2,4,5-Trimethyloxazole

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  • Identifiers

    CAS number
    20662-84-4

    Molecular formula
    C6H9NO

    SMILES
    CC1=C(OC(=N1)C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 72.37%
    Green 71.6%
    Roasted 69.52%
    Vegetable 58.3%
    Sweet 56.11%
    Meaty 55.29%
    Musty 53.78%
    Fruity 52.17%
    Earthy 52.17%
    Burnt 51.65%

     

    Flavor
    Nutty 71.36%
    Roasted 68.1%
    Cocoa 54.1%
    Burnt 53.9%
    Coffee 53.52%
    Musty 47.06%
    Vegetable 46.51%
    Roast 43.47%
    Earthy 42.09%
    Hazelnut 40.28%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    5.93 (weak acid)

    Molecular weight
    111.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 133.00 to 134.00 °C. @ 760.00 mm Hg

    Flash point

    • 27.95 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • FEMA 4394
    • 2,4,5-TRIMETHYLOXAZOLE
    • 20662-84-4
    • Trimethyloxazole
    • Oxazole, trimethyl-
    • 2,4,5-Trimethyl-1,3-oxazole
    • Oxazole, 2,4,5-trimethyl-
    • trimethyl-1,3-oxazole
    • EINECS 243-952-4
    • B04PF51WXI
    • MFCD00005308
    • Oxazole, 2,4,5-trimethyl
    • TRIMETHYLOXAZOLE [FHFI]
    • DTXSID0022274
    • FEMA NO. 4394
    • 2,4,5-Trimethyl oxazole
    • UNII-B04PF51WXI
    • Trimethyl-Oxazole
    • 2,4,5-trimethyl-oxazole
    • SCHEMBL76903
    • DTXCID302274
    • 2,4,5-Trimethyloxazole, 95%
    • CHEBI:179309
    • 2,4,5-Trimethyl-1,3-oxazole #
    • 2,4,5-Trimethyloxazole, 99%, FG
    • AKOS015900489
    • DS-3980
    • FT35627
    • DB-045329
    • CS-0153589
    • NS00021839
    • T2595
    • Q27274214
    • InChI=1/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H
    • 243-952-4

