Thiazole, 5-butyl-

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  • Identifiers

    CAS number
    52414-90-1

    Molecular formula
    C7H11NS

    SMILES
    CCCCC1=CN=CS1

    Safety labels

  • Odor profile

    Fragrance
    Green 85.74%
    Vegetable 63.35%
    Nutty 54.83%
    Roasted 47.13%
    Meaty 44.21%
    Earthy 42.11%
    Herbal 41.15%
    Fatty 41.11%
    Musty 29.66%
    Leafy 28.89%

     

    Flavor
    Green 84.57%
    Nutty 57.8%
    Fatty 57.46%
    Fruity 56.84%
    Vegetable 51.99%
    Earthy 48.79%
    Pepper 38.18%
    Meaty 36.61%
    Herbal 35.7%
    Roasted 35.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.72 (weak acid)

    Molecular weight
    141.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point

    • 73.26 ˚C est.

  • Synonyms

    • Thiazole, 5-butyl-
    • 5-Butylthiazole
    • 5-Butyl-1,3-thiazole #
    • SCHEMBL1527343
    • SCHEMBL5000090
    • SCHEMBL5004070
    • SCHEMBL28163849
    • SCHEMBL28860407
    • ZFNKEBZBVNSUCV-UHFFFAOYSA-N
    • DB-317571
    • 52414-90-1
    • 52414-90-1

