Furfuryl 3-mercapto-2-methylpropionate

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  • Identifiers

    CAS number
    93859-18-8

    Molecular formula
    C9H12O3S

    SMILES
    CC(CS)C(=O)OCC1=CC=CO1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 74.9%
    Fruity 67.39%
    Roasted 55.15%
    Tropical 53.48%
    Meaty 50.82%
    Cheesy 41.2%
    Coffee 40.02%
    Savory 38.93%
    Onion 32.97%
    Cooked 32.92%

     

    Flavor
    Fruity 65.18%
    Roasted 27.91%
    Sweet 27.38%
    Coffee 26.51%
    Sulfury 26.32%
    Mushroom 25.67%
    Grape 25.51%
    Cooked 24.66%
    Creamy 24.61%
    Tropical 24.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.58 (neutral)

    Molecular weight
    200.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point

    • 108.3 ˚C est.

  • Synonyms

    • 93859-18-8
    • Furfuryl 3-mercapto-2-methylpropionate
    • Furan-2-ylmethyl 3-mercapto-2-methylpropanoate
    • EINECS 299-354-9
    • (Furan-2-yl)methyl 2-methyl-3-sulfanylpropanoate
    • DTXSID50917391
    • FOOVFONKSXVRGG-UHFFFAOYSA-N
    • NS00063083
    • 93859-18-8

