1-(3-Hydroxy-5-methyl-2-thienyl)ethanone

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  • Identifiers

    CAS number
    133860-42-1

    Molecular formula
    C7H8O2S

    SMILES
    CC1=CC(=C(S1)C(=O)C)O

  • Odor profile

    Roasted 71.94%
    Meaty 71.58%
    Burnt 44.39%
    Sulfurous 43.73%
    Nutty 39.74%
    Cooked 39.36%
    Savory 38.42%
    Coffee 33.7%
    Caramellic 33.07%
    Beefy 31.63%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    Molecular weight
    156.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 73.00 to 76.00 °C. @ 760.00 mm Hg

    Boiling point

    • 268.00 to 269.00 °C. @ 760.00 mm Hg

    Flash point est.
    102.44 ˚C

    Solubility expt.

    • slightly
    • Slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 133860-42-1
    • 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone
    • FEMA no. 4142
    • UNII-U0W0KQ1EET
    • U0W0KQ1EET
    • 1-(3-Hydroxy-5-methylthiophen-2-yl)ethanone
    • Ethanone, 1-(3-hydroxy-5-methyl-2-thienyl)-
    • 1-(3-Hydroxy-5-methyl-2-thienyl)ethanone [FHFI]
    • Ethanone, 1-(3-hydroxy-5-methyl-2-thienyl)- (9CI)
    • 1-(3-hydroxy-5-methylthiophen-2-yl)ethan-1-one
    • 1-(3-hydroxy-5-methyl-2-thienyl) ethanone
    • SCHEMBL8929358
    • DTXSID60928296
    • CHEBI:173664
    • DB-276061
    • NS00122292
    • Q27290532

