4-Hydroxy-5-methyl-3(2H)-thiophenone

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  • Identifiers

    CAS number
    26494-09-7

    Molecular formula
    C5H6O2S

    SMILES
    CC1=C(C(=O)CS1)O

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 72.59%
    Meaty 70.86%
    Roasted 69.31%
    Burnt 49.73%
    Savory 49.33%
    Cooked 38.98%
    Caramellic 38.38%
    Onion 37.65%
    Coffee 32.63%
    Beefy 30.19%

     

    Flavor
    Nutty 47.04%
    Caramel 46.59%
    Roasted 38.46%
    Bread 35.49%
    Roast 31.96%
    Maple 30.75%
    Burnt 30.59%
    Cooked 29.07%
    Coffee 28.89%
    Potato 27.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.46 (neutral)

    Molecular weight
    130.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    292°C

    Flash point

    • 114.37 ˚C est.

  • Synonyms

    • 4-Hydroxy-5-methyl-3(2H)-thiophenone
    • 26494-09-7
    • 4-hydroxy-5-methylthiophen-3-one
    • 4-Hydroxy-5-methylthiophen-3(2H)-one
    • 3(2H)-Thiophenone, 4-hydroxy-5-methyl-
    • XQ7A7KKB2S
    • SCHEMBL11516977
    • DTXSID80628069
    • CHEBI:173344
    • 5-Methyl-4-oxidanyl-thiophen-3-one
    • 4-hydroxy-5-methyl-2,3-dihydrothiophen-3-one
    • 26494-09-7

