4,5-Dimethylthiazole

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  • Identifiers

    CAS number
    3581-91-7

    Molecular formula
    C5H7NS

    SMILES
    CC1=C(SC=N1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 82.64%
    Green 73.51%
    Roasted 73.25%
    Meaty 69.72%
    Vegetable 59.78%
    Cocoa 57.56%
    Coffee 49.21%
    Musty 49.14%
    Hazelnut 46.38%
    Earthy 45.83%

     

    Flavor
    Nutty 83.05%
    Green 69.05%
    Roasted 57.27%
    Vegetable 52.82%
    Cocoa 46.11%
    Coffee 41.75%
    Hazelnut 41.3%
    Earthy 39.12%
    Musty 37.31%
    Roast 36.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.08 (neutral)

    Molecular weight
    113.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 83 - 84 °C

    Boiling point

    • 157.00 to 159.00 °C. @ 760.00 mm Hg

    Flash point

    • 37.33 ˚C est.

    Solubility expt.

    • Soluble in ether
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 4,5-DIMETHYLTHIAZOLE
    • 3581-91-7
    • 4,5-Dimethyl-1,3-thiazole
    • Thiazole, 4,5-dimethyl-
    • 4,5-dimethyl thiazole
    • 4,5-dimethyl-thiazole
    • FEMA No. 3274
    • EINECS 222-703-3
    • MFCD00005336
    • BRN 0105694
    • U3RP5I088G
    • DTXSID40189348
    • 4-27-00-00986 (Beilstein Handbook Reference)
    • 4,5-DIMETHYL THIAZOLE [FHFI]
    • UNII-U3RP5I088G
    • 4,5-Dimethylthiazole, 97%
    • SCHEMBL104484
    • FEMA 3274
    • 4,5-Dimethyl-1,3-thiazole #
    • DTXCID70111839
    • CHEBI:193947
    • 4,5-Dimethylthiazole, >=97%, FG
    • AKOS005207225
    • CS-W011256
    • (trichloromethyl)-Phosphonous dichloride
    • BP-10468
    • CS-17342
    • D2142
    • NS00022095
    • EN300-50400
    • A822988
    • Q27290649
    • Z600503292
    • InChI=1/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H
    • 222-703-3

