Ethyl 3-(furfurylthio)propionate

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  • Identifiers

    CAS number
    94278-27-0

    Molecular formula
    C10H14O3S

    SMILES
    CCOC(=O)CCSCC1=CC=CO1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 78.67%
    Roasted 72.14%
    Coffee 68.33%
    Meaty 60.69%
    Nutty 56.7%
    Savory 46.33%
    Onion 45.58%
    Alliaceous 42.93%
    Burnt 42.19%
    Fruity 41.53%

     

    Flavor
    Fruity 60.58%
    Sulfury 53.34%
    Coffee 42.15%
    Roasted 41.0%
    Meaty 38.25%
    Fatty 34.18%
    Vegetable 33.89%
    Pineapple 33.72%
    Onion 32.68%
    Mushroom 32.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.15 (neutral)

    Molecular weight
    214.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 120.00 °C. @ 0.50 mm Hg

    Flash point

    • 134.35 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in fat
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Ethyl 3-(furfurylthio)propionate
    • 94278-27-0
    • ethyl 3-(2-furylmethylsulfanyl)propanoate
    • ethyl 3-(furan-2-ylmethylsulfanyl)propanoate
    • FEMA No. 3674
    • UNII-E9G0NGH9PL
    • E9G0NGH9PL
    • Ethyl 3-((2-furanylmethyl)thio)propanoate
    • Ethyl beta-furfuryl-alpha-thiopropionate
    • Ethyl 3-[(2-furanylmethyl)thio]propanoate
    • ethyl 3-(furfurylthio) propionate
    • EINECS 304-716-7
    • Propanoic acid, 3-((2-furanylmethyl)thio)-, ethyl ester
    • DTXSID30241388
    • Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester
    • Ethyl 3-((furan-2-ylmethyl)thio)propanoate
    • ETHYL 3-(FURFURYLTHIO)PROPIONATE [FHFI]
    • ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
    • ethyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoate
    • ETHYL .BETA.-FURFURYL-.ALPHA.-THIOPROPIONATE
    • ethyl 3-((furan-2-ylmethyl)sulfanyl)propanoate
    • Ethyl3-(furfurylthio)propionate
    • SCHEMBL1532451
    • FEMA 3674
    • DTXCID30163879
    • CHEBI:173610
    • MFCD00051819
    • AKOS009158234
    • FE35569
    • DB-003646
    • ethyl 3-(uran-2-ylmethylsulanyl)propanoate
    • NS00022902
    • Ethyl 3-(furfurylthio)propionate, >=98%, FG
    • Ethyl 3-[(2-furylmethyl)sulfanyl]propanoate #
    • G77668
    • Q27277042
    • 304-716-7

