2-Butanone, 3-[(2-furanylmethyl)thio]-3-hydroxy-

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  • Identifiers

    CAS number
    68516-23-4

    Molecular formula
    C9H12O3S

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

    Safety labels

  • Odor profile

    Fragrance
    Meaty 69.9%
    Roasted 61.59%
    Sulfurous 55.18%
    Coffee 46.55%
    Savory 42.34%
    Burnt 36.43%
    Onion 34.93%
    Cooked 34.21%
    Floral 33.66%
    Nutty 31.23%

     

    Flavor
    Roasted 50.61%
    Sulfury 44.15%
    Meaty 43.18%
    Nutty 38.25%
    Coffee 38.05%
    Onion 37.95%
    Roast 36.92%
    Cooked 36.34%
    Burnt 33.86%
    Sulfurous 30.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.64 (neutral)

    Molecular weight
    200.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    308°C

    Flash point

    • 113.07 ˚C est.

  • Synonyms

    • EINECS 271-139-4
    • 3-(2-Furanylmethylthio)-3-hydroxy-2-butanone
    • 2-Butanone, 3-[(2-furanylmethyl)thio]-3-hydroxy-
    • DTXSID50887429
    • 2-Butanone, 3-((2-furanylmethyl)thio)-3-hydroxy-
    • RefChem:467384
    • DTXCID601026724
    • 3-(Furfurylthio)-3-hydroxybutan-2-one
    • 68516-23-4
    • 3-{[(furan-2-yl)methyl]sulfanyl}-3-hydroxybutan-2-one
    • DRIFNOMSLSRDHQ-UHFFFAOYSA-N
    • NS00062990
    • 68516-23-4