  • Applications

    2,4,5-Trimethyloxazole (CAS 20662-84-4) is primarily used as a synthetic building block and intermediate in organic synthesis, enabling access to heterocyclic structures for pharmaceutical and agrochemical development. It also functions as a specialty precursor in polymer and materials research, where its oxazole scaffold supports the construction of functionalized derivatives and potentially complex heterocyclic compounds. In fragrance chemistry, it may be evaluated as an odor-active precursor or fragrance scaffold, and it is commonly employed in exploratory work to generate more complex oxazole-based compounds for industrial manufacturing applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 939.54
    methanol 1436.9
    isopropanol 742.87
    water 164.96
    ethyl acetate 364.74
    n-propanol 840.64
    acetone 487.53
    n-butanol 742.39
    acetonitrile 490.91
    DMF 903.03
    toluene 320.83
    isobutanol 715.43
    1,4-dioxane 731.92
    methyl acetate 414.87
    THF 992.46
    2-butanone 483.63
    n-pentanol 492.9
    sec-butanol 803.03
    n-hexane 171.81
    ethylene glycol 371.64
    NMP 968.0
    cyclohexane 157.84
    DMSO 746.26
    n-butyl acetate 159.82
    n-octanol 188.3
    chloroform 1251.23
    n-propyl acetate 168.42
    acetic acid 531.49
    dichloromethane 1350.63
    cyclohexanone 516.94
    propylene glycol 402.53
    isopropyl acetate 227.41
    DMAc 884.53
    2-ethoxyethanol 631.71
    isopentanol 592.57
    n-heptane 67.11
    ethyl formate 312.6
    1,2-dichloroethane 650.42
    n-hexanol 315.36
    2-methoxyethanol 1076.63
    isobutyl acetate 120.91
    tetrachloromethane 330.7
    n-pentyl acetate 163.63
    transcutol 643.79
    n-heptanol 174.86
    ethylbenzene 162.67
    MIBK 237.78
    2-propoxyethanol 489.87
    tert-butanol 721.66
    MTBE 631.63
    2-butoxyethanol 278.44
    propionic acid 419.24
    o-xylene 221.49
    formic acid 536.75
    diethyl ether 641.07
    m-xylene 214.03
    p-xylene 218.34
    chlorobenzene 345.24
    dimethyl carbonate 166.55
    n-octane 36.89
    formamide 615.35
    cyclopentanone 606.78
    2-pentanone 373.76
    anisole 302.28
    cyclopentyl methyl ether 548.79
    gamma-butyrolactone 651.35
    1-methoxy-2-propanol 712.0
    pyridine 532.73
    3-pentanone 340.43
    furfural 634.7
    n-dodecane 29.53
    diethylene glycol 397.29
    diisopropyl ether 184.65
    tert-amyl alcohol 775.31
    acetylacetone 314.72
    n-hexadecane 31.28
    acetophenone 222.58
    methyl propionate 360.65
    isopentyl acetate 162.01
    trichloroethylene 867.4
    n-nonanol 168.64
    cyclohexanol 549.6
    benzyl alcohol 276.99
    2-ethylhexanol 174.91
    isooctanol 144.54
    dipropyl ether 185.56
    1,2-dichlorobenzene 303.52
    ethyl lactate 115.29
    propylene carbonate 299.93
    n-methylformamide 605.68
    2-pentanol 492.82
    n-pentane 184.71
    1-propoxy-2-propanol 274.37
    1-methoxy-2-propyl acetate 184.47
    2-(2-methoxypropoxy) propanol 215.56
    mesitylene 131.86
    ε-caprolactone 430.96
    p-cymene 92.02
    epichlorohydrin 815.97
    1,1,1-trichloroethane 569.42
    2-aminoethanol 625.96
    morpholine-4-carbaldehyde 746.23
    sulfolane 681.81
    2,2,4-trimethylpentane 102.02
    2-methyltetrahydrofuran 904.25
    n-hexyl acetate 236.07
    isooctane 49.44
    2-(2-butoxyethoxy)ethanol 284.23
    sec-butyl acetate 139.97
    tert-butyl acetate 240.5
    decalin 85.91
    glycerin 469.97
    diglyme 491.7
    acrylic acid 363.9
    isopropyl myristate 98.21
    n-butyric acid 465.8
    acetyl acetate 193.89
    di(2-ethylhexyl) phthalate 107.59
    ethyl propionate 195.13
    nitromethane 676.69
    1,2-diethoxyethane 237.14
    benzonitrile 280.95
    trioctyl phosphate 77.02
    1-bromopropane 580.46
    gamma-valerolactone 724.01
    n-decanol 122.29
    triethyl phosphate 91.47
    4-methyl-2-pentanol 236.08
    propionitrile 441.52
    vinylene carbonate 306.83
    1,1,2-trichlorotrifluoroethane 544.13
    DMS 180.17
    cumene 130.06
    2-octanol 143.89
    2-hexanone 220.55
    octyl acetate 125.0
    limonene 133.37
    1,2-dimethoxyethane 673.41
    ethyl orthosilicate 100.48
    tributyl phosphate 95.12
    diacetone alcohol 288.77
    N,N-dimethylaniline 248.22
    acrylonitrile 427.5
    aniline 405.92
    1,3-propanediol 657.77
    bromobenzene 325.66
    dibromomethane 936.53
    1,1,2,2-tetrachloroethane 704.45
    2-methyl-cyclohexyl acetate 138.7
    tetrabutyl urea 127.21
    diisobutyl methanol 100.91
    2-phenylethanol 203.93
    styrene 191.17
    dioctyl adipate 123.65
    dimethyl sulfate 269.67
    ethyl butyrate 141.03
    methyl lactate 215.38
    butyl lactate 123.19
    diethyl carbonate 100.83
    propanediol butyl ether 224.23
    triethyl orthoformate 117.07
    p-tert-butyltoluene 93.22
    methyl 4-tert-butylbenzoate 220.42
    morpholine 868.93
    tert-butylamine 585.98
    n-dodecanol 92.05
    dimethoxymethane 599.42
    ethylene carbonate 253.4
    cyrene 226.01
    2-ethoxyethyl acetate 207.28
    2-ethylhexyl acetate 137.06
    1,2,4-trichlorobenzene 350.45
    4-methylpyridine 583.53
    dibutyl ether 180.04
    2,6-dimethyl-4-heptanol 100.91
    DEF 476.78
    dimethyl isosorbide 321.78
    tetrachloroethylene 514.8
    eugenol 201.76
    triacetin 181.8
    span 80 174.03
    1,4-butanediol 324.23
    1,1-dichloroethane 701.7
    2-methyl-1-pentanol 454.44
    methyl formate 405.63
    2-methyl-1-butanol 689.43
    n-decane 46.67
    butyronitrile 467.1
    3,7-dimethyl-1-octanol 175.35
    1-chlorooctane 131.03
    1-chlorotetradecane 57.26
    n-nonane 48.5
    undecane 35.5
    tert-butylcyclohexane 90.08
    cyclooctane 61.57
    cyclopentanol 642.63
    tetrahydropyran 676.25
    tert-amyl methyl ether 538.83
    2,5,8-trioxanonane 327.76
    1-hexene 301.81
    2-isopropoxyethanol 380.49
    2,2,2-trifluoroethanol 282.67
    methyl butyrate 244.96

    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