3-((2-Methyl-3-furyl)thio)-2-butanone

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  • Identifiers

    CAS number
    61295-44-1

    Molecular formula
    C9H12O2S

    SMILES
    CC1=C(C=CO1)SC(C)C(=O)C

  • Odor profile

    Fragrance
    Meaty 71.73%
    Roasted 62.85%
    Floral 61.66%
    Sweet 57.75%
    Spicy 43.17%
    Burnt 36.72%
    Coffee 35.02%
    Nutty 33.74%
    Cooked 33.23%
    Sulfurous 32.95%

     

    Flavor
    Roasted 59.2%
    Meaty 51.43%
    Sulfury 49.77%
    Onion 44.77%
    Cooked 40.7%
    Burnt 38.35%
    Roast 36.23%
    Nutty 35.57%
    Coffee 33.8%
    Sulfurous 31.0%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.26 (neutral)

    Molecular weight
    184.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    255°C

    Flash point

    • 101.65 ˚C est.

    Solubility expt.

    • Soluble in ethyl acetate, triacetin, Practically insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-((2-Methyl-3-furyl)thio)-2-butanone
    • 61295-44-1
    • FEMA no. 4056
    • 3-(2-Methyl-3-furylthio)-2-butanone
    • UNII-9R89X7164W
    • 3-(2-methylfuran-3-yl)sulfanylbutan-2-one
    • 3-((2-Methyl-3-furyl)sulfanyl)-2-butanone
    • 2-Butanone, 3-((2-methyl-3-furanyl)thio)-
    • 3-((2-Methyl-3-furanyl)sulfanyl)-2-butanone
    • 9R89X7164W
    • (+/-)-3-[(2-methyl-3-furyl)thio]-2-butanone
    • 3-((2-Methyl-3-furyl)thio)-2-butanone, (+/-)-
    • 3-((2-Methyl-3-furyl)sulfanyl)butan-2-one
    • 3-[(2-METHYLFURAN-3-YL)SULFANYL]BUTAN-2-ONE
    • (+/-)-3-((2-Methyl-3-furyl)thio)-2-butanone [FHFI]
    • 3-[(2-methyl-3-furyl)thio]-2-butanone
    • (+/-)-3-((2-methyl-3-furyl)thio)-2-butanone
    • 3-[(2-Methyl-3-furyl)sulfanyl]-2-butanone
    • 3-((2-methylfuran-3-yl)sulfanyl)butan-2-one
    • 3-[(2-Methyl-3-furanyl)sulfanyl]-2-butanone
    • 3-((2-Methyl-3-furyl)sulfanyl0butan-2-one
    • SCHEMBL11818438
    • DTXSID90976780
    • CHEBI:168706
    • AKOS025296144
    • 3-(2-methyluran-3-yl)sulanylbutan-2-one
    • DB-303663
    • NS00120160
    • Q27272949