  • Applications

    4-Hydroxy-5-methyl-3(2H)-thiophenone (CAS 26494-09-7) is primarily used as an intermediate in organic synthesis, serving as a building block for the preparation of substituted thiophene derivatives and other functional compounds. In the fragrance and cosmetics space, it may be considered as an odorant precursor or fragrance intermediate, contributing to scent profiles in perfumes and personal care formulations. In household products, it can be evaluated for use as a fragrance component in products such as cleaners, detergents, and air fresheners within regulatory limits. In industrial manufacturing, it can serve as a scaffold for further chemical transformations to furnish specialty chemicals. It is also studied as a precursor in pharmaceutical or agrochemical research to access more complex active ingredients. Additionally, it can be a starting point for developing thiophene-based polymers or materials chemistry studies. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 112.27
    methanol 202.89
    isopropanol 59.21
    water 106.85
    ethyl acetate 19.9
    n-propanol 65.02
    acetone 29.35
    n-butanol 57.59
    acetonitrile 16.41
    DMF 134.41
    toluene 3.49
    isobutanol 39.79
    1,4-dioxane 76.34
    methyl acetate 29.22
    THF 73.06
    2-butanone 22.64
    n-pentanol 41.27
    sec-butanol 49.43
    n-hexane 1.23
    ethylene glycol 109.93
    NMP 91.2
    cyclohexane 1.64
    DMSO 112.19
    n-butyl acetate 14.73
    n-octanol 37.48
    chloroform 26.29
    n-propyl acetate 15.93
    acetic acid 130.66
    dichloromethane 18.05
    cyclohexanone 31.65
    propylene glycol 71.74
    isopropyl acetate 17.58
    DMAc 107.65
    2-ethoxyethanol 163.19
    isopentanol 47.17
    n-heptane 2.41
    ethyl formate 29.66
    1,2-dichloroethane 12.22
    n-hexanol 36.37
    2-methoxyethanol 255.44
    isobutyl acetate 11.0
    tetrachloromethane 11.16
    n-pentyl acetate 25.29
    transcutol 334.24
    n-heptanol 42.69
    ethylbenzene 5.19
    MIBK 23.32
    2-propoxyethanol 104.41
    tert-butanol 70.89
    MTBE 23.6
    2-butoxyethanol 108.52
    propionic acid 55.49
    o-xylene 7.86
    formic acid 263.79
    diethyl ether 20.48
    m-xylene 6.12
    p-xylene 7.89
    chlorobenzene 7.19
    dimethyl carbonate 20.64
    n-octane 2.04
    formamide 359.31
    cyclopentanone 47.92
    2-pentanone 20.48
    anisole 27.42
    cyclopentyl methyl ether 26.09
    gamma-butyrolactone 67.04
    1-methoxy-2-propanol 150.42
    pyridine 24.3
    3-pentanone 13.28
    furfural 101.26
    n-dodecane 2.02
    diethylene glycol 140.24
    diisopropyl ether 8.92
    tert-amyl alcohol 63.2
    acetylacetone 36.55
    n-hexadecane 2.13
    acetophenone 32.31
    methyl propionate 21.34
    isopentyl acetate 18.27
    trichloroethylene 31.49
    n-nonanol 34.39
    cyclohexanol 29.61
    benzyl alcohol 36.16
    2-ethylhexanol 22.6
    isooctanol 34.45
    dipropyl ether 12.36
    1,2-dichlorobenzene 12.96
    ethyl lactate 27.28
    propylene carbonate 37.91
    n-methylformamide 105.06
    2-pentanol 39.11
    n-pentane 1.87
    1-propoxy-2-propanol 59.45
    1-methoxy-2-propyl acetate 33.59
    2-(2-methoxypropoxy) propanol 91.72
    mesitylene 5.99
    ε-caprolactone 40.4
    p-cymene 8.73
    epichlorohydrin 61.14
    1,1,1-trichloroethane 13.71
    2-aminoethanol 157.04
    morpholine-4-carbaldehyde 151.42
    sulfolane 94.95
    2,2,4-trimethylpentane 2.08
    2-methyltetrahydrofuran 38.78
    n-hexyl acetate 37.16
    isooctane 1.83
    2-(2-butoxyethoxy)ethanol 132.86
    sec-butyl acetate 13.15
    tert-butyl acetate 30.93
    decalin 2.0
    glycerin 154.59
    diglyme 222.71
    acrylic acid 63.89
    isopropyl myristate 17.27
    n-butyric acid 49.11
    acetyl acetate 19.83
    di(2-ethylhexyl) phthalate 23.56
    ethyl propionate 14.18
    nitromethane 146.93
    1,2-diethoxyethane 46.76
    benzonitrile 18.37
    trioctyl phosphate 17.93
    1-bromopropane 5.12
    gamma-valerolactone 105.29
    n-decanol 25.16
    triethyl phosphate 14.79
    4-methyl-2-pentanol 28.31
    propionitrile 12.17
    vinylene carbonate 37.59
    1,1,2-trichlorotrifluoroethane 112.05
    DMS 27.96
    cumene 7.43
    2-octanol 29.0
    2-hexanone 17.5
    octyl acetate 22.59
    limonene 10.46
    1,2-dimethoxyethane 125.14
    ethyl orthosilicate 15.47
    tributyl phosphate 16.61
    diacetone alcohol 72.82
    N,N-dimethylaniline 30.07
    acrylonitrile 21.58
    aniline 18.88
    1,3-propanediol 157.51
    bromobenzene 4.56
    dibromomethane 10.15
    1,1,2,2-tetrachloroethane 29.57
    2-methyl-cyclohexyl acetate 21.5
    tetrabutyl urea 25.68
    diisobutyl methanol 16.64
    2-phenylethanol 37.19
    styrene 4.94
    dioctyl adipate 24.93
    dimethyl sulfate 46.97
    ethyl butyrate 14.31
    methyl lactate 45.36
    butyl lactate 35.74
    diethyl carbonate 11.29
    propanediol butyl ether 100.9
    triethyl orthoformate 15.38
    p-tert-butyltoluene 8.99
    methyl 4-tert-butylbenzoate 57.97
    morpholine 87.12
    tert-butylamine 34.63
    n-dodecanol 18.27
    dimethoxymethane 85.78
    ethylene carbonate 25.78
    cyrene 81.24
    2-ethoxyethyl acetate 47.04
    2-ethylhexyl acetate 12.73
    1,2,4-trichlorobenzene 16.37
    4-methylpyridine 20.58
    dibutyl ether 17.99
    2,6-dimethyl-4-heptanol 16.64
    DEF 39.53
    dimethyl isosorbide 101.74
    tetrachloroethylene 34.44
    eugenol 73.95
    triacetin 48.87
    span 80 66.99
    1,4-butanediol 72.29
    1,1-dichloroethane 9.08
    2-methyl-1-pentanol 37.73
    methyl formate 72.39
    2-methyl-1-butanol 42.76
    n-decane 3.09
    butyronitrile 14.03
    3,7-dimethyl-1-octanol 30.85
    1-chlorooctane 10.58
    1-chlorotetradecane 5.02
    n-nonane 2.63
    undecane 2.42
    tert-butylcyclohexane 2.42
    cyclooctane 1.04
    cyclopentanol 39.37
    tetrahydropyran 24.85
    tert-amyl methyl ether 24.98
    2,5,8-trioxanonane 159.33
    1-hexene 4.1
    2-isopropoxyethanol 92.35
    2,2,2-trifluoroethanol 107.35
    methyl butyrate 21.54

    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