  • Applications

    Chemical name: Thiazole, 5-butyl-, CAS number: 52414-90-1. Thiazole, 5-butyl- is a heterocyclic compound containing sulfur and nitrogen that is primarily used as an intermediate and building block in the synthesis of compounds for pharmaceutical applications and agrochemicals. It is commonly employed as a starting material for the preparation of thiazole derivatives used in drug discovery and crop protection. It also serves as a building block in the synthesis of specialty materials and polymers, and it supports coatings and pigments used in paints and inks. In fragrance and flavor research, it may act as a precursor to thiazole-containing aroma or flavor-active compounds; overall, its use spans pharmaceutical and agrochemical intermediates, specialty materials, coatings/pigments, and fragrance-related research, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 180.31
    methanol 82.67
    isopropanol 164.63
    water 0.22
    ethyl acetate 236.83
    n-propanol 170.31
    acetone 463.06
    n-butanol 171.63
    acetonitrile 182.76
    DMF 692.69
    toluene 216.03
    isobutanol 149.25
    1,4-dioxane 368.27
    methyl acetate 257.6
    THF 601.73
    2-butanone 366.94
    n-pentanol 118.99
    sec-butanol 148.56
    n-hexane 12.21
    ethylene glycol 48.33
    NMP 562.05
    cyclohexane 50.75
    DMSO 745.04
    n-butyl acetate 330.58
    n-octanol 98.13
    chloroform 866.55
    n-propyl acetate 173.32
    acetic acid 226.82
    dichloromethane 870.79
    cyclohexanone 648.27
    propylene glycol 83.47
    isopropyl acetate 143.81
    DMAc 371.65
    2-ethoxyethanol 154.31
    isopentanol 154.9
    n-heptane 35.7
    ethyl formate 188.49
    1,2-dichloroethane 515.81
    n-hexanol 229.56
    2-methoxyethanol 242.82
    isobutyl acetate 130.92
    tetrachloromethane 143.64
    n-pentyl acetate 146.21
    transcutol 548.42
    n-heptanol 102.6
    ethylbenzene 91.31
    MIBK 155.96
    2-propoxyethanol 281.58
    tert-butanol 204.59
    MTBE 145.91
    2-butoxyethanol 157.79
    propionic acid 191.88
    o-xylene 134.81
    formic acid 31.99
    diethyl ether 128.44
    m-xylene 145.05
    p-xylene 127.44
    chlorobenzene 340.74
    dimethyl carbonate 99.11
    n-octane 13.65
    formamide 62.28
    cyclopentanone 737.7
    2-pentanone 282.72
    anisole 181.35
    cyclopentyl methyl ether 262.62
    gamma-butyrolactone 598.13
    1-methoxy-2-propanol 215.98
    pyridine 536.14
    3-pentanone 204.38
    furfural 583.94
    n-dodecane 15.4
    diethylene glycol 184.5
    diisopropyl ether 51.32
    tert-amyl alcohol 159.87
    acetylacetone 325.15
    n-hexadecane 17.77
    acetophenone 204.35
    methyl propionate 203.85
    isopentyl acetate 254.66
    trichloroethylene 1115.4
    n-nonanol 89.79
    cyclohexanol 223.77
    benzyl alcohol 169.98
    2-ethylhexanol 154.06
    isooctanol 86.27
    dipropyl ether 164.0
    1,2-dichlorobenzene 310.39
    ethyl lactate 91.04
    propylene carbonate 359.84
    n-methylformamide 201.71
    2-pentanol 113.56
    n-pentane 15.56
    1-propoxy-2-propanol 256.72
    1-methoxy-2-propyl acetate 254.73
    2-(2-methoxypropoxy) propanol 172.46
    mesitylene 88.39
    ε-caprolactone 395.02
    p-cymene 106.71
    epichlorohydrin 564.84
    1,1,1-trichloroethane 510.71
    2-aminoethanol 90.61
    morpholine-4-carbaldehyde 459.33
    sulfolane 742.25
    2,2,4-trimethylpentane 16.37
    2-methyltetrahydrofuran 379.74
    n-hexyl acetate 189.9
    isooctane 14.03
    2-(2-butoxyethoxy)ethanol 211.65
    sec-butyl acetate 111.14
    tert-butyl acetate 166.92
    decalin 29.32
    glycerin 110.86
    diglyme 374.95
    acrylic acid 180.85
    isopropyl myristate 92.19
    n-butyric acid 259.1
    acetyl acetate 160.18
    di(2-ethylhexyl) phthalate 107.25
    ethyl propionate 131.07
    nitromethane 390.5
    1,2-diethoxyethane 230.27
    benzonitrile 296.61
    trioctyl phosphate 80.54
    1-bromopropane 252.32
    gamma-valerolactone 641.7
    n-decanol 74.55
    triethyl phosphate 95.73
    4-methyl-2-pentanol 73.96
    propionitrile 184.59
    vinylene carbonate 352.37
    1,1,2-trichlorotrifluoroethane 354.93
    DMS 154.63
    cumene 70.25
    2-octanol 72.65
    2-hexanone 191.51
    octyl acetate 114.27
    limonene 165.12
    1,2-dimethoxyethane 287.92
    ethyl orthosilicate 89.54
    tributyl phosphate 91.36
    diacetone alcohol 205.02
    N,N-dimethylaniline 133.86
    acrylonitrile 267.27
    aniline 225.94
    1,3-propanediol 132.08
    bromobenzene 389.64
    dibromomethane 553.48
    1,1,2,2-tetrachloroethane 771.16
    2-methyl-cyclohexyl acetate 179.64
    tetrabutyl urea 133.07
    diisobutyl methanol 96.87
    2-phenylethanol 202.25
    styrene 128.99
    dioctyl adipate 138.15
    dimethyl sulfate 182.18
    ethyl butyrate 195.07
    methyl lactate 115.52
    butyl lactate 133.5
    diethyl carbonate 132.86
    propanediol butyl ether 168.34
    triethyl orthoformate 142.97
    p-tert-butyltoluene 104.11
    methyl 4-tert-butylbenzoate 183.2
    morpholine 397.18
    tert-butylamine 127.42
    n-dodecanol 64.96
    dimethoxymethane 252.27
    ethylene carbonate 269.3
    cyrene 197.31
    2-ethoxyethyl acetate 202.36
    2-ethylhexyl acetate 213.42
    1,2,4-trichlorobenzene 356.79
    4-methylpyridine 489.02
    dibutyl ether 116.64
    2,6-dimethyl-4-heptanol 96.87
    DEF 287.07
    dimethyl isosorbide 317.0
    tetrachloroethylene 447.77
    eugenol 187.07
    triacetin 195.51
    span 80 188.49
    1,4-butanediol 69.91
    1,1-dichloroethane 490.19
    2-methyl-1-pentanol 112.93
    methyl formate 178.41
    2-methyl-1-butanol 142.04
    n-decane 20.83
    butyronitrile 227.37
    3,7-dimethyl-1-octanol 110.48
    1-chlorooctane 83.07
    1-chlorotetradecane 44.21
    n-nonane 18.83
    undecane 17.66
    tert-butylcyclohexane 25.69
    cyclooctane 18.58
    cyclopentanol 237.53
    tetrahydropyran 373.88
    tert-amyl methyl ether 113.57
    2,5,8-trioxanonane 283.55
    1-hexene 65.47
    2-isopropoxyethanol 132.37
    2,2,2-trifluoroethanol 74.01
    methyl butyrate 192.19

    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