4-Thiazoleethanol, 5-methyl-, propanoate (ester)

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  • Identifiers

    CAS number
    94021-43-9

    Molecular formula
    C9H13NO2S

    SMILES
    CCC(=O)OCCC1=C(SC=N1)C

    Safety labels

  • Odor profile

    Fragrance
    Nutty 82.98%
    Roasted 77.01%
    Meaty 55.03%
    Popcorn 38.63%
    Hazelnut 37.69%
    Coffee 34.2%
    Fatty 33.75%
    Cooked 33.48%
    Beefy 29.5%
    Burnt 29.38%

     

    Flavor
    Fruity 80.88%
    Sweet 46.65%
    Pineapple 37.99%
    Green 37.22%
    Floral 33.79%
    Tropical 33.49%
    Berry 32.76%
    Grape 32.42%
    Nutty 31.09%
    Fatty 29.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.95 (neutral)

    Molecular weight
    199.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 110.24 ˚C est.

  • Synonyms

    • 4-Thiazoleethanol, 5-methyl-, propanoate (ester)
    • RefChem:526987
    • 2-(5-Methylthiazol-4-yl)ethyl propionate
    • 94021-43-9
    • EINECS 301-438-8
    • 2-(5-methyl-1,3-thiazol-4-yl)ethyl propanoate
    • 2-(5-methylthiazol-4-yl)ethyl propanoate
    • DTXSID60240243
    • HEVNJCHQOIKSBD-UHFFFAOYSA-N
    • NS00039897
    • 94021-43-9