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 640.32
    methanol 764.66
    isopropanol 496.09
    water 30.33
    ethyl acetate 573.75
    n-propanol 449.89
    acetone 1119.29
    n-butanol 405.17
    acetonitrile 624.57
    DMF 1803.29
    toluene 188.52
    isobutanol 302.86
    1,4-dioxane 1198.01
    methyl acetate 542.35
    THF 2298.19
    2-butanone 572.67
    n-pentanol 279.47
    sec-butanol 360.54
    n-hexane 43.2
    ethylene glycol 425.68
    NMP 949.45
    cyclohexane 32.37
    DMSO 1386.52
    n-butyl acetate 195.1
    n-octanol 214.29
    chloroform 519.33
    n-propyl acetate 258.88
    acetic acid 515.41
    dichloromethane 452.99
    cyclohexanone 609.79
    propylene glycol 424.88
    isopropyl acetate 339.61
    DMAc 804.39
    2-ethoxyethanol 616.56
    isopentanol 280.69
    n-heptane 37.86
    ethyl formate 395.29
    1,2-dichloroethane 342.79
    n-hexanol 342.04
    2-methoxyethanol 1327.1
    isobutyl acetate 167.57
    tetrachloromethane 118.75
    n-pentyl acetate 179.84
    transcutol 567.13
    n-heptanol 174.3
    ethylbenzene 98.66
    MIBK 384.57
    2-propoxyethanol 797.51
    tert-butanol 562.48
    MTBE 383.15
    2-butoxyethanol 329.45
    propionic acid 369.12
    o-xylene 115.59
    formic acid 339.15
    diethyl ether 504.67
    m-xylene 176.4
    p-xylene 117.17
    chlorobenzene 215.53
    dimethyl carbonate 398.07
    n-octane 22.45
    formamide 501.08
    cyclopentanone 1137.81
    2-pentanone 630.11
    anisole 332.16
    cyclopentyl methyl ether 740.93
    gamma-butyrolactone 1138.78
    1-methoxy-2-propanol 1111.31
    pyridine 413.38
    3-pentanone 355.76
    furfural 731.37
    n-dodecane 23.58
    diethylene glycol 784.87
    diisopropyl ether 170.16
    tert-amyl alcohol 361.96
    acetylacetone 784.8
    n-hexadecane 26.68
    acetophenone 240.68
    methyl propionate 528.66
    isopentyl acetate 171.86
    trichloroethylene 525.15
    n-nonanol 180.2
    cyclohexanol 335.26
    benzyl alcohol 235.17
    2-ethylhexanol 164.35
    isooctanol 134.03
    dipropyl ether 198.76
    1,2-dichlorobenzene 183.65
    ethyl lactate 208.26
    propylene carbonate 471.87
    n-methylformamide 778.49
    2-pentanol 314.43
    n-pentane 43.01
    1-propoxy-2-propanol 414.53
    1-methoxy-2-propyl acetate 301.81
    2-(2-methoxypropoxy) propanol 250.24
    mesitylene 117.18
    ε-caprolactone 469.03
    p-cymene 67.46
    epichlorohydrin 1132.7
    1,1,1-trichloroethane 388.97
    2-aminoethanol 495.86
    morpholine-4-carbaldehyde 984.45
    sulfolane 1213.86
    2,2,4-trimethylpentane 27.2
    2-methyltetrahydrofuran 940.95
    n-hexyl acetate 297.83
    isooctane 32.36
    2-(2-butoxyethoxy)ethanol 366.45
    sec-butyl acetate 181.02
    tert-butyl acetate 389.71
    decalin 33.16
    glycerin 696.24
    diglyme 553.44
    acrylic acid 356.8
    isopropyl myristate 126.59
    n-butyric acid 431.61
    acetyl acetate 341.74
    di(2-ethylhexyl) phthalate 106.16
    ethyl propionate 277.57
    nitromethane 1139.91
    1,2-diethoxyethane 217.39
    benzonitrile 243.45
    trioctyl phosphate 103.33
    1-bromopropane 218.88
    gamma-valerolactone 1214.83
    n-decanol 137.76
    triethyl phosphate 110.01
    4-methyl-2-pentanol 198.64
    propionitrile 354.86
    vinylene carbonate 397.25
    1,1,2-trichlorotrifluoroethane 586.74
    DMS 230.46
    cumene 75.47
    2-octanol 155.11
    2-hexanone 308.49
    octyl acetate 164.87
    limonene 99.35
    1,2-dimethoxyethane 804.45
    ethyl orthosilicate 105.91
    tributyl phosphate 108.71
    diacetone alcohol 556.51
    N,N-dimethylaniline 204.33
    acrylonitrile 463.08
    aniline 253.02
    1,3-propanediol 661.23
    bromobenzene 195.82
    dibromomethane 297.64
    1,1,2,2-tetrachloroethane 419.93
    2-methyl-cyclohexyl acetate 153.91
    tetrabutyl urea 149.9
    diisobutyl methanol 110.11
    2-phenylethanol 247.47
    styrene 119.02
    dioctyl adipate 150.43
    dimethyl sulfate 639.74
    ethyl butyrate 162.59
    methyl lactate 414.48
    butyl lactate 158.4
    diethyl carbonate 110.94
    propanediol butyl ether 328.96
    triethyl orthoformate 124.19
    p-tert-butyltoluene 77.74
    methyl 4-tert-butylbenzoate 251.62
    morpholine 1085.28
    tert-butylamine 291.21
    n-dodecanol 108.73
    dimethoxymethane 1245.49
    ethylene carbonate 335.98
    cyrene 331.84
    2-ethoxyethyl acetate 220.78
    2-ethylhexyl acetate 132.1
    1,2,4-trichlorobenzene 210.78
    4-methylpyridine 432.26
    dibutyl ether 159.5
    2,6-dimethyl-4-heptanol 110.11
    DEF 491.6
    dimethyl isosorbide 433.43
    tetrachloroethylene 262.17
    eugenol 276.43
    triacetin 225.65
    span 80 236.39
    1,4-butanediol 282.0
    1,1-dichloroethane 392.26
    2-methyl-1-pentanol 201.0
    methyl formate 729.05
    2-methyl-1-butanol 251.2
    n-decane 35.89
    butyronitrile 385.01
    3,7-dimethyl-1-octanol 163.59
    1-chlorooctane 125.66
    1-chlorotetradecane 57.82
    n-nonane 35.11
    undecane 28.51
    tert-butylcyclohexane 40.34
    cyclooctane 20.53
    cyclopentanol 499.84
    tetrahydropyran 755.18
    tert-amyl methyl ether 295.22
    2,5,8-trioxanonane 400.04
    1-hexene 131.27
    2-isopropoxyethanol 377.95
    2,2,2-trifluoroethanol 304.48
    methyl butyrate 324.07

    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