3-Hydroxy-1-(thiophen-2-yl)propan-1-one

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  • Identifiers

    CAS number
    86366-54-3

    Molecular formula
    C7H8O2S

    SMILES
    C1=CSC(=C1)C(=O)CCO

  • Odor profile

    Fragrance
    Roasted 68.07%
    Meaty 63.52%
    Caramellic 50.1%
    Sulfurous 49.5%
    Burnt 48.39%
    Nutty 48.19%
    Coffee 46.26%
    Savory 43.05%
    Cooked 38.94%
    Beefy 36.44%

     

    Flavor
    Fatty 34.6%
    Nutty 34.21%
    Coffee 31.45%
    Caramel 31.34%
    Musty 31.2%
    Bread 29.47%
    Sweet 29.29%
    Odorless 29.14%
    Milky 27.25%
    Roast 27.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    7.34 (neutral)

    Molecular weight
    156.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    311°C

    Flash point

    • 128.87 ˚C est.

  • Synonyms

    • 3-Hydroxy-1-(thiophen-2-yl)propan-1-one
    • 86366-54-3
    • SCHEMBL3224084

  • Applications

    3-Hydroxy-1-(thiophen-2-yl)propan-1-one (CAS 86366-54-3) is primarily used as an organic synthesis intermediate for the preparation of derivatives in pharmaceuticals and agrochemicals. It may also be used as a fragrance and cosmetic precursor given its thiophene motif and hydroxy ketone functionality, enabling formation of aroma compounds. The molecule can serve as a starting point for developing materials and polymers, including thiophene-containing monomers or crosslinking intermediates for coatings, inks, and electronics-related applications. In research and development, it is employed as a building block for specialized chemicals and medicinal chemistry leads, with use subject to formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 184.81
    methanol 307.93
    isopropanol 138.76
    water 21.81
    ethyl acetate 94.27
    n-propanol 132.27
    acetone 292.43
    n-butanol 117.87
    acetonitrile 182.24
    DMF 1309.68
    toluene 36.81
    isobutanol 100.78
    1,4-dioxane 221.09
    methyl acetate 136.47
    THF 278.58
    2-butanone 166.16
    n-pentanol 96.92
    sec-butanol 96.39
    n-hexane 3.4
    ethylene glycol 243.56
    NMP 720.48
    cyclohexane 6.49
    DMSO 1181.68
    n-butyl acetate 69.58
    n-octanol 74.7
    chloroform 181.33
    n-propyl acetate 80.69
    acetic acid 196.63
    dichloromethane 237.08
    cyclohexanone 250.78
    propylene glycol 166.68
    isopropyl acetate 65.64
    DMAc 678.68
    2-ethoxyethanol 233.12
    isopentanol 91.07
    n-heptane 8.36
    ethyl formate 116.23
    1,2-dichloroethane 158.64
    n-hexanol 94.12
    2-methoxyethanol 408.41
    isobutyl acetate 57.17
    tetrachloromethane 22.99
    n-pentyl acetate 62.71
    transcutol 332.72
    n-heptanol 61.63
    ethylbenzene 31.15
    MIBK 94.05
    2-propoxyethanol 216.61
    tert-butanol 152.69
    MTBE 67.19
    2-butoxyethanol 123.87
    propionic acid 140.29
    o-xylene 45.55
    formic acid 122.08
    diethyl ether 60.6
    m-xylene 44.57
    p-xylene 41.23
    chlorobenzene 76.81
    dimethyl carbonate 106.58
    n-octane 4.64
    formamide 239.7
    cyclopentanone 347.18
    2-pentanone 141.89
    anisole 112.0
    cyclopentyl methyl ether 113.43
    gamma-butyrolactone 338.22
    1-methoxy-2-propanol 285.15
    pyridine 151.79
    3-pentanone 106.81
    furfural 354.82
    n-dodecane 6.47
    diethylene glycol 279.72
    diisopropyl ether 22.45
    tert-amyl alcohol 104.03
    acetylacetone 195.9
    n-hexadecane 7.26
