alpha-Methyl-2-furanmethanethiol

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  • Identifiers

    CAS number
    96631-04-8

    Molecular formula
    C6H8OS

    SMILES
    CC(C1=CC=CO1)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 82.18%
    Meaty 78.95%
    Roasted 74.33%
    Coffee 68.57%
    Burnt 56.18%
    Savory 51.98%
    Onion 51.18%
    Beefy 47.0%
    Garlic 42.16%
    Alliaceous 41.82%

     

    Flavor
    Meaty 68.07%
    Sulfury 67.34%
    Roasted 63.53%
    Sulfurous 63.31%
    Onion 59.6%
    Coffee 54.39%
    Fishy 38.54%
    Garlic 37.54%
    Burnt 37.48%
    Roast 37.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    5.78 (weak acid)

    Molecular weight
    128.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    161°C

    Flash point

    • 38.92 ˚C est.

  • Synonyms

    • 96631-04-8
    • DTXSID601308532
    • RefChem:555825
    • alpha-Methyl-2-furanmethanethiol
    • DTXCID601738436
    • 1-(furan-2-yl)ethane-1-thiol
    • 2-(1-mercaptoethyl)furan
    • 1-(furan-2-yl)ethanethiol
    • 1-(2-furyl)ethanethiol
    • 2-(1-mercaptoethyl)-furan
    • SCHEMBL402343
    • SCHEMBL919847
    • SCHEMBL942463
    • I+/--Methyl-2-furanmethanethiol
    • PIIMQPHZYYVEMS-UHFFFAOYSA-N
    • a-Methyl-2-furanmethanethiol, 9CI
    • WDA63104
    • MFCD10694314
    • 3-beta-D-Ribofuranosyl-3H-Purin-6-amine
    • CS-0252480
    • EN300-60469
    • 96631-04-8