  • Applications

    4,5-Dimethylthiazole (CAS 3581-91-7) is used as a building block in the synthesis of nitrogen- and sulfur-containing heterocycles, making it relevant as an intermediate in pharmaceutical and agrochemical development. It may also serve as an odor-active component or fragrance intermediate in perfumery and flavor research, and can function as a precursor for materials-oriented applications in polymers and plastics when extended to appropriate derivatives. In addition, it is commonly evaluated as an intermediate for materials development and academic/industrial research, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 340.6
    methanol 508.35
    isopropanol 250.18
    water 37.09
    ethyl acetate 234.07
    n-propanol 280.69
    acetone 326.96
    n-butanol 253.05
    acetonitrile 331.79
    DMF 583.01
    toluene 212.75
    isobutanol 215.37
    1,4-dioxane 496.39
    methyl acetate 324.81
    THF 369.91
    2-butanone 310.58
    n-pentanol 172.47
    sec-butanol 266.68
    n-hexane 26.64
    ethylene glycol 119.91
    NMP 388.15
    cyclohexane 41.23
    DMSO 305.31
    n-butyl acetate 96.73
    n-octanol 85.53
    chloroform 954.34
    n-propyl acetate 106.73
    acetic acid 271.42
    dichloromethane 703.6
    cyclohexanone 272.33
    propylene glycol 143.72
    isopropyl acetate 133.42
    DMAc 581.02
    2-ethoxyethanol 300.83
    isopentanol 185.85
    n-heptane 25.64
    ethyl formate 179.36
    1,2-dichloroethane 330.49
    n-hexanol 128.65
    2-methoxyethanol 453.15
    isobutyl acetate 73.52
    tetrachloromethane 259.21
    n-pentyl acetate 101.79
    transcutol 430.93
    n-heptanol 102.27
    ethylbenzene 101.22
    MIBK 120.51
    2-propoxyethanol 219.13
    tert-butanol 238.79
    MTBE 211.88
    2-butoxyethanol 176.57
    propionic acid 227.53
    o-xylene 158.55
    formic acid 200.33
    diethyl ether 258.99
    m-xylene 128.4
    p-xylene 150.43
    chlorobenzene 264.86
    dimethyl carbonate 127.31
    n-octane 13.81
    formamide 354.32
    cyclopentanone 303.79
    2-pentanone 200.63
    anisole 234.36
    cyclopentyl methyl ether 192.92
    gamma-butyrolactone 303.39
    1-methoxy-2-propanol 314.23
    pyridine 445.65
    3-pentanone 198.26
    furfural 390.43
    n-dodecane 10.86
    diethylene glycol 177.62
    diisopropyl ether 71.62
    tert-amyl alcohol 236.24
    acetylacetone 207.73
    n-hexadecane 12.15
    acetophenone 204.74
    methyl propionate 217.79
    isopentyl acetate 91.02
    trichloroethylene 696.89
    n-nonanol 81.29
    cyclohexanol 182.01
    benzyl alcohol 190.29
    2-ethylhexanol 79.9
    isooctanol 82.66
    dipropyl ether 92.93
    1,2-dichlorobenzene 244.5
    ethyl lactate 70.73
    propylene carbonate 161.05
    n-methylformamide 335.98
    2-pentanol 174.25
    n-pentane 41.15
    1-propoxy-2-propanol 149.71
    1-methoxy-2-propyl acetate 133.08
    2-(2-methoxypropoxy) propanol 140.68
    mesitylene 77.35
    ε-caprolactone 218.67
    p-cymene 58.36
    epichlorohydrin 392.09
    1,1,1-trichloroethane 472.66
    2-aminoethanol 223.13
    morpholine-4-carbaldehyde 441.77
    sulfolane 274.42
    2,2,4-trimethylpentane 24.51
    2-methyltetrahydrofuran 287.24
    n-hexyl acetate 118.15
    isooctane 14.64
    2-(2-butoxyethoxy)ethanol 181.88
    sec-butyl acetate 81.28
    tert-butyl acetate 133.5
    decalin 25.51
    glycerin 173.34
    diglyme 354.73
    acrylic acid 220.35
    isopropyl myristate 55.33
    n-butyric acid 217.41
    acetyl acetate 148.56
    di(2-ethylhexyl) phthalate 61.05
    ethyl propionate 101.97
    nitromethane 483.28
    1,2-diethoxyethane 178.97
    benzonitrile 212.34
    trioctyl phosphate 39.38
    1-bromopropane 208.57
    gamma-valerolactone 424.5
    n-decanol 58.5
    triethyl phosphate 60.58
    4-methyl-2-pentanol 87.87
    propionitrile 259.03
    vinylene carbonate 204.36
    1,1,2-trichlorotrifluoroethane 361.36
    DMS 116.03
    cumene 67.84
    2-octanol 72.52
    2-hexanone 130.54
    octyl acetate 69.47
    limonene 77.78
    1,2-dimethoxyethane 343.65
    ethyl orthosilicate 60.79
    tributyl phosphate 44.08
    diacetone alcohol 165.69
    N,N-dimethylaniline 167.21
    acrylonitrile 301.72
    aniline 295.29
    1,3-propanediol 242.03
    bromobenzene 258.28
    dibromomethane 430.66
    1,1,2,2-tetrachloroethane 546.34
    2-methyl-cyclohexyl acetate 84.9
    tetrabutyl urea 59.81
    diisobutyl methanol 50.62
    2-phenylethanol 158.91
    styrene 132.27
    dioctyl adipate 73.02
    dimethyl sulfate 197.33
    ethyl butyrate 87.09
    methyl lactate 127.92
    butyl lactate 78.54
    diethyl carbonate 68.52
    propanediol butyl ether 128.73
    triethyl orthoformate 76.97
    p-tert-butyltoluene 59.49
    methyl 4-tert-butylbenzoate 139.77
    morpholine 466.15
    tert-butylamine 173.26
    n-dodecanol 44.87
    dimethoxymethane 304.46
    ethylene carbonate 156.24
    cyrene 159.74
    2-ethoxyethyl acetate 155.99
    2-ethylhexyl acetate 79.91
    1,2,4-trichlorobenzene 304.44
    4-methylpyridine 406.46
    dibutyl ether 84.56
    2,6-dimethyl-4-heptanol 50.62
    DEF 257.01
    dimethyl isosorbide 211.95
    tetrachloroethylene 431.0
    eugenol 160.07
    triacetin 132.89
    span 80 117.13
    1,4-butanediol 117.18
    1,1-dichloroethane 434.65
    2-methyl-1-pentanol 144.13
    methyl formate 220.33
    2-methyl-1-butanol 203.98
    n-decane 17.68
    butyronitrile 214.36
    3,7-dimethyl-1-octanol 77.36
    1-chlorooctane 59.82
    1-chlorotetradecane 27.47
    n-nonane 16.19
    undecane 13.22
    tert-butylcyclohexane 25.48
    cyclooctane 17.28
    cyclopentanol 193.54
    tetrahydropyran 297.91
    tert-amyl methyl ether 175.08
    2,5,8-trioxanonane 247.29
    1-hexene 79.96
    2-isopropoxyethanol 191.88
    2,2,2-trifluoroethanol 192.75
    methyl butyrate 127.1

    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