    acetophenone 134.54
    methyl propionate 135.85
    isopentyl acetate 69.73
    trichloroethylene 269.93
    n-nonanol 67.01
    cyclohexanol 103.41
    benzyl alcohol 124.03
    2-ethylhexanol 62.21
    isooctanol 53.88
    dipropyl ether 57.83
    1,2-dichlorobenzene 90.5
    ethyl lactate 95.59
    propylene carbonate 173.93
    n-methylformamide 419.54
    2-pentanol 68.8
    n-pentane 4.47
    1-propoxy-2-propanol 143.16
    1-methoxy-2-propyl acetate 111.44
    2-(2-methoxypropoxy) propanol 137.18
    mesitylene 34.13
    ε-caprolactone 180.08
    p-cymene 35.9
    epichlorohydrin 293.29
    1,1,1-trichloroethane 103.31
    2-aminoethanol 227.01
    morpholine-4-carbaldehyde 560.52
    sulfolane 579.94
    2,2,4-trimethylpentane 5.4
    2-methyltetrahydrofuran 138.7
    n-hexyl acetate 97.75
    isooctane 5.16
    2-(2-butoxyethoxy)ethanol 167.67
    sec-butyl acetate 52.16
    tert-butyl acetate 81.43
    decalin 8.63
    glycerin 294.12
    diglyme 308.75
    acrylic acid 167.91
    isopropyl myristate 49.15
    n-butyric acid 134.44
    acetyl acetate 76.88
    di(2-ethylhexyl) phthalate 60.8
    ethyl propionate 77.57
    nitromethane 383.1
    1,2-diethoxyethane 96.73
    benzonitrile 137.81
    trioctyl phosphate 49.13
    1-bromopropane 56.85
    gamma-valerolactone 403.0
    n-decanol 55.08
    triethyl phosphate 53.35
    4-methyl-2-pentanol 49.09
    propionitrile 129.32
    vinylene carbonate 177.96
    1,1,2-trichlorotrifluoroethane 251.27
    DMS 87.67
    cumene 30.18
    2-octanol 47.17
    2-hexanone 100.4
    octyl acetate 63.57
    limonene 51.66
    1,2-dimethoxyethane 312.93
    ethyl orthosilicate 48.87
    tributyl phosphate 52.43
    diacetone alcohol 151.23
    N,N-dimethylaniline 104.9
    acrylonitrile 206.23
    aniline 91.59
    1,3-propanediol 216.11
    bromobenzene 64.88
    dibromomethane 120.56
    1,1,2,2-tetrachloroethane 208.7
    2-methyl-cyclohexyl acetate 76.03
    tetrabutyl urea 92.49
    diisobutyl methanol 44.78
    2-phenylethanol 101.14
    styrene 40.41
    dioctyl adipate 74.91
    dimethyl sulfate 232.92
    ethyl butyrate 73.72
    methyl lactate 158.45
    butyl lactate 82.56
    diethyl carbonate 56.52
    propanediol butyl ether 140.3
    triethyl orthoformate 59.86
    p-tert-butyltoluene 34.16
    methyl 4-tert-butylbenzoate 126.84
    morpholine 234.86
    tert-butylamine 79.02
    n-dodecanol 45.15
    dimethoxymethane 319.55
    ethylene carbonate 132.49
    cyrene 197.45
    2-ethoxyethyl acetate 87.55
    2-ethylhexyl acetate 53.7
    1,2,4-trichlorobenzene 113.32
    4-methylpyridine 159.31
    dibutyl ether 54.43
    2,6-dimethyl-4-heptanol 44.78
    DEF 236.38
    dimethyl isosorbide 203.04
    tetrachloroethylene 117.91
    eugenol 139.97
    triacetin 115.31
    span 80 120.86
    1,4-butanediol 139.87
    1,1-dichloroethane 117.04
    2-methyl-1-pentanol 77.93
    methyl formate 293.22
    2-methyl-1-butanol 84.32
    n-decane 8.67
    butyronitrile 118.34
    3,7-dimethyl-1-octanol 68.78
    1-chlorooctane 39.66
    1-chlorotetradecane 19.54
    n-nonane 7.67
    undecane 7.36
    tert-butylcyclohexane 8.2
    cyclooctane 3.53
    cyclopentanol 135.56
    tetrahydropyran 115.24
    tert-amyl methyl ether 60.53
    2,5,8-trioxanonane 236.28
    1-hexene 18.04
    2-isopropoxyethanol 152.29
    2,2,2-trifluoroethanol 112.09
    methyl butyrate 110.88

    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