2-Ethyl-3-hydroxy-4H-pyran-4-thione

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  • Identifiers

    CAS number
    84642-58-0

    Molecular formula
    C7H8O2S

    SMILES
    CCC1=C(C(=S)C=CO1)O

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 64.27%
    Fruity 60.93%
    Sweet 53.94%
    Burnt 46.84%
    Roasted 38.35%
    Strawberry 31.74%
    Coffee 29.88%
    Meaty 28.67%
    Berry 26.96%
    Sulfurous 25.45%

     

    Flavor
    Sweet 68.06%
    Caramel 54.91%
    Fruity 38.35%
    Coffee 37.34%
    Creamy 34.23%
    Almond 33.08%
    Bread 33.06%
    Burnt 31.72%
    Coconut 30.22%
    Nutty 29.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    9.69 (weak base)

    Molecular weight
    156.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 89.46 ˚C est.

  • Synonyms

    • 2-Ethyl-3-hydroxy-4H-pyran-4-thione
    • EINECS 283-435-0
    • 84642-58-0
    • 784Z3K321B
    • UNII-784Z3K321B
    • 2-Ethyl-3-hydroxy-4-pyranthione
    • DTXSID50233644
    • 4H-Pyran-4-thione, 2-ethyl-3-hydroxy-
    • RefChem:86885
    • DTXCID80156135
    • 283-435-0
    • AKZKYXGJTDNWLR-UHFFFAOYSA-N
    • NS00038593
    • 84642-58-0

