate 552.71
    ethyl butyrate 156.24
    methyl lactate 376.37
    butyl lactate 180.36
    diethyl carbonate 126.55
    propanediol butyl ether 474.66
    triethyl orthoformate 145.78
    p-tert-butyltoluene 64.65
    methyl 4-tert-butylbenzoate 272.74
    morpholine 1517.83
    tert-butylamine 312.19
    n-dodecanol 84.7
    dimethoxymethane 842.03
    ethylene carbonate 415.56
    cyrene 438.26
    2-ethoxyethyl acetate 331.5
    2-ethylhexyl acetate 147.29
    1,2,4-trichlorobenzene 446.02
    4-methylpyridine 722.41
    dibutyl ether 193.4
    2,6-dimethyl-4-heptanol 79.05
    DEF 665.39
    dimethyl isosorbide 534.57
    tetrachloroethylene 564.56
    eugenol 289.41
    triacetin 438.34
    span 80 352.56
    1,4-butanediol 346.25
    1,1-dichloroethane 515.25
    2-methyl-1-pentanol 235.47
    methyl formate 697.01
    2-methyl-1-butanol 319.77
    n-decane 20.8
    butyronitrile 327.31
    3,7-dimethyl-1-octanol 153.24
    1-chlorooctane 96.08
    1-chlorotetradecane 40.75
    n-nonane 18.36
    undecane 15.71
    tert-butylcyclohexane 28.35
    cyclooctane 19.57
    cyclopentanol 539.95
    tetrahydropyran 888.32
    tert-amyl methyl ether 279.29
    2,5,8-trioxanonane 761.84
    1-hexene 100.04
    2-isopropoxyethanol 472.48
    2,2,2-trifluoroethanol 508.97
    methyl butyrate 299.71

    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