3(2H)-Furanone, 5-acetyl-2-[(2-furanylmethyl)thio]dihydro-2,5-dimethyl-

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  • Identifiers

    CAS number
    67828-71-1

    Molecular formula
    C13H16O4S

    SMILES
    CC(=O)C1(CC(=O)C(O1)(C)SCC2=CC=CO2)C

  • Odor profile

    Fragrance
    Roasted 54.83%
    Meaty 48.18%
    Woody 46.38%
    Nutty 40.37%
    Coffee 34.03%
    Caramellic 31.54%
    Burnt 31.1%
    Cooked 27.42%
    Savory 26.23%
    Floral 24.08%

     

    Flavor
    Nutty 50.39%
    Roasted 46.6%
    Fruity 41.3%
    Coffee 37.76%
    Meaty 37.43%
    Potato 36.58%
    Roast 35.16%
    Burnt 34.14%
    Earthy 32.85%
    Sulfury 31.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.13 (neutral)

    Molecular weight
    268.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    401°C

    Flash point

    • 145.59 ˚C est.

  • Synonyms

    • 67828-71-1
    • EINECS 267-290-0
    • 5-Acetyl-2-(2-furanylmethylthio)dihydro-2,5-dimethyl-3(2H)-furanone
    • 3(2H)-Furanone, 5-acetyl-2-[(2-furanylmethyl)thio]dihydro-2,5-dimethyl-
    • DTXSID20886929
    • 5-Acetyl-2-(furfurylthio)dihydro-2,5-dimethylfuran-3(2H)-one
    • 3(2H)-Furanone, 5-acetyl-2-((2-furanylmethyl)thio)dihydro-2,5-dimethyl-
    • SCHEMBL1728698
    • GQCBHHWLIWZIIT-UHFFFAOYSA-N
    • DTXCID001026245
    • NS00055465