  • Applications

    4-Thiazoleethanol, 5-methyl-, propanoate (ester) (CAS 94021-43-9) is primarily used as an organic synthesis intermediate with fragrance-related applications. In perfumery and personal care, it can function as an odorant or fragrance ingredient, and it may appear as a precursor in limited flavor formulations. It can also serve as a building block in industrial manufacturing for specialty chemicals, including derivatives used in polymers/plastics and coatings/inks. Additionally, it may be evaluated as a starting material for thiazole-containing intermediates in research and development projects, subject to regulatory constraints. In household products, it can contribute to fragrance profiles where formulation limits permit.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 67.86
    methanol 98.24
    isopropanol 50.99
    water 2.04
    ethyl acetate 100.88
    n-propanol 56.73
    acetone 206.48
    n-butanol 57.44
    acetonitrile 124.71
    DMF 767.12
    toluene 80.77
    isobutanol 50.0
    1,4-dioxane 206.72
    methyl acetate 133.1
    THF 234.15
    2-butanone 170.56
    n-pentanol 52.99
    sec-butanol 56.38
    n-hexane 4.4
    ethylene glycol 34.1
    NMP 649.12
    cyclohexane 5.99
    DMSO 499.52
    n-butyl acetate 73.61
    n-octanol 12.3
    chloroform 531.22
    n-propyl acetate 69.44
    acetic acid 236.54
    dichloromethane 493.77
    cyclohexanone 250.32
    propylene glycol 38.72
    isopropyl acetate 70.09
    DMAc 816.77
    2-ethoxyethanol 170.42
    isopentanol 62.8
    n-heptane 2.05
    ethyl formate 90.52
    1,2-dichloroethane 285.71
    n-hexanol 32.72
    2-methoxyethanol 233.67
    isobutyl acetate 50.52
    tetrachloromethane 58.78
    n-pentyl acetate 43.94
    transcutol 451.1
    n-heptanol 17.6
    ethylbenzene 44.27
    MIBK 75.45
    2-propoxyethanol 113.82
    tert-butanol 88.34
    MTBE 100.4
    2-butoxyethanol 64.21
    propionic acid 100.9
    o-xylene 67.57
    formic acid 152.84
    diethyl ether 74.07
    m-xylene 53.18
    p-xylene 67.41
    chlorobenzene 182.83
    dimethyl carbonate 90.55
    n-octane 0.87
    formamide 256.78
    cyclopentanone 294.6
    2-pentanone 110.95
    anisole 159.96
    cyclopentyl methyl ether 107.91
    gamma-butyrolactone 335.95
    1-methoxy-2-propanol 145.08
    pyridine 260.66
    3-pentanone 118.15
    furfural 484.16
    n-dodecane 0.99
    diethylene glycol 125.87
    diisopropyl ether 24.04
    tert-amyl alcohol 92.36
    acetylacetone 183.14
    n-hexadecane 1.19
    acetophenone 175.09
    methyl propionate 110.6
    isopentyl acetate 76.65
    trichloroethylene 745.72
    n-nonanol 13.96
    cyclohexanol 65.93
    benzyl alcohol 127.76
    2-ethylhexanol 26.57
    isooctanol 18.24
    dipropyl ether 29.77
    1,2-dichlorobenzene 202.35
    ethyl lactate 56.92
    propylene carbonate 172.07
    n-methylformamide 229.38
    2-pentanol 37.84
    n-pentane 3.57
    1-propoxy-2-propanol 71.81
    1-methoxy-2-propyl acetate 111.84
    2-(2-methoxypropoxy) propanol 110.89
    mesitylene 33.05
    ε-caprolactone 203.32
    p-cymene 24.85
    epichlorohydrin 429.09
    1,1,1-trichloroethane 246.54
    2-aminoethanol 64.07
    morpholine-4-carbaldehyde 582.56
    sulfolane 486.73
    2,2,4-trimethylpentane 5.92
    2-methyltetrahydrofuran 156.83
    n-hexyl acetate 51.26
    isooctane 3.02
    2-(2-butoxyethoxy)ethanol 121.14
    sec-butyl acetate 58.0
    tert-butyl acetate 92.37
    decalin 8.01
    glycerin 99.1
    diglyme 268.45
    acrylic acid 145.87
    isopropyl myristate 25.29
    n-butyric acid 110.4
    acetyl acetate 101.48
    di(2-ethylhexyl) phthalate 43.76
    ethyl propionate 70.36
    nitromethane 488.82
    1,2-diethoxyethane 104.74
    benzonitrile 155.49
    trioctyl phosphate 21.21
    1-bromopropane 96.81
    gamma-valerolactone 488.3
    n-decanol 10.75
    triethyl phosphate 55.0
    4-methyl-2-pentanol 29.35
    propionitrile 86.1
    vinylene carbonate 203.75
    1,1,2-trichlorotrifluoroethane 382.66
    DMS 110.17
    cumene 31.79
    2-octanol 11.66
    2-hexanone 86.05
    octyl acetate 30.42
    limonene 33.66
    1,2-dimethoxyethane 276.63
    ethyl orthosilicate 50.51
    tributyl phosphate 34.03
    diacetone alcohol 112.95
    N,N-dimethylaniline 117.58
    acrylonitrile 153.73
    aniline 131.45
    1,3-propanediol 88.5
    bromobenzene 181.05
    dibromomethane 248.07
    1,1,2,2-tetrachloroethane 507.34
    2-methyl-cyclohexyl acetate 69.86
    tetrabutyl urea 51.52
    diisobutyl methanol 18.79
    2-phenylethanol 77.35
    styrene 69.42
    dioctyl adipate 51.65
    dimethyl sulfate 233.47
    ethyl butyrate 61.12
    methyl lactate 86.12
    butyl lactate 49.67
    diethyl carbonate 56.5
    propanediol butyl ether 61.47
    triethyl orthoformate 56.28
    p-tert-butyltoluene 23.7
    methyl 4-tert-butylbenzoate 99.74
    morpholine 234.88
    tert-butylamine 51.62
    n-dodecanol 8.59
    dimethoxymethane 214.13
    ethylene carbonate 139.22
    cyrene 174.86
    2-ethoxyethyl acetate 96.88
    2-ethylhexyl acetate 64.65
    1,2,4-trichlorobenzene 260.66
    4-methylpyridine 295.14
    dibutyl ether 22.32
    2,6-dimethyl-4-heptanol 18.79
    DEF 215.88
    dimethyl isosorbide 186.24
    tetrachloroethylene 297.41
    eugenol 104.83
    triacetin 100.93
    span 80 72.92
    1,4-butanediol 52.42
    1,1-dichloroethane 234.22
    2-methyl-1-pentanol 65.5
    methyl formate 168.87
    2-methyl-1-butanol 62.07
    n-decane 1.46
    butyronitrile 75.82
    3,7-dimethyl-1-octanol 21.09
    1-chlorooctane 10.02
    1-chlorotetradecane 5.24
    n-nonane 1.17
    undecane 1.16
    tert-butylcyclohexane 6.68
    cyclooctane 2.17
    cyclopentanol 68.66
    tetrahydropyran 120.84
    tert-amyl methyl ether 89.13
    2,5,8-trioxanonane 203.7
    1-hexene 21.98
    2-isopropoxyethanol 107.05
    2,2,2-trifluoroethanol 143.29
    methyl butyrate 93.94

    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