4-Furfurylthio-2-pentanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    180031-78-1

    Molecular formula
    C10H14O2S

    SMILES
    CC(CC(=O)C)SCC1=CC=CO1

  • Odor profile

    Fragrance
    Roasted 75.18%
    Meaty 73.14%
    Coffee 54.25%
    Sulfurous 47.4%
    Burnt 46.57%
    Nutty 46.19%
    Savory 41.27%
    Cooked 39.09%
    Beefy 36.15%
    Onion 33.56%

     

    Flavor
    Sulfury 57.78%
    Roasted 53.92%
    Meaty 49.0%
    Onion 40.67%
    Sulfurous 38.35%
    Burnt 37.28%
    Coffee 33.9%
    Earthy 33.85%
    Vegetable 33.75%
    Cooked 29.36%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.53 (neutral)

    Molecular weight
    198.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 288.00 to 289.00 °C. @ 760.00 mm Hg

    Flash point

    • 116.15 ˚C est.

    Solubility expt.

    • Insoluble in water; Insoluble in fat
    • 50% soluble in ethanol (in ethanol)

  • Synonyms

    • 180031-78-1
    • 4-Furfurylthio-2-pentanone
    • 4-((2-Furanmethyl)thio)-2-pentanone
    • 4-[(2-Furanylmethyl)thio]-2-pentanone
    • 4-(furan-2-ylmethylsulfanyl)pentan-2-one
    • 2-Pentanone, 4-[(2-furanylmethyl)thio]-
    • FEMA No. 3840
    • 4-((Furan-2-ylmethyl)thio)pentan-2-one
    • (+/-)-4-Furfurylthio-2-pentanone
    • W5N093JFRP
    • 4-((2-Furanmethyl)thio)pentan-2-one
    • 4-Furfurylthio-2-pentanone, (+/-)-
    • 4-(Furan-2-ylmethylsulfanyl)pentane-2-one
    • 4-[(2-Furanmethyl)thio]-2-pentanone
    • 4-((2-Furanmethyl)thio]-2-pentanone [FIFH]
    • 4-{[(Furan-2-yl)methyl]sulfanyl}pentan-2-one
    • 4-[(FURAN-2-YLMETHYL)SULFANYL]PENTAN-2-ONE
    • 4-((2-FURANMETHYL)THIO)-2-PENTANONE [FHFI]
    • 4-((2-Furanmethyl)thio]-2-pentanone
    • 4-((2-Furanylmethyl)thio)-2-pentanone
    • 4-((furan-2-ylmethyl)sulfanyl)pentan-2-one
    • 4-((2-Furanmethyl)thio)-2-pentanone (FIFH)
    • UNII-W5N093JFRP
    • 4-furfuryl thio-2-pentanone
    • 4-(Furfurylthio)pentan-2-one
    • SCHEMBL3504630
    • FEMA 3840
    • DTXSID40870148
    • CHEBI:173987
    • 4-[(furylmethyl)thio]-2-pentanone
    • AKOS014056161
    • 4-(uran-2-ylmethylsulanyl)pentan-2-one
    • NS00122372
    • G79044
    • Q27292345

