(3-Methylfuran-2-yl)methanethiol

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  • Identifiers

    CAS number
    83540-01-6

    Molecular formula
    C6H8OS

    SMILES
    CC1=C(OC=C1)CS

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.09%
    Roasted 79.98%
    Meaty 76.84%
    Coffee 68.27%
    Savory 54.31%
    Onion 53.56%
    Burnt 51.84%
    Beefy 49.46%
    Alliaceous 46.89%
    Garlic 45.39%

     

    Flavor
    Coffee 68.38%
    Roasted 67.56%
    Sulfury 67.5%
    Meaty 60.79%
    Sulfurous 56.49%
    Roast 51.53%
    Burnt 49.99%
    Onion 49.8%
    Fishy 46.51%
    Sulfur 39.14%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.87 (weak acid)

    Molecular weight
    128.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    188°C

    Flash point

    • 43.92 ˚C est.

  • Synonyms

    • (3-methylfuran-2-yl)methanethiol
    • 83540-01-6
    • SCHEMBL4659064
    • IDA54001
    • EN300-1091645

  • Applications

    (3-Methylfuran-2-yl)methanethiol (CAS 83540-01-6) is a sulfur-containing aryl mercaptan commonly evaluated as an odorant and fragrance component, contributing distinctive furan- and thiol-related notes in perfumery and cosmetics; it may also be used as a flavor descriptor in taste formulations. As an intermediate in organic synthesis, the thiol group provides a reactive handle for further functionalization to access sulfur-containing building blocks used in pharmaceutical or agrochemical research. In industrial manufacturing, it serves as a precursor for sulfur-containing compounds and as a reactive intermediate in the synthesis of specialty polymers or coatings, where thiol-ene and disulfide chemistries may be employed. In polymer and materials chemistry, its thiol functionality enables modification of polymers or resins and can act as a chain-transfer or crosslinking component under appropriate conditions, subject to formulation limits and local regulations. It may also appear as a minor odorant in household products, depending on formulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 815.27
    methanol 1262.61
    isopropanol 470.62
    water 33.39
    ethyl acetate 287.27
    n-propanol 557.52
    acetone 446.91
    n-butanol 543.42
    acetonitrile 420.15
    DMF 491.0
    toluene 206.11
    isobutanol 410.28
    1,4-dioxane 830.1
    methyl acetate 329.27
    THF 762.43
    2-butanone 349.97
    n-pentanol 457.3
    sec-butanol 394.66
    n-hexane 86.68
    ethylene glycol 300.63
    NMP 430.07
    cyclohexane 96.51
    DMSO 537.76
    n-butyl acetate 194.93
    n-octanol 160.13
    chloroform 982.86
    n-propyl acetate 200.29
    acetic acid 547.19
    dichloromethane 1012.58
    cyclohexanone 394.96
    propylene glycol 188.19
    isopropyl acetate 168.39
    DMAc 412.26
    2-ethoxyethanol 684.92
    isopentanol 435.38
    n-heptane 64.56
    ethyl formate 244.31
    1,2-dichloroethane 508.61
    n-hexanol 291.06
    2-methoxyethanol 875.29
    isobutyl acetate 149.53
    tetrachloromethane 267.34
    n-pentyl acetate 156.08
    transcutol 1229.88
    n-heptanol 162.65
    ethylbenzene 109.29
    MIBK 199.95
    2-propoxyethanol 494.71
    tert-butanol 486.03
    MTBE 365.82
    2-butoxyethanol 302.44
    propionic acid 310.9
    o-xylene 139.89
    formic acid 443.74
    diethyl ether 484.03
    m-xylene 138.33
    p-xylene 142.16
    chlorobenzene 265.5
    dimethyl carbonate 119.4
    n-octane 28.28
    formamide 484.28
    cyclopentanone 407.46
    2-pentanone 293.9
    anisole 270.07
    cyclopentyl methyl ether 363.15
    gamma-butyrolactone 416.85
    1-methoxy-2-propanol 464.73
    pyridine 447.53
    3-pentanone 225.68