  • Applications

    Furfuryl 3-mercapto-2-methylpropionate (CAS 93859-18-8) is recognized as a specialty building block in fragrance chemistry and cosmetics/personal care, owing to its thiol-containing structure. It can serve as a reactive thiol building block for polymer and coating formulations, enabling crosslinking via thiol-ene chemistry and enhancing network formation. The compound is also considered an intermediate in the synthesis of specialty resins and polymer systems, including polyurethane and epoxy formulations. In adhesives and related materials, it may function as a crosslinking or reactive additive to improve bonding performance, depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 228.78
    methanol 520.15
    isopropanol 140.53
    water 3.96
    ethyl acetate 238.73
    n-propanol 128.97
    acetone 401.6
    n-butanol 122.11
    acetonitrile 337.21
    DMF 475.68
    toluene 137.69
    isobutanol 104.71
    1,4-dioxane 523.28
    methyl acetate 343.37
    THF 407.07
    2-butanone 283.84
    n-pentanol 117.93
    sec-butanol 129.0
    n-hexane 3.74
    ethylene glycol 76.01
    NMP 267.12
    cyclohexane 14.17
    DMSO 533.07
    n-butyl acetate 109.52
    n-octanol 42.91
    chloroform 521.83
    n-propyl acetate 156.51
    acetic acid 468.83
    dichloromethane 554.05
    cyclohexanone 289.33
    propylene glycol 59.02
    isopropyl acetate 129.81
    DMAc 689.89
    2-ethoxyethanol 344.05
    isopentanol 145.23
    n-heptane 3.74
    ethyl formate 149.3
    1,2-dichloroethane 308.67
    n-hexanol 67.45
    2-methoxyethanol 424.21
    isobutyl acetate 99.06
    tetrachloromethane 39.7
    n-pentyl acetate 66.15
    transcutol 983.25
    n-heptanol 40.92
    ethylbenzene 69.21
    MIBK 132.24
    2-propoxyethanol 166.92
    tert-butanol 245.11
    MTBE 201.15
    2-butoxyethanol 113.51
    propionic acid 157.27
    o-xylene 98.86
    formic acid 283.47
    diethyl ether 159.71
    m-xylene 80.43
    p-xylene 112.53
    chlorobenzene 148.64
    dimethyl carbonate 106.21
    n-octane 2.56
    formamide 552.75
    cyclopentanone 248.16
    2-pentanone 173.5
    anisole 199.46
    cyclopentyl methyl ether 142.79
    gamma-butyrolactone 297.24
    1-methoxy-2-propanol 222.71
    pyridine 442.18
    3-pentanone 153.31
    furfural 389.16
    n-dodecane 3.64
    diethylene glycol 196.01
    diisopropyl ether 41.79
    tert-amyl alcohol 200.2
    acetylacetone 306.22
    n-hexadecane 4.22
    acetophenone 212.69
    methyl propionate 170.66
    isopentyl acetate 107.59
    trichloroethylene 686.16
    n-nonanol 42.12
    cyclohexanol 126.43
    benzyl alcohol 183.13
    2-ethylhexanol 49.26
    isooctanol 39.99
    dipropyl ether 41.74
    1,2-dichlorobenzene 135.69
    ethyl lactate 70.97
    propylene carbonate 160.12
    n-methylformamide 228.97
    2-pentanol 82.0
    n-pentane 4.12
    1-propoxy-2-propanol 93.59
    1-methoxy-2-propyl acetate 125.42
    2-(2-methoxypropoxy) propanol 161.9
    mesitylene 46.12
    ε-caprolactone 231.68
    p-cymene 34.78
    epichlorohydrin 433.4
    1,1,1-trichloroethane 224.07
    2-aminoethanol 130.33
    morpholine-4-carbaldehyde 503.46
    sulfolane 287.14
    2,2,4-trimethylpentane 7.58
    2-methyltetrahydrofuran 256.24
    n-hexyl acetate 92.03
    isooctane 4.44
    2-(2-butoxyethoxy)ethanol 209.32
    sec-butyl acetate 104.29
    tert-butyl acetate 141.04
    decalin 10.28
    glycerin 119.93
    diglyme 446.78
    acrylic acid 177.27
    isopropyl myristate 42.35
    n-butyric acid 170.94
    acetyl acetate 182.2
    di(2-ethylhexyl) phthalate 55.19
    ethyl propionate 113.28
    nitromethane 821.27
    1,2-diethoxyethane 194.75
    benzonitrile 179.15
    trioctyl phosphate 31.56
    1-bromopropane 108.04
    gamma-valerolactone 424.78
    n-decanol 32.72
    triethyl phosphate 55.75
    4-methyl-2-pentanol 65.93
    propionitrile 158.31
    vinylene carbonate 180.19
    1,1,2-trichlorotrifluoroethane 314.41
    DMS 130.87
    cumene 47.35
    2-octanol 30.21
    2-hexanone 142.74
    octyl acetate 50.99
    limonene 46.97
    1,2-dimethoxyethane 500.4
    ethyl orthosilicate 53.21
    tributyl phosphate 43.35
    diacetone alcohol 180.53
    N,N-dimethylaniline 140.63
    acrylonitrile 252.49
    aniline 168.66
    1,3-propanediol 177.6
    bromobenzene 144.27
    dibromomethane 276.0
    1,1,2,2-tetrachloroethane 420.17
    2-methyl-cyclohexyl acetate 83.51
    tetrabutyl urea 63.4
    diisobutyl methanol 35.62
    2-phenylethanol 110.33
    styrene 101.76
    dioctyl adipate 73.74
    dimethyl sulfate 172.24
    ethyl butyrate 87.42
    methyl lactate 83.33
    butyl lactate 60.32
    diethyl carbonate 71.84
    propanediol butyl ether 116.02
    triethyl orthoformate 64.18
    p-tert-butyltoluene 30.54
    methyl 4-tert-butylbenzoate 117.93
    morpholine 471.06
    tert-butylamine 121.1
    n-dodecanol 26.66
    dimethoxymethane 291.8
    ethylene carbonate 140.75
    cyrene 169.51
    2-ethoxyethyl acetate 139.61
    2-ethylhexyl acetate 82.1
    1,2,4-trichlorobenzene 182.88
    4-methylpyridine 351.07
    dibutyl ether 55.61
    2,6-dimethyl-4-heptanol 35.62
    DEF 253.55
    dimethyl isosorbide 215.94
    tetrachloroethylene 287.36
    eugenol 130.85
    triacetin 153.69
    span 80 105.92
    1,4-butanediol 88.09
    1,1-dichloroethane 255.11
    2-methyl-1-pentanol 136.85
    methyl formate 192.53
    2-methyl-1-butanol 122.16
    n-decane 5.1
    butyronitrile 132.7
    3,7-dimethyl-1-octanol 54.51
    1-chlorooctane 25.78
    1-chlorotetradecane 12.69
    n-nonane 3.86
    undecane 4.25
    tert-butylcyclohexane 8.31
    cyclooctane 4.68
    cyclopentanol 105.29
    tetrahydropyran 268.04
    tert-amyl methyl ether 138.91
    2,5,8-trioxanonane 314.14
    1-hexene 26.83
    2-isopropoxyethanol 210.78
    2,2,2-trifluoroethanol 158.77
    methyl butyrate 169.62

    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