  • Applications

    3-((2-Methyl-3-furyl)thio)-2-butanone (CAS 61295-44-1) is primarily used as a fragrance-related intermediate and odorant. In perfumery, it is often evaluated as a precursor for aroma molecules; in cosmetics and personal care, it may be employed as a fragrance ingredient; in household products, it can serve as an odorant additive; in industrial manufacturing, it is used as an intermediate in the synthesis of other fragrance compounds and related aroma materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 773.32
    methanol 1198.61
    isopropanol 668.79
    water 43.66
    ethyl acetate 799.35
    n-propanol 591.83
    acetone 1772.42
    n-butanol 454.88
    acetonitrile 1394.17
    DMF 3282.71
    toluene 570.05
    isobutanol 463.67
    1,4-dioxane 2597.57
    methyl acetate 1337.23
    THF 1697.57
    2-butanone 1215.87
    n-pentanol 291.73
    sec-butanol 548.27
    n-hexane 16.4
    ethylene glycol 409.09
    NMP 1950.17
    cyclohexane 89.55
    DMSO 1887.97
    n-butyl acetate 293.64
    n-octanol 204.35
    chloroform 2046.97
    n-propyl acetate 368.89
    acetic acid 702.37
    dichloromethane 2269.81
    cyclohexanone 1641.3
    propylene glycol 501.2
    isopropyl acetate 373.79
    DMAc 2675.59
    2-ethoxyethanol 742.46
    isopentanol 346.82
    n-heptane 24.1
    ethyl formate 786.95
    1,2-dichloroethane 1040.49
    n-hexanol 246.67
    2-methoxyethanol 1391.31
    isobutyl acetate 235.0
    tetrachloromethane 304.8
    n-pentyl acetate 246.15
    transcutol 1121.82
    n-heptanol 149.74
    ethylbenzene 250.94
    MIBK 341.58
    2-propoxyethanol 610.56
    tert-butanol 825.01
    MTBE 573.39
    2-butoxyethanol 319.71
    propionic acid 635.04
    o-xylene 396.93
    formic acid 404.41
    diethyl ether 462.26
    m-xylene 325.56
    p-xylene 416.81
    chlorobenzene 681.32
    dimethyl carbonate 459.83
    n-octane 16.81
    formamide 956.9
    cyclopentanone 1620.11
    2-pentanone 649.38
    anisole 736.92
    cyclopentyl methyl ether 566.26
    gamma-butyrolactone 1678.7
    1-methoxy-2-propanol 890.99
    pyridine 1348.94
    3-pentanone 587.5
    furfural 1735.72
    n-dodecane 22.59
    diethylene glycol 653.27
    diisopropyl ether 112.88
    tert-amyl alcohol 596.68
    acetylacetone 956.41
    n-hexadecane 26.23
    acetophenone 664.27
    methyl propionate 746.74
    isopentyl acetate 269.81
    trichloroethylene 1989.56
    n-nonanol 182.24
    cyclohexanol 652.64
    benzyl alcohol 583.78
    2-ethylhexanol 159.19
    isooctanol 129.06
    dipropyl ether 172.22
    1,2-dichlorobenzene 597.76
    ethyl lactate 236.8
    propylene carbonate 804.75
    n-methylformamide 1439.06
    2-pentanol 265.59
    n-pentane 23.6
    1-propoxy-2-propanol 360.38
    1-methoxy-2-propyl acetate 404.67
    2-(2-methoxypropoxy) propanol 362.3
    mesitylene 173.94
    ε-caprolactone 1082.09
    p-cymene 130.62
    epichlorohydrin 1742.75
    1,1,1-trichloroethane 1074.58
    2-aminoethanol 554.79
    morpholine-4-carbaldehyde 2465.65
    sulfolane 1666.76
    2,2,4-trimethylpentane 24.64
    2-methyltetrahydrofuran 1035.28
    n-hexyl acetate 371.99
    isooctane 15.29
    2-(2-butoxyethoxy)ethanol 461.7
    sec-butyl acetate 234.0
    tert-butyl acetate 369.7
    decalin 44.86
    glycerin 642.21
    diglyme 965.84
    acrylic acid 616.05
    isopropyl myristate 161.41
    n-butyric acid 555.69
    acetyl acetate 524.02
    di(2-ethylhexyl) phthalate 162.26
    ethyl propionate 337.24
    nitromethane 2219.24
    1,2-diethoxyethane 462.76
    benzonitrile 777.07
    trioctyl phosphate 115.71
    1-bromopropane 421.39
    gamma-valerolactone 2399.13
    n-decanol 141.09
    triethyl phosphate 162.86
    4-methyl-2-pentanol 151.45
    propionitrile 764.74
    vinylene carbonate 928.82
    1,1,2-trichlorotrifluoroethane 1033.1
    DMS 456.43
    cumene 155.8
    2-octanol 137.32
    2-hexanone 417.24
    octyl acetate 213.09
    limonene 186.16
    1,2-dimethoxyethane 1383.41
    ethyl orthosilicate 144.96
    tributyl phosphate 139.09
    diacetone alcohol 479.28
    N,N-dimethylaniline 446.82
    acrylonitrile 1138.33
    aniline 722.72
    1,3-propanediol 688.76
    bromobenzene 676.51
    dibromomethane 1060.97
    1,1,2,2-tetrachloroethane 1399.12
    2-methyl-cyclohexyl acetate 251.52
    tetrabutyl urea 210.96
    diisobutyl methanol 103.23
    2-phenylethanol 383.69
    styrene 354.35
    dioctyl adipate 228.82
    dimethyl sulfate 807.49
    ethyl butyrate 268.27
    methyl lactate 427.53
    butyl lactate 206.56
    diethyl carbonate 219.35
    propanediol butyl ether 341.61
    triethyl orthoformate 187.25
    p-tert-butyltoluene 122.37
    methyl 4-tert-butylbenzoate 381.64
    morpholine 2065.03
    tert-butylamine 426.49
    n-dodecanol 113.28
    dimethoxymethane 1161.9
    ethylene carbonate 743.84
    cyrene 507.91
    2-ethoxyethyl acetate 409.23
    2-ethylhexyl acetate 215.38
    1,2,4-trichlorobenzene 757.15
    4-methylpyridine 1452.62
    dibutyl ether 202.32
    2,6-dimethyl-4-heptanol 103.23
    DEF 926.78
    dimethyl isosorbide 627.03
    tetrachloroethylene 858.21
    eugenol 381.62
    triacetin 445.93
    span 80 293.95
    1,4-butanediol 297.39
    1,1-dichloroethane 1166.41
    2-methyl-1-pentanol 256.91
    methyl formate 1353.03
    2-methyl-1-butanol 357.04
    n-decane 32.89
    butyronitrile 652.92
    3,7-dimethyl-1-octanol 183.49
    1-chlorooctane 143.47
    1-chlorotetradecane 65.53
    n-nonane 28.93
    undecane 26.8
    tert-butylcyclohexane 37.79
    cyclooctane 23.54
    cyclopentanol 676.98
    tetrahydropyran 1237.04
    tert-amyl methyl ether 397.55
    2,5,8-trioxanonane 693.33
    1-hexene 93.97
    2-isopropoxyethanol 468.3
    2,2,2-trifluoroethanol 427.36
    methyl butyrate 526.4

    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