    furfural 470.22
    n-dodecane 22.88
    diethylene glycol 504.81
    diisopropyl ether 136.02
    tert-amyl alcohol 384.15
    acetylacetone 270.22
    n-hexadecane 24.91
    acetophenone 209.52
    methyl propionate 223.4
    isopentyl acetate 178.96
    trichloroethylene 717.11
    n-nonanol 141.86
    cyclohexanol 325.09
    benzyl alcohol 245.22
    2-ethylhexanol 164.85
    isooctanol 137.82
    dipropyl ether 194.86
    1,2-dichlorobenzene 225.1
    ethyl lactate 113.79
    propylene carbonate 212.45
    n-methylformamide 374.99
    2-pentanol 315.94
    n-pentane 101.25
    1-propoxy-2-propanol 274.6
    1-methoxy-2-propyl acetate 195.78
    2-(2-methoxypropoxy) propanol 255.17
    mesitylene 96.37
    ε-caprolactone 306.96
    p-cymene 79.68
    epichlorohydrin 586.88
    1,1,1-trichloroethane 438.5
    2-aminoethanol 439.65
    morpholine-4-carbaldehyde 587.13
    sulfolane 440.56
    2,2,4-trimethylpentane 49.66
    2-methyltetrahydrofuran 572.92
    n-hexyl acetate 197.64
    isooctane 39.97
    2-(2-butoxyethoxy)ethanol 372.08
    sec-butyl acetate 143.17
    tert-butyl acetate 200.3
    decalin 48.37
    glycerin 279.61
    diglyme 639.76
    acrylic acid 280.59
    isopropyl myristate 97.8
    n-butyric acid 347.11
    acetyl acetate 171.87
    di(2-ethylhexyl) phthalate 100.32
    ethyl propionate 160.78
    nitromethane 575.7
    1,2-diethoxyethane 394.83
    benzonitrile 255.49
    trioctyl phosphate 70.51
    1-bromopropane 362.82
    gamma-valerolactone 532.71
    n-decanol 104.34
    triethyl phosphate 88.7
    4-methyl-2-pentanol 184.49
    propionitrile 324.55
    vinylene carbonate 216.57
    1,1,2-trichlorotrifluoroethane 384.61
    DMS 159.67
    cumene 90.18
    2-octanol 111.33
    2-hexanone 239.03
    octyl acetate 115.29
    limonene 114.92
    1,2-dimethoxyethane 689.35
    ethyl orthosilicate 96.05
    tributyl phosphate 85.8
    diacetone alcohol 236.89
    N,N-dimethylaniline 195.23
    acrylonitrile 331.31
    aniline 281.92
    1,3-propanediol 520.23
    bromobenzene 250.29
    dibromomethane 670.63
    1,1,2,2-tetrachloroethane 515.68
    2-methyl-cyclohexyl acetate 141.16
    tetrabutyl urea 110.3
    diisobutyl methanol 109.1
    2-phenylethanol 205.81
    styrene 145.33
    dioctyl adipate 127.9
    dimethyl sulfate 165.3
    ethyl butyrate 152.41
    methyl lactate 134.47
    butyl lactate 116.69
    diethyl carbonate 109.58
    propanediol butyl ether 223.47
    triethyl orthoformate 121.36
    p-tert-butyltoluene 78.55
    methyl 4-tert-butylbenzoate 178.5
    morpholine 757.9
    tert-butylamine 343.8
    n-dodecanol 82.71
    dimethoxymethane 462.5
    ethylene carbonate 194.6
    cyrene 250.37
    2-ethoxyethyl acetate 232.94
    2-ethylhexyl acetate 147.34
    1,2,4-trichlorobenzene 256.91
    4-methylpyridine 391.68
    dibutyl ether 175.6
    2,6-dimethyl-4-heptanol 109.1
    DEF 302.29
    dimethyl isosorbide 336.13
    tetrachloroethylene 438.19
    eugenol 206.03
    triacetin 190.51
    span 80 202.87
    1,4-butanediol 301.09
    1,1-dichloroethane 498.54
    2-methyl-1-pentanol 370.57
    methyl formate 269.95
    2-methyl-1-butanol 411.94
    n-decane 36.12
    butyronitrile 346.28
    3,7-dimethyl-1-octanol 154.89
    1-chlorooctane 104.17
    1-chlorotetradecane 50.66
    n-nonane 35.54
    undecane 27.74
    tert-butylcyclohexane 51.51
    cyclooctane 35.31
    cyclopentanol 354.11
    tetrahydropyran 556.25
    tert-amyl methyl ether 264.34
    2,5,8-trioxanonane 471.95
    1-hexene 197.67
    2-isopropoxyethanol 446.85
    2,2,2-trifluoroethanol 226.69
    methyl butyrate 205.17

    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