2-(5-Methyl-4-thiazolyl)ethyl isobutyrate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    94021-42-8

    Molecular formula
    C10H15NO2S

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

  • Odor profile

    Fragrance
    Nutty 75.85%
    Roasted 71.26%
    Meaty 47.08%
    Hazelnut 33.78%
    Cooked 31.31%
    Coffee 31.18%
    Fatty 30.56%
    Popcorn 29.57%
    Burnt 26.17%
    Savory 25.79%

     

    Flavor
    Fruity 78.01%
    Tropical 36.15%
    Green 35.11%
    Berry 33.71%
    Grape 29.4%
    Sweet 29.19%
    Pineapple 28.7%
    Musty 24.38%
    Earthy 24.2%
    Floral 23.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.94 (neutral)

    Molecular weight
    213.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 112.93 ˚C est.

  • Synonyms

    • 94021-42-8
    • 2-(5-Methyl-4-thiazolyl)ethyl isobutyrate
    • 2-(5-Methylthiazol-4-yl)ethyl isobutyrate
    • 2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
    • IQX01OU9UR
    • EINECS 301-437-2
    • UNII-IQX01OU9UR
    • Propanoic acid, 2-methyl-, 2-(5-methyl-4-thiazolyl)ethyl ester
    • sulfuryl isobutyrate
    • 2-(5-methylthiazol-4-yl)ethylisobutyrate
    • SCHEMBL3505544
    • DTXSID80869172
    • KMEDDQQKAPHCLF-UHFFFAOYSA-N
    • AKOS015951105
    • NS00065005
    • Q27280858