  • Applications

    alpha-Methyl-2-furanmethanethiol, CAS 96631-04-8, is an odor-active compound used primarily as a fragrance ingredient and as a key aroma component for roasted, coffee-like notes; it is employed as a flavor/aroma ingredient in formulations for coffee, chocolate, and baked goods; in cosmetics and personal care it serves as a fragrance ingredient; in household products such as cleaners and air fresheners it acts as a scent additive; in industrial manufacturing it is used as an intermediate in the synthesis of aroma chemicals; and in coatings and inks it can be used as a fragrance additive to impart roasted notes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 914.33
    methanol 1395.24
    isopropanol 486.68
    water 16.01
    ethyl acetate 329.63
    n-propanol 517.15
    acetone 592.32
    n-butanol 515.7
    acetonitrile 396.71
    DMF 567.11
    toluene 163.0
    isobutanol 369.47
    1,4-dioxane 760.88
    methyl acetate 381.5
    THF 887.14
    2-butanone 441.86
    n-pentanol 448.39
    sec-butanol 381.65
    n-hexane 66.06
    ethylene glycol 275.93
    NMP 483.68
    cyclohexane 63.06
    DMSO 656.67
    n-butyl acetate 289.08
    n-octanol 192.16
    chloroform 798.51
    n-propyl acetate 242.68
    acetic acid 619.97
    dichloromethane 857.38
    cyclohexanone 451.64
    propylene glycol 200.18
    isopropyl acetate 200.49
    DMAc 458.67
    2-ethoxyethanol 687.67
    isopentanol 418.85
    n-heptane 60.99
    ethyl formate 273.34
    1,2-dichloroethane 424.46
    n-hexanol 350.66
    2-methoxyethanol 886.58
    isobutyl acetate 170.77
    tetrachloromethane 179.12
    n-pentyl acetate 185.81
    transcutol 1580.72
    n-heptanol 171.06
    ethylbenzene 96.96
    MIBK 245.89
    2-propoxyethanol 609.12
    tert-butanol 502.29
    MTBE 394.56
    2-butoxyethanol 324.35
    propionic acid 299.34
    o-xylene 118.09
    formic acid 395.35
    diethyl ether 471.77
    m-xylene 126.27
    p-xylene 125.96
    chlorobenzene 238.04
    dimethyl carbonate 129.16
    n-octane 25.2
    formamide 377.25
    cyclopentanone 498.12
    2-pentanone 364.53
    anisole 263.63
    cyclopentyl methyl ether 350.0
    gamma-butyrolactone 473.14
    1-methoxy-2-propanol 492.01
    pyridine 407.69
    3-pentanone 249.69
    furfural 511.12
    n-dodecane 22.99
    diethylene glycol 550.56
    diisopropyl ether 141.02
    tert-amyl alcohol 373.24
    acetylacetone 354.45
    n-hexadecane 25.38
    acetophenone 223.85
    methyl propionate 244.62
    isopentyl acetate 253.89
    trichloroethylene 680.54
    n-nonanol 161.43
    cyclohexanol 301.01
    benzyl alcohol 240.95
    2-ethylhexanol 198.48
    isooctanol 139.53
    dipropyl ether 235.11
    1,2-dichlorobenzene 203.65
    ethyl lactate 129.13
    propylene carbonate 250.99
    n-methylformamide 358.64
    2-pentanol 305.27
    n-pentane 75.98
    1-propoxy-2-propanol 367.08
    1-methoxy-2-propyl acetate 259.55
    2-(2-methoxypropoxy) propanol 312.24
    mesitylene 91.53
    ε-caprolactone 361.09
    p-cymene 84.24
    epichlorohydrin 626.81
    1,1,1-trichloroethane 383.96
    2-aminoethanol 392.71
    morpholine-4-carbaldehyde 645.49
    sulfolane 491.23
    2,2,4-trimethylpentane 43.71
    2-methyltetrahydrofuran 594.35
    n-hexyl acetate 256.99
    isooctane 39.2
    2-(2-butoxyethoxy)ethanol 444.91
    sec-butyl acetate 167.45
    tert-butyl acetate 240.64
    decalin 42.11
    glycerin 284.9
    diglyme 699.8
    acrylic acid 281.24
    isopropyl myristate 118.87
    n-butyric acid 377.06
    acetyl acetate 197.16
    di(2-ethylhexyl) phthalate 122.1
    ethyl propionate 175.11
    nitromethane 643.06
    1,2-diethoxyethane 490.71
    benzonitrile 270.19
    trioctyl phosphate 87.97
    1-bromopropane 313.59
    gamma-valerolactone 615.83
    n-decanol 120.96
    triethyl phosphate 101.6
    4-methyl-2-pentanol 188.77
    propionitrile 287.64
    vinylene carbonate 247.94
    1,1,2-trichlorotrifluoroethane 384.8
    DMS 195.54
    cumene 82.22
    2-octanol 120.89
    2-hexanone 296.86
    octyl acetate 141.31
    limonene 128.75
    1,2-dimethoxyethane 731.72
    ethyl orthosilicate 106.53
    tributyl phosphate 113.8
    diacetone alcohol 287.98
    N,N-dimethylaniline 183.24
    acrylonitrile 313.71
    aniline 227.84
    1,3-propanediol 518.32
    bromobenzene 223.44
    dibromomethane 536.64
    1,1,2,2-tetrachloroethane 464.95
    2-methyl-cyclohexyl acetate 167.29
    tetrabutyl urea 138.15
    diisobutyl methanol 124.56
    2-phenylethanol 230.51
    styrene 130.38
    dioctyl adipate 158.61
    dimethyl sulfate 181.02
    ethyl butyrate 189.15
    methyl lactate 141.54
    butyl lactate 145.42
    diethyl carbonate 130.84
    propanediol butyl ether 290.42
    triethyl orthoformate 141.69
    p-tert-butyltoluene 81.93
    methyl 4-tert-butylbenzoate 194.42
    morpholine 721.55
    tert-butylamine 336.86
    n-dodecanol 96.17
    dimethoxymethane 484.79
    ethylene carbonate 211.92
    cyrene 278.93
    2-ethoxyethyl acetate 278.74
    2-ethylhexyl acetate 198.2
    1,2,4-trichlorobenzene 247.57
    4-methylpyridine 390.68
    dibutyl ether 210.2
    2,6-dimethyl-4-heptanol 124.56
    DEF 363.12
    dimethyl isosorbide 402.99
    tetrachloroethylene 346.0
    eugenol 224.74
    triacetin 239.93
    span 80 242.08
    1,4-butanediol 291.36
    1,1-dichloroethane 452.56
    2-methyl-1-pentanol 374.1
    methyl formate 286.28
    2-methyl-1-butanol 380.88
    n-decane 35.77
    butyronitrile 362.27
    3,7-dimethyl-1-octanol 186.59
    1-chlorooctane 115.42
    1-chlorotetradecane 55.01
    n-nonane 35.49
    undecane 27.52
    tert-butylcyclohexane 46.75
    cyclooctane 26.43
    cyclopentanol 316.51
    tetrahydropyran 549.92
    tert-amyl methyl ether 278.67
    2,5,8-trioxanonane 516.8
    1-hexene 182.37
    2-isopropoxyethanol 447.31
    2,2,2-trifluoroethanol 208.77
    methyl butyrate 241.12

    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