  • Applications

    4-Furfurylthio-2-pentanone (CAS 180031-78-1) is primarily encountered as a specialty chemical used as an intermediate for fragrance and flavor chemistry, leveraging the furfuryl moiety to introduce coffee-like aroma notes in perfumery and taste formulations. It also serves as a building block in organic synthesis for further furfuryl-thio-containing derivatives, including those targeted at cosmetic and household fragrance applications. In addition, it may be evaluated for use in polymer and coatings research as a functionalized intermediate or precursor to furfuryl-functional compounds, and can be employed within cosmetics/personal care and household products as a fragrance ingredient subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 961.81
    methanol 1276.15
    isopropanol 622.32
    water 3.43
    ethyl acetate 582.56
    n-propanol 623.64
    acetone 1265.95
    n-butanol 502.75
    acetonitrile 745.03
    DMF 1678.46
    toluene 441.21
    isobutanol 441.71
    1,4-dioxane 1503.54
    methyl acetate 713.68
    THF 1229.93
    2-butanone 833.6
    n-pentanol 405.67
    sec-butanol 475.91
    n-hexane 20.56
    ethylene glycol 405.7
    NMP 812.34
    cyclohexane 63.01
    DMSO 1658.03
    n-butyl acetate 267.05
    n-octanol 223.25
    chloroform 1588.47
    n-propyl acetate 289.77
    acetic acid 747.0
    dichloromethane 1231.02
    cyclohexanone 943.41
    propylene glycol 626.0
    isopropyl acetate 273.46
    DMAc 1424.62
    2-ethoxyethanol 902.32
    isopentanol 375.49
    n-heptane 17.88
    ethyl formate 358.37
    1,2-dichloroethane 706.66
    n-hexanol 347.15
    2-methoxyethanol 1451.82
    isobutyl acetate 211.91
    tetrachloromethane 140.71
    n-pentyl acetate 199.68
    transcutol 2501.06
    n-heptanol 150.06
    ethylbenzene 162.94
    MIBK 293.79
    2-propoxyethanol 785.68
    tert-butanol 590.83
    MTBE 388.87
    2-butoxyethanol 358.28
    propionic acid 536.09
    o-xylene 218.68
    formic acid 353.13
    diethyl ether 438.58
    m-xylene 237.31
    p-xylene 202.61
    chlorobenzene 444.83
    dimethyl carbonate 231.27
    n-octane 9.95
    formamide 438.28
    cyclopentanone 865.79
    2-pentanone 528.18
    anisole 478.68
    cyclopentyl methyl ether 545.97
    gamma-butyrolactone 803.07
    1-methoxy-2-propanol 961.33
    pyridine 1059.77
    3-pentanone 403.52
    furfural 994.28
    n-dodecane 12.93
    diethylene glycol 830.67
    diisopropyl ether 97.93
    tert-amyl alcohol 432.51
    acetylacetone 616.02
    n-hexadecane 15.16
    acetophenone 393.27
    methyl propionate 503.39
    isopentyl acetate 269.89
    trichloroethylene 1497.51
    n-nonanol 187.41
    cyclohexanol 539.5
    benzyl alcohol 477.12
    2-ethylhexanol 182.79
    isooctanol 119.07
    dipropyl ether 165.48
    1,2-dichlorobenzene 350.2
    ethyl lactate 209.88
    propylene carbonate 455.53
    n-methylformamide 683.42
    2-pentanol 280.21
    n-pentane 20.56
    1-propoxy-2-propanol 477.73
    1-methoxy-2-propyl acetate 392.73
    2-(2-methoxypropoxy) propanol 434.59
    mesitylene 124.61
    ε-caprolactone 702.85
    p-cymene 86.45
    epichlorohydrin 1115.64
    1,1,1-trichloroethane 642.58
    2-aminoethanol 632.26
    morpholine-4-carbaldehyde 1321.27
    sulfolane 882.35
    2,2,4-trimethylpentane 17.74
    2-methyltetrahydrofuran 838.97
    n-hexyl acetate 348.23
    isooctane 14.4
    2-(2-butoxyethoxy)ethanol 635.05
    sec-butyl acetate 199.34
    tert-butyl acetate 285.12
    decalin 33.44
    glycerin 765.48
    diglyme 995.12
    acrylic acid 515.13
    isopropyl myristate 125.19
    n-butyric acid 533.73
    acetyl acetate 333.71
    di(2-ethylhexyl) phthalate 150.15
    ethyl propionate 237.63
    nitromethane 1210.59
    1,2-diethoxyethane 528.22
    benzonitrile 512.66
    trioctyl phosphate 95.46
    1-bromopropane 362.48
    gamma-valerolactone 1417.8
    n-decanol 136.9
    triethyl phosphate 117.74
    4-methyl-2-pentanol 157.46
    propionitrile 463.61
    vinylene carbonate 493.13
    1,1,2-trichlorotrifluoroethane 918.97
    DMS 323.33
    cumene 100.17
    2-octanol 114.89
    2-hexanone 359.11
    octyl acetate 171.48
    limonene 129.25
    1,2-dimethoxyethane 1039.26
    ethyl orthosilicate 115.62
    tributyl phosphate 125.05
    diacetone alcohol 440.51
    N,N-dimethylaniline 279.25
    acrylonitrile 615.62
    aniline 593.28
    1,3-propanediol 703.1
    bromobenzene 435.05
    dibromomethane 719.82
    1,1,2,2-tetrachloroethane 1133.54
    2-methyl-cyclohexyl acetate 196.95
    tetrabutyl urea 169.17
    diisobutyl methanol 97.6
    2-phenylethanol 360.86
    styrene 240.69
    dioctyl adipate 198.23
    dimethyl sulfate 359.09
    ethyl butyrate 186.09
    methyl lactate 344.32
    butyl lactate 212.19
    diethyl carbonate 144.42
    propanediol butyl ether 540.61
    triethyl orthoformate 154.27
    p-tert-butyltoluene 86.18
    methyl 4-tert-butylbenzoate 268.62
    morpholine 1661.9
    tert-butylamine 302.96
    n-dodecanol 103.21
    dimethoxymethane 750.32
    ethylene carbonate 398.11
    cyrene 391.57
    2-ethoxyethyl acetate 388.9
    2-ethylhexyl acetate 205.58
    1,2,4-trichlorobenzene 463.0
    4-methylpyridine 1022.77
    dibutyl ether 203.53
    2,6-dimethyl-4-heptanol 97.6
    DEF 564.77
    dimethyl isosorbide 504.74
    tetrachloroethylene 668.81
    eugenol 302.69
    triacetin 393.38
    span 80 353.18
    1,4-butanediol 376.64
    1,1-dichloroethane 783.7
    2-methyl-1-pentanol 304.04
    methyl formate 514.05
    2-methyl-1-butanol 368.4
    n-decane 21.93
    butyronitrile 465.91
    3,7-dimethyl-1-octanol 206.45
    1-chlorooctane 119.19
    1-chlorotetradecane 44.86
    n-nonane 20.25
    undecane 16.34
    tert-butylcyclohexane 28.07
    cyclooctane 18.38
    cyclopentanol 494.9
    tetrahydropyran 1091.78
    tert-amyl methyl ether 293.9
    2,5,8-trioxanonane 683.89
    1-hexene 122.9
    2-isopropoxyethanol 550.51
    2,2,2-trifluoroethanol 255.37
    methyl butyrate 320.72

    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