  • Applications

    2-(5-Methyl-4-thiazolyl)ethyl isobutyrate (CAS 94021-42-8) is primarily used as an odorant/fragrance ingredient and as a versatile intermediate for specialty applications. In perfumery and cosmetics/personal care, it can function as an odorant additive or fragrance component to influence scent profiles. In flavor/aroma development, it may be evaluated as an aroma intermediate for savory notes in food-related product formulations. In household products, it can serve as a fragrance ingredient or odorant additive in cleaners, detergents, and related formulations. In industrial manufacturing, it can act as a synthetic building block for the preparation of heterocyclic compounds and derivatives, subject to proper handling and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 143.43
    methanol 198.91
    isopropanol 106.98
    water 3.01
    ethyl acetate 212.87
    n-propanol 109.59
    acetone 423.08
    n-butanol 115.88
    acetonitrile 277.11
    DMF 1018.58
    toluene 161.87
    isobutanol 100.03
    1,4-dioxane 299.44
    methyl acetate 275.94
    THF 387.6
    2-butanone 319.64
    n-pentanol 112.35
    sec-butanol 114.03
    n-hexane 10.46
    ethylene glycol 53.9
    NMP 801.26
    cyclohexane 11.49
    DMSO 681.94
    n-butyl acetate 174.06
    n-octanol 34.27
    chloroform 1188.47
    n-propyl acetate 165.56
    acetic acid 427.46
    dichloromethane 1056.32
    cyclohexanone 414.59
    propylene glycol 63.19
    isopropyl acetate 151.26
    DMAc 960.38
    2-ethoxyethanol 290.77
    isopentanol 132.75
    n-heptane 4.71
    ethyl formate 191.13
    1,2-dichloroethane 573.38
    n-hexanol 77.05
    2-methoxyethanol 367.68
    isobutyl acetate 110.6
    tetrachloromethane 141.53
    n-pentyl acetate 112.76
    transcutol 730.69
    n-heptanol 44.54
    ethylbenzene 94.44
    MIBK 167.4
    2-propoxyethanol 209.35
    tert-butanol 174.64
    MTBE 205.46
    2-butoxyethanol 134.09
    propionic acid 181.5
    o-xylene 125.98
    formic acid 255.64
    diethyl ether 152.67
    m-xylene 115.29
    p-xylene 145.15
    chlorobenzene 343.46
    dimethyl carbonate 155.4
    n-octane 2.43
    formamide 403.41
    cyclopentanone 486.35
    2-pentanone 239.02
    anisole 251.62
    cyclopentyl methyl ether 199.54
    gamma-butyrolactone 545.24
    1-methoxy-2-propanol 237.42
    pyridine 398.21
    3-pentanone 226.13
    furfural 676.73
    n-dodecane 2.49
    diethylene glycol 192.02
    diisopropyl ether 53.29
    tert-amyl alcohol 181.97
    acetylacetone 334.84
    n-hexadecane 2.95
    acetophenone 281.62
    methyl propionate 212.24
    isopentyl acetate 165.47
    trichloroethylene 1422.36
    n-nonanol 34.98
    cyclohexanol 127.2
    benzyl alcohol 218.94
    2-ethylhexanol 57.51
    isooctanol 44.66
    dipropyl ether 61.63
    1,2-dichlorobenzene 357.52
    ethyl lactate 97.97
    propylene carbonate 325.03
    n-methylformamide 365.7
    2-pentanol 85.21
    n-pentane 8.31
    1-propoxy-2-propanol 136.96
    1-methoxy-2-propyl acetate 202.82
    2-(2-methoxypropoxy) propanol 167.78
    mesitylene 68.38
    ε-caprolactone 354.31
    p-cymene 51.19
    epichlorohydrin 710.14
    1,1,1-trichloroethane 555.83
    2-aminoethanol 103.58
    morpholine-4-carbaldehyde 706.91
    sulfolane 703.14
    2,2,4-trimethylpentane 12.62
    2-methyltetrahydrofuran 278.13
    n-hexyl acetate 125.91
    isooctane 7.25
    2-(2-butoxyethoxy)ethanol 195.58
    sec-butyl acetate 123.71
    tert-butyl acetate 190.11
    decalin 16.12
    glycerin 135.76
    diglyme 422.99
    acrylic acid 239.27
    isopropyl myristate 51.13
    n-butyric acid 227.56
    acetyl acetate 202.51
    di(2-ethylhexyl) phthalate 76.69
    ethyl propionate 138.65
    nitromethane 816.91
    1,2-diethoxyethane 199.62
    benzonitrile 284.66
    trioctyl phosphate 43.6
    1-bromopropane 217.62
    gamma-valerolactone 682.3
    n-decanol 25.45
    triethyl phosphate 90.17
    4-methyl-2-pentanol 66.58
    propionitrile 170.12
    vinylene carbonate 345.42
    1,1,2-trichlorotrifluoroethane 590.11
    DMS 198.7
    cumene 67.55
    2-octanol 31.91
    2-hexanone 187.38
    octyl acetate 64.82
    limonene 66.56
    1,2-dimethoxyethane 432.47
    ethyl orthosilicate 85.07
    tributyl phosphate 66.25
    diacetone alcohol 211.52
    N,N-dimethylaniline 194.67
    acrylonitrile 287.38
    aniline 218.16
    1,3-propanediol 147.15
    bromobenzene 352.68
    dibromomethane 576.43
    1,1,2,2-tetrachloroethane 994.1
    2-methyl-cyclohexyl acetate 124.44
    tetrabutyl urea 85.77
    diisobutyl methanol 41.76
    2-phenylethanol 148.92
    styrene 134.0
    dioctyl adipate 89.26
    dimethyl sulfate 338.84
    ethyl butyrate 122.73
    methyl lactate 132.09
    butyl lactate 106.21
    diethyl carbonate 104.77
    propanediol butyl ether 125.64
    triethyl orthoformate 99.31
    p-tert-butyltoluene 48.51
    methyl 4-tert-butylbenzoate 170.02
    morpholine 344.12
    tert-butylamine 107.62
    n-dodecanol 19.46
    dimethoxymethane 337.84
    ethylene carbonate 254.91
    cyrene 243.19
    2-ethoxyethyl acetate 204.62
    2-ethylhexyl acetate 137.74
    1,2,4-trichlorobenzene 443.48
    4-methylpyridine 503.84
    dibutyl ether 51.72
    2,6-dimethyl-4-heptanol 41.76
    DEF 356.01
    dimethyl isosorbide 278.29
    tetrachloroethylene 594.77
    eugenol 167.39
    triacetin 186.36
    span 80 120.65
    1,4-butanediol 93.07
    1,1-dichloroethane 526.68
    2-methyl-1-pentanol 135.65
    methyl formate 297.49
    2-methyl-1-butanol 124.22
    n-decane 3.95
    butyronitrile 163.33
    3,7-dimethyl-1-octanol 50.24
    1-chlorooctane 28.04
    1-chlorotetradecane 11.99
    n-nonane 3.31
    undecane 3.0
    tert-butylcyclohexane 15.26
    cyclooctane 4.74
    cyclopentanol 129.58
    tetrahydropyran 207.89
    tert-amyl methyl ether 172.88
    2,5,8-trioxanonane 279.49
    1-hexene 55.25
    2-isopropoxyethanol 194.28
    2,2,2-trifluoroethanol 259.68
    methyl butyrate 198.52

    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