  • Applications

    For 2-Ethyl-3-hydroxy-4H-pyran-4-thione (CAS 84642-58-0), it is mainly used as an organic intermediate and building block in heterocyclic synthesis; it is commonly evaluated as a precursor for pharmaceuticals and agrochemicals in research and development, enabling the construction of related sulfur-containing heterocycles; in materials science contexts, it may serve as a starting point for dye and specialty polymer chemistries and for functionalization of organic matrices; in laboratory-scale synthesis, it can participate in thione-based transformations, making it a useful reagent for synthetic chemists under appropriate handling and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 182.89
    methanol 301.79
    isopropanol 119.46
    water 7.34
    ethyl acetate 267.99
    n-propanol 129.66
    acetone 613.14
    n-butanol 96.36
    acetonitrile 355.98
    DMF 926.81
    toluene 90.4
    isobutanol 78.28
    1,4-dioxane 707.24
    methyl acetate 359.32
    THF 659.3
    2-butanone 301.85
    n-pentanol 100.86
    sec-butanol 89.2
    n-hexane 10.49
    ethylene glycol 144.23
    NMP 573.07
    cyclohexane 13.91
    DMSO 1286.57
    n-butyl acetate 203.18
    n-octanol 76.77
    chloroform 393.35
    n-propyl acetate 238.94
    acetic acid 283.05
    dichloromethane 556.07
    cyclohexanone 379.56
    propylene glycol 73.11
    isopropyl acetate 156.37
    DMAc 479.76
    2-ethoxyethanol 341.07
    isopentanol 87.09
    n-heptane 14.76
    ethyl formate 250.42
    1,2-dichloroethane 451.72
    n-hexanol 96.18
    2-methoxyethanol 478.44
    isobutyl acetate 123.64
    tetrachloromethane 89.06
    n-pentyl acetate 148.14
    transcutol 528.42
    n-heptanol 72.88
    ethylbenzene 65.41
    MIBK 147.64
    2-propoxyethanol 257.98
    tert-butanol 154.55
    MTBE 172.43
    2-butoxyethanol 170.8
    propionic acid 178.33
    o-xylene 78.69
    formic acid 192.15
    diethyl ether 187.34
    m-xylene 81.02
    p-xylene 94.15
    chlorobenzene 172.27
    dimethyl carbonate 191.08
    n-octane 10.14
    formamide 362.91
    cyclopentanone 570.57
    2-pentanone 236.09
    anisole 188.94
    cyclopentyl methyl ether 207.15
    gamma-butyrolactone 731.44
    1-methoxy-2-propanol 277.47
    pyridine 324.7
    3-pentanone 196.62
    furfural 584.82
    n-dodecane 10.43
    diethylene glycol 309.0
    diisopropyl ether 64.81
    tert-amyl alcohol 116.3
    acetylacetone 402.71
    n-hexadecane 12.09
    acetophenone 201.8
    methyl propionate 233.01
    isopentyl acetate 162.04
    trichloroethylene 741.14
    n-nonanol 69.47
    cyclohexanol 87.93
    benzyl alcohol 147.64
    2-ethylhexanol 71.65
    isooctanol 63.63
    dipropyl ether 106.18
    1,2-dichlorobenzene 185.12
    ethyl lactate 120.53
    propylene carbonate 289.08
    n-methylformamide 453.91
    2-pentanol 72.56
    n-pentane 10.39
    1-propoxy-2-propanol 166.14
    1-methoxy-2-propyl acetate 203.78
    2-(2-methoxypropoxy) propanol 145.56
    mesitylene 60.42
    ε-caprolactone 325.68
    p-cymene 52.65
    epichlorohydrin 714.71
    1,1,1-trichloroethane 303.04
    2-aminoethanol 138.98
    morpholine-4-carbaldehyde 650.77
    sulfolane 903.99
    2,2,4-trimethylpentane 11.1
    2-methyltetrahydrofuran 321.75
    n-hexyl acetate 168.39
    isooctane 10.18
    2-(2-butoxyethoxy)ethanol 211.75
    sec-butyl acetate 132.08
    tert-butyl acetate 185.71
    decalin 15.03
    glycerin 158.21
    diglyme 477.79
    acrylic acid 205.34
    isopropyl myristate 76.43
    n-butyric acid 176.26
    acetyl acetate 206.57
    di(2-ethylhexyl) phthalate 68.67
    ethyl propionate 183.15
    nitromethane 945.6
    1,2-diethoxyethane 221.09
    benzonitrile 222.64
    trioctyl phosphate 57.25
    1-bromopropane 140.53
    gamma-valerolactone 723.93
    n-decanol 55.98
    triethyl phosphate 88.31
    4-methyl-2-pentanol 55.75
    propionitrile 185.08
    vinylene carbonate 299.78
    1,1,2-trichlorotrifluoroethane 378.94
    DMS 199.76
    cumene 51.92
    2-octanol 60.05
    2-hexanone 196.29
    octyl acetate 93.76
    limonene 66.46
    1,2-dimethoxyethane 554.44
    ethyl orthosilicate 83.68
    tributyl phosphate 66.67
    diacetone alcohol 190.0
    N,N-dimethylaniline 127.92
    acrylonitrile 319.22
    aniline 121.99
    1,3-propanediol 188.06
    bromobenzene 175.07
    dibromomethane 298.53
    1,1,2,2-tetrachloroethane 465.76
    2-methyl-cyclohexyl acetate 114.12
    tetrabutyl urea 93.95
    diisobutyl methanol 55.11
    2-phenylethanol 130.35
    styrene 90.9
    dioctyl adipate 103.55
    dimethyl sulfate 373.69
    ethyl butyrate 152.3
    methyl lactate 149.41
    butyl lactate 105.92
    diethyl carbonate 113.43
    propanediol butyl ether 150.18
    triethyl orthoformate 106.67
    p-tert-butyltoluene 54.68
    methyl 4-tert-butylbenzoate 154.47
    morpholine 509.74
    tert-butylamine 83.41
    n-dodecanol 45.44
    dimethoxymethane 490.92
    ethylene carbonate 248.95
    cyrene 181.2
    2-ethoxyethyl acetate 223.7
    2-ethylhexyl acetate 131.23
    1,2,4-trichlorobenzene 212.76
    4-methylpyridine 268.75
    dibutyl ether 93.7
    2,6-dimethyl-4-heptanol 55.11
    DEF 292.16
    dimethyl isosorbide 278.93
    tetrachloroethylene 354.81
    eugenol 167.46
    triacetin 189.06
    span 80 114.4
    1,4-butanediol 113.91
    1,1-dichloroethane 295.32
    2-methyl-1-pentanol 89.23
    methyl formate 484.13
    2-methyl-1-butanol 76.63
    n-decane 15.14
    butyronitrile 165.28
    3,7-dimethyl-1-octanol 66.1
    1-chlorooctane 60.3
    1-chlorotetradecane 29.71
    n-nonane 13.82
    undecane 12.45
    tert-butylcyclohexane 16.28
    cyclooctane 8.23
    cyclopentanol 124.97
    tetrahydropyran 295.28
    tert-amyl methyl ether 122.27
    2,5,8-trioxanonane 293.28
    1-hexene 42.61
    2-isopropoxyethanol 209.92
    2,2,2-trifluoroethanol 169.34
    methyl butyrate 238.82

    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