  • Applications

    Ethyl 3-(furfurylthio)propionate (CAS 94278-27-0) is an ester that exudes a rich smoky-sweet aroma with subtle toasted bread nuances, making it primarily valuable as a flavouring agent in the food industry—particularly for roasted coffee, barbecue seasonings, caramel, soy sauce, soft drinks and confectionery—where it recreates natural “roast” notes, rounds out umami and lengthens after-taste; it is also incorporated into tobacco flavours, warm woody perfume bases, fish bait formulations owing to its aquatic attractant properties, and serves as a versatile intermediate for pharmaceuticals, antioxidants and polymer additives because the reactive thio-ester moiety enables further functionalisation, meeting the demands of materials science and green-chemistry research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 256.47
    methanol 382.47
    isopropanol 158.07
    water 0.69
    ethyl acetate 255.97
    n-propanol 172.38
    acetone 586.58
    n-butanol 144.06
    acetonitrile 508.92
    DMF 918.53
    toluene 220.33
    isobutanol 124.92
    1,4-dioxane 809.47
    methyl acetate 319.4
    THF 645.59
    2-butanone 358.16
    n-pentanol 159.76
    sec-butanol 144.46
    n-hexane 11.91
    ethylene glycol 95.85
    NMP 527.37
    cyclohexane 36.31
    DMSO 1590.25
    n-butyl acetate 149.96
    n-octanol 81.69
    chloroform 1116.83
    n-propyl acetate 184.57
    acetic acid 466.24
    dichloromethane 1218.99
    cyclohexanone 557.0
    propylene glycol 103.01
    isopropyl acetate 141.79
    DMAc 972.7
    2-ethoxyethanol 514.34
    isopentanol 131.43
    n-heptane 9.33
    ethyl formate 199.83
    1,2-dichloroethane 678.24
    n-hexanol 98.3
    2-methoxyethanol 634.54
    isobutyl acetate 127.74
    tetrachloromethane 78.65
    n-pentyl acetate 112.73
    transcutol 1225.98
    n-heptanol 54.24
    ethylbenzene 99.4
    MIBK 150.89
    2-propoxyethanol 270.11
    tert-butanol 219.18
    MTBE 188.12
    2-butoxyethanol 155.77
    propionic acid 202.96
    o-xylene 123.63
    formic acid 191.46
    diethyl ether 188.56
    m-xylene 120.27
    p-xylene 134.09
    chlorobenzene 320.28
    dimethyl carbonate 129.65
    n-octane 6.12
    formamide 300.92
    cyclopentanone 508.46
    2-pentanone 221.48
    anisole 311.24
    cyclopentyl methyl ether 252.55
    gamma-butyrolactone 526.22
    1-methoxy-2-propanol 364.97
    pyridine 711.33
    3-pentanone 203.99
    furfural 706.07
    n-dodecane 8.5
    diethylene glycol 298.45
    diisopropyl ether 47.15
    tert-amyl alcohol 182.98
    acetylacetone 395.63
    n-hexadecane 9.81
    acetophenone 296.62
    methyl propionate 218.7
    isopentyl acetate 146.98
    trichloroethylene 1212.09
    n-nonanol 74.83
    cyclohexanol 207.35
    benzyl alcohol 275.3
    2-ethylhexanol 73.03
    isooctanol 50.84
    dipropyl ether 84.64
    1,2-dichlorobenzene 286.57
    ethyl lactate 112.86
    propylene carbonate 268.09
    n-methylformamide 357.15
    2-pentanol 87.18
    n-pentane 7.91
    1-propoxy-2-propanol 170.97
    1-methoxy-2-propyl acetate 192.64
    2-(2-methoxypropoxy) propanol 236.9
    mesitylene 71.1
    ε-caprolactone 387.3
    p-cymene 50.78
    epichlorohydrin 730.66
    1,1,1-trichloroethane 425.8
    2-aminoethanol 156.85
    morpholine-4-carbaldehyde 799.03
    sulfolane 688.96
    2,2,4-trimethylpentane 9.94
    2-methyltetrahydrofuran 404.25
    n-hexyl acetate 168.68
    isooctane 6.36
    2-(2-butoxyethoxy)ethanol 327.49
    sec-butyl acetate 121.8
    tert-butyl acetate 166.65
    decalin 22.7
    glycerin 203.45
    diglyme 600.7
    acrylic acid 225.28
    isopropyl myristate 74.8
    n-butyric acid 239.92
    acetyl acetate 204.97
    di(2-ethylhexyl) phthalate 89.67
    ethyl propionate 154.21
    nitromethane 896.47
    1,2-diethoxyethane 292.68
    benzonitrile 337.73
    trioctyl phosphate 53.56
    1-bromopropane 252.6
    gamma-valerolactone 810.41
    n-decanol 57.72
    triethyl phosphate 83.42
    4-methyl-2-pentanol 59.65
    propionitrile 240.62
    vinylene carbonate 323.57
    1,1,2-trichlorotrifluoroethane 542.92
    DMS 178.27
    cumene 66.81
    2-octanol 46.88
    2-hexanone 209.17
    octyl acetate 92.39
    limonene 74.38
    1,2-dimethoxyethane 734.13
    ethyl orthosilicate 80.09
    tributyl phosphate 74.78
    diacetone alcohol 208.95
    N,N-dimethylaniline 206.66
    acrylonitrile 378.89
    aniline 285.23
    1,3-propanediol 225.82
    bromobenzene 346.38
    dibromomethane 662.83
    1,1,2,2-tetrachloroethane 856.86
    2-methyl-cyclohexyl acetate 126.86
    tetrabutyl urea 119.14
    diisobutyl methanol 47.43
    2-phenylethanol 160.58
    styrene 156.63
    dioctyl adipate 129.92
    dimethyl sulfate 265.84
    ethyl butyrate 128.28
    methyl lactate 145.71
    butyl lactate 107.21
    diethyl carbonate 104.85
    propanediol butyl ether 198.79
    triethyl orthoformate 100.75
    p-tert-butyltoluene 47.37
    methyl 4-tert-butylbenzoate 180.47
    morpholine 819.77
    tert-butylamine 116.42
    n-dodecanol 46.7
    dimethoxymethane 430.9
    ethylene carbonate 246.48
    cyrene 249.06
    2-ethoxyethyl acetate 204.3
    2-ethylhexyl acetate 116.29
    1,2,4-trichlorobenzene 343.28
    4-methylpyridine 581.0
    dibutyl ether 115.25
    2,6-dimethyl-4-heptanol 47.43
    DEF 355.34
    dimethyl isosorbide 311.34
    tetrachloroethylene 515.59
    eugenol 194.37
    triacetin 230.21
    span 80 179.34
    1,4-butanediol 137.05
    1,1-dichloroethane 489.35
    2-methyl-1-pentanol 146.57
    methyl formate 277.42
    2-methyl-1-butanol 122.84
    n-decane 12.82
    butyronitrile 244.07
    3,7-dimethyl-1-octanol 85.3
    1-chlorooctane 63.46
    1-chlorotetradecane 28.81
    n-nonane 11.32
    undecane 10.07
    tert-butylcyclohexane 16.56
    cyclooctane 9.96
    cyclopentanol 195.34
    tetrahydropyran 500.98
    tert-amyl methyl ether 149.35
    2,5,8-trioxanonane 441.25
    1-hexene 66.93
    2-isopropoxyethanol 288.21
    2,2,2-trifluoroethanol 146.18
    methyl butyrate 218.9

    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