  • Applications

    2-Butanone, 3-[(2-furanylmethyl)thio]-3-hydroxy- (CAS 68516-23-4) is commonly used as a reactive intermediate in organic synthesis. In fragrance chemistry, it may serve as a building block for aroma compounds in perfumery; in flavor chemistry, it can be evaluated as a synthetic intermediate for flavor ingredient development. In cosmetics and personal care, it may contribute as an intermediate for fragrance components used in formulations. In polymers/plastics, coatings or inks, it can act as a reactive anchor or crosslinking modifier due to its hydroxy and thioether functionality. In pharmaceuticals, it may be encountered as an intermediate in multi-step syntheses, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 478.91
    methanol 1008.28
    isopropanol 328.57
    water 65.81
    ethyl acetate 178.27
    n-propanol 291.55
    acetone 308.52
    n-butanol 259.06
    acetonitrile 193.77
    DMF 1195.09
    toluene 69.45
    isobutanol 198.07
    1,4-dioxane 983.92
    methyl acetate 262.98
    THF 635.75
    2-butanone 247.61
    n-pentanol 177.67
    sec-butanol 253.6
    n-hexane 3.1
    ethylene glycol 337.9
    NMP 483.94
    cyclohexane 15.8
    DMSO 659.29
    n-butyl acetate 55.61
    n-octanol 80.92
    chloroform 194.37
    n-propyl acetate 99.76
    acetic acid 383.6
    dichloromethane 197.37
    cyclohexanone 319.74
    propylene glycol 351.48
    isopropyl acetate 105.46
    DMAc 1069.22
    2-ethoxyethanol 702.56
    isopentanol 209.82
    n-heptane 5.39
    ethyl formate 196.48
    1,2-dichloroethane 114.36
    n-hexanol 104.95
    2-methoxyethanol 1115.15
    isobutyl acetate 64.35
    tetrachloromethane 29.42
    n-pentyl acetate 54.47
    transcutol 830.48
    n-heptanol 68.65
    ethylbenzene 46.76
    MIBK 124.76
    2-propoxyethanol 326.08
    tert-butanol 420.59
    MTBE 213.04
    2-butoxyethanol 192.98
    propionic acid 214.61
    o-xylene 76.44
    formic acid 596.3
    diethyl ether 157.11
    m-xylene 51.95
    p-xylene 68.98
    chlorobenzene 71.9
    dimethyl carbonate 147.75
    n-octane 3.48
    formamide 1003.89
    cyclopentanone 302.9
    2-pentanone 176.14
    anisole 225.38
    cyclopentyl methyl ether 185.97
    gamma-butyrolactone 329.03
    1-methoxy-2-propanol 621.18
    pyridine 281.06
    3-pentanone 134.15
    furfural 472.84
    n-dodecane 4.17
    diethylene glycol 461.9
    diisopropyl ether 39.94
    tert-amyl alcohol 331.16
    acetylacetone 242.29
    n-hexadecane 4.72
    acetophenone 186.71
    methyl propionate 182.73
    isopentyl acetate 65.55
    trichloroethylene 243.33
    n-nonanol 76.46
    cyclohexanol 224.44
    benzyl alcohol 231.23
    2-ethylhexanol 58.88
    isooctanol 58.24
    dipropyl ether 50.61
    1,2-dichlorobenzene 77.2
    ethyl lactate 105.05
    propylene carbonate 180.27
    n-methylformamide 561.24
    2-pentanol 153.24
    n-pentane 4.91
    1-propoxy-2-propanol 179.55
    1-methoxy-2-propyl acetate 131.27
    2-(2-methoxypropoxy) propanol 214.46
    mesitylene 33.59
    ε-caprolactone 244.38
    p-cymene 27.36
    epichlorohydrin 403.51
    1,1,1-trichloroethane 92.84
    2-aminoethanol 506.67
    morpholine-4-carbaldehyde 976.72
    sulfolane 385.86
    2,2,4-trimethylpentane 6.89
    2-methyltetrahydrofuran 315.26
    n-hexyl acetate 88.18
    isooctane 4.12
    2-(2-butoxyethoxy)ethanol 276.77
    sec-butyl acetate 75.35
    tert-butyl acetate 135.14
    decalin 9.47
    glycerin 553.65
    diglyme 561.5
    acrylic acid 233.51
    isopropyl myristate 42.4
    n-butyric acid 205.29
    acetyl acetate 114.42
    di(2-ethylhexyl) phthalate 52.86
    ethyl propionate 91.78
    nitromethane 659.81
    1,2-diethoxyethane 179.54
    benzonitrile 139.86
    trioctyl phosphate 34.22
    1-bromopropane 44.38
    gamma-valerolactone 702.38
    n-decanol 56.63
    triethyl phosphate 54.34
    4-methyl-2-pentanol 88.27
    propionitrile 140.77
    vinylene carbonate 209.11
    1,1,2-trichlorotrifluoroethane 393.77
    DMS 106.1
    cumene 35.69
    2-octanol 48.64
    2-hexanone 118.46
    octyl acetate 54.77
    limonene 41.04
    1,2-dimethoxyethane 890.93
    ethyl orthosilicate 54.71
    tributyl phosphate 39.45
    diacetone alcohol 255.43
    N,N-dimethylaniline 178.2
    acrylonitrile 200.82
    aniline 191.87
    1,3-propanediol 547.6
    bromobenzene 53.59
    dibromomethane 81.98
    1,1,2,2-tetrachloroethane 218.32
    2-methyl-cyclohexyl acetate 77.07
    tetrabutyl urea 65.64
    diisobutyl methanol 38.88
    2-phenylethanol 127.23
    styrene 58.33
    dioctyl adipate 69.09
    dimethyl sulfate 235.08
    ethyl butyrate 64.06
    methyl lactate 192.74
    butyl lactate 67.68
    diethyl carbonate 54.17
    propanediol butyl ether 198.92
    triethyl orthoformate 63.58
    p-tert-butyltoluene 27.62
    methyl 4-tert-butylbenzoate 127.27
    morpholine 976.09
    tert-butylamine 189.63
    n-dodecanol 42.86
    dimethoxymethane 624.89
    ethylene carbonate 170.62
    cyrene 243.84
    2-ethoxyethyl acetate 112.99
    2-ethylhexyl acetate 47.76
    1,2,4-trichlorobenzene 113.43
    4-methylpyridine 296.61
    dibutyl ether 60.83
    2,6-dimethyl-4-heptanol 38.88
    DEF 316.41
    dimethyl isosorbide 274.12
    tetrachloroethylene 148.09
    eugenol 149.78
    triacetin 140.8
    span 80 139.66
    1,4-butanediol 260.38
    1,1-dichloroethane 95.54
    2-methyl-1-pentanol 150.98
    methyl formate 436.0
    2-methyl-1-butanol 192.59
    n-decane 6.82
    butyronitrile 143.12
    3,7-dimethyl-1-octanol 74.6
    1-chlorooctane 27.8
    1-chlorotetradecane 13.15
    n-nonane 5.51
    undecane 5.15
    tert-butylcyclohexane 7.87
    cyclooctane 6.13
    cyclopentanol 216.35
    tetrahydropyran 377.06
    tert-amyl methyl ether 169.7
    2,5,8-trioxanonane 413.48
    1-hexene 16.33
    2-isopropoxyethanol 359.94
    2,2,2-trifluoroethanol 218.75
    methyl butyrate 145.57

    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