  • Applications

    3(2H)-Furanone, 5-acetyl-2-[(2-furanylmethyl)thio]dihydro-2,5-dimethyl-, CAS 67828-71-1 is typically encountered as a specialty odorant in fragrance and flavor chemistry; it may be used as an odorant/fragrance ingredient in perfumery and cosmetic formulations; it can serve as an intermediate in the synthesis of related fragrance or flavor compounds; it may be considered for use in household products and cleaners as a scent additive; and it can function as a chemical building block in industrial manufacturing of fragrance-related ingredients and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 251.86
    methanol 513.47
    isopropanol 197.27
    water 19.14
    ethyl acetate 389.24
    n-propanol 177.59
    acetone 676.19
    n-butanol 143.08
    acetonitrile 505.44
    DMF 1753.49
    toluene 170.16
    isobutanol 136.71
    1,4-dioxane 934.66
    methyl acetate 487.78
    THF 904.77
    2-butanone 402.45
    n-pentanol 123.39
    sec-butanol 152.43
    n-hexane 3.5
    ethylene glycol 180.85
    NMP 786.46
    cyclohexane 12.82
    DMSO 1208.24
    n-butyl acetate 114.88
    n-octanol 66.03
    chloroform 1114.99
    n-propyl acetate 203.83
    acetic acid 437.28
    dichloromethane 1091.35
    cyclohexanone 523.64
    propylene glycol 139.84
    isopropyl acetate 208.87
    DMAc 1363.68
    2-ethoxyethanol 617.81
    isopentanol 137.07
    n-heptane 3.5
    ethyl formate 352.06
    1,2-dichloroethane 509.69
    n-hexanol 77.16
    2-methoxyethanol 934.14
    isobutyl acetate 131.03
    tetrachloromethane 80.89
    n-pentyl acetate 89.2
    transcutol 738.89
    n-heptanol 52.37
    ethylbenzene 100.98
    MIBK 182.26
    2-propoxyethanol 331.96
    tert-butanol 255.82
    MTBE 183.52
    2-butoxyethanol 173.11
    propionic acid 215.13
    o-xylene 111.38
    formic acid 500.89
    diethyl ether 195.57
    m-xylene 98.98
    p-xylene 149.32
    chlorobenzene 256.57
    dimethyl carbonate 321.54
    n-octane 3.19
    formamide 952.6
    cyclopentanone 632.43
    2-pentanone 286.5
    anisole 409.91
    cyclopentyl methyl ether 262.42
    gamma-butyrolactone 818.43
    1-methoxy-2-propanol 514.07
    pyridine 562.25
    3-pentanone 244.44
    furfural 917.88
    n-dodecane 4.61
    diethylene glycol 411.29
    diisopropyl ether 46.26
    tert-amyl alcohol 184.02
    acetylacetone 548.47
    n-hexadecane 5.46
    acetophenone 368.38
    methyl propionate 354.9
    isopentyl acetate 115.19
    trichloroethylene 1171.16
    n-nonanol 65.18
    cyclohexanol 178.19
    benzyl alcohol 311.72
    2-ethylhexanol 50.5
    isooctanol 48.38
    dipropyl ether 63.15
    1,2-dichlorobenzene 261.42
    ethyl lactate 141.71
    propylene carbonate 407.23
    n-methylformamide 792.58
    2-pentanol 92.53
    n-pentane 3.46
    1-propoxy-2-propanol 164.54
    1-methoxy-2-propyl acetate 211.25
    2-(2-methoxypropoxy) propanol 202.19
    mesitylene 53.82
    ε-caprolactone 428.21
    p-cymene 40.98
    epichlorohydrin 903.44
    1,1,1-trichloroethane 386.5
    2-aminoethanol 249.91
    morpholine-4-carbaldehyde 1303.45
    sulfolane 708.29
    2,2,4-trimethylpentane 4.53
    2-methyltetrahydrofuran 404.83
    n-hexyl acetate 136.02
    isooctane 3.1
    2-(2-butoxyethoxy)ethanol 243.25
    sec-butyl acetate 137.8
    tert-butyl acetate 195.3
    decalin 10.5
    glycerin 312.33
    diglyme 582.1
    acrylic acid 260.54
    isopropyl myristate 62.41
    n-butyric acid 245.53
    acetyl acetate 300.56
    di(2-ethylhexyl) phthalate 70.65
    ethyl propionate 194.94
    nitromethane 1356.52
    1,2-diethoxyethane 202.34
    benzonitrile 330.72
    trioctyl phosphate 43.11
    1-bromopropane 155.81
    gamma-valerolactone 1131.06
    n-decanol 48.66
    triethyl phosphate 83.1
    4-methyl-2-pentanol 67.83
    propionitrile 277.15
    vinylene carbonate 492.48
    1,1,2-trichlorotrifluoroethane 631.56
    DMS 209.78
    cumene 63.64
    2-octanol 41.53
    2-hexanone 189.5
    octyl acetate 75.48
    limonene 50.06
    1,2-dimethoxyethane 1033.66
    ethyl orthosilicate 75.68
    tributyl phosphate 59.1
    diacetone alcohol 249.49
    N,N-dimethylaniline 245.52
    acrylonitrile 445.25
    aniline 279.15
    1,3-propanediol 321.48
    bromobenzene 250.14
    dibromomethane 472.44
    1,1,2,2-tetrachloroethane 770.3
    2-methyl-cyclohexyl acetate 110.59
    tetrabutyl urea 91.63
    diisobutyl methanol 35.71
    2-phenylethanol 164.2
    styrene 138.83
    dioctyl adipate 96.43
    dimethyl sulfate 552.88
    ethyl butyrate 115.99
    methyl lactate 228.0
    butyl lactate 87.01
    diethyl carbonate 103.8
    propanediol butyl ether 161.84
    triethyl orthoformate 90.11
    p-tert-butyltoluene 38.17
    methyl 4-tert-butylbenzoate 182.66
    morpholine 868.18
    tert-butylamine 111.04
    n-dodecanol 37.6
    dimethoxymethane 932.58
    ethylene carbonate 386.6
    cyrene 286.23
    2-ethoxyethyl acetate 175.36
    2-ethylhexyl acetate 89.06
    1,2,4-trichlorobenzene 316.66
    4-methylpyridine 591.39
    dibutyl ether 73.47
    2,6-dimethyl-4-heptanol 35.71
    DEF 436.1
    dimethyl isosorbide 322.82
    tetrachloroethylene 437.73
    eugenol 203.32
    triacetin 218.57
    span 80 122.63
    1,4-butanediol 163.61
    1,1-dichloroethane 438.16
    2-methyl-1-pentanol 121.01
    methyl formate 793.28
    2-methyl-1-butanol 125.04
    n-decane 7.54
    butyronitrile 226.62
    3,7-dimethyl-1-octanol 66.79
    1-chlorooctane 39.91
    1-chlorotetradecane 17.37
    n-nonane 6.08
    undecane 5.65
    tert-butylcyclohexane 7.98
    cyclooctane 4.39
    cyclopentanol 191.58
    tetrahydropyran 394.03
    tert-amyl methyl ether 145.53
    2,5,8-trioxanonane 392.4
    1-hexene 26.69
    2-isopropoxyethanol 337.25
    2,2,2-trifluoroethanol 302.04
    methyl butyrate 269.22

    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