4,5-Dimethylisoxazole

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  • Identifiers

    CAS number
    7064-40-6

    Molecular formula
    C5H7NO

    SMILES
    CC1=C(ON=C1)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 74.08%
    Nutty 72.24%
    Sweet 54.53%
    Musty 51.09%
    Coffee 51.03%
    Burnt 50.11%
    Cocoa 49.11%
    Earthy 46.98%
    Meaty 45.53%
    Green 45.14%

     

    Flavor
    Nutty 67.51%
    Roasted 55.35%
    Coffee 51.76%
    Cocoa 50.09%
    Earthy 43.83%
    Musty 43.3%
    Burnt 41.33%
    Potato 41.13%
    Vegetable 39.76%
    Roast 38.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    5.62 (weak acid)

    Molecular weight
    97.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    177°C

    Flash point

    • 24.88 ˚C est.

  • Synonyms

    • 4,5-Dimethylisoxazole
    • 7064-40-6
    • Isoxazole, 4,5-dimethyl-
    • EINECS 230-352-2
    • DTXSID60220924
    • RefChem:96538
    • DTXCID90143415
    • 230-352-2
    • BSWGZCMLNFBDEZ-UHFFFAOYSA-N
    • 4,5-dimethyl-1,2-oxazole
    • 4,5-dimethyl-isoxazole
    • 4,5-Dimethylisoxazole #
    • SCHEMBL254094
    • SCHEMBL304828
    • SCHEMBL2022493
    • SCHEMBL7043118
    • MFCD00187612
    • STL588697
    • AKOS006274170
    • DA-21946
    • NS00043513
    • 7064-40-6

  • Applications

    For 4,5-Dimethylisoxazole (CAS 7064-40-6), it is primarily used as an organic synthesis intermediate and building block for isoxazole-containing derivatives in medicinal chemistry; it is commonly evaluated as a precursor for pharmaceutical lead compounds and related heterocyclic structures. In the agrochemical sector, it may be considered as a precursor for the synthesis of new active ingredients. In the field of specialty chemistry and materials, it can serve as a building block or scaffold for metal-coordination ligand systems and related materials research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 982.89
    methanol 1541.33
    isopropanol 841.9
    water 245.71
    ethyl acetate 463.07
    n-propanol 726.27
    acetone 795.15
    n-butanol 594.9
    acetonitrile 896.95
    DMF 1237.09
    toluene 269.8
    isobutanol 707.17
    1,4-dioxane 797.66
    methyl acetate 677.45
    THF 644.31
    2-butanone 625.87
    n-pentanol 403.51
    sec-butanol 748.6
    n-hexane 52.7
    ethylene glycol 325.56
    NMP 749.91
    cyclohexane 44.91
    DMSO 646.41
    n-butyl acetate 112.82
    n-octanol 136.87
    chloroform 1467.23
    n-propyl acetate 174.06
    acetic acid 746.15
    dichloromethane 1292.18
    cyclohexanone 451.61
    propylene glycol 392.54
    isopropyl acetate 254.26
    DMAc 1197.29
    2-ethoxyethanol 626.1
    isopentanol 535.66
    n-heptane 22.94
    ethyl formate 368.21
    1,2-dichloroethane 571.97
    n-hexanol 189.85
    2-methoxyethanol 1009.3
    isobutyl acetate 114.71
    tetrachloromethane 383.75
    n-pentyl acetate 129.02
    transcutol 767.17
    n-heptanol 141.71
    ethylbenzene 154.65
    MIBK 248.59
    2-propoxyethanol 332.38
    tert-butanol 795.79
    MTBE 561.23
    2-butoxyethanol 261.13
    propionic acid 551.14
    o-xylene 221.75
    formic acid 656.08
    diethyl ether 459.04
    m-xylene 186.75
    p-xylene 266.56
    chlorobenzene 343.86
    dimethyl carbonate 242.55
    n-octane 13.67
    formamide 1117.57
    cyclopentanone 549.69
    2-pentanone 404.2
    anisole 401.74
    cyclopentyl methyl ether 326.48
    gamma-butyrolactone 623.29
    1-methoxy-2-propanol 706.86
    pyridine 663.05
    3-pentanone 339.81
    furfural 736.16
    n-dodecane 11.62
    diethylene glycol 283.51
    diisopropyl ether 128.03
    tert-amyl alcohol 733.98
    acetylacetone 435.94
    n-hexadecane 12.8
    acetophenone 333.63
    methyl propionate 423.51
    isopentyl acetate 122.63
    trichloroethylene 1150.01
    n-nonanol 121.02
    cyclohexanol 359.32
    benzyl alcohol 367.95
    2-ethylhexanol 107.75
    isooctanol 124.04
    dipropyl ether 107.35
    1,2-dichlorobenzene 316.57
    ethyl lactate 116.76
    propylene carbonate 317.96
    n-methylformamide 872.02
    2-pentanol 433.89
    n-pentane 68.39
    1-propoxy-2-propanol 201.85
    1-methoxy-2-propyl acetate 169.42
    2-(2-methoxypropoxy) propanol 215.09
    mesitylene 107.86
    ε-caprolactone 373.89
    p-cymene 70.39
    epichlorohydrin 782.5
    1,1,1-trichloroethane 757.17
    2-aminoethanol 617.8
    morpholine-4-carbaldehyde 776.88
    sulfolane 512.88
    2,2,4-trimethylpentane 51.93
    2-methyltetrahydrofuran 560.39
    n-hexyl acetate 195.47
    isooctane 25.59
    2-(2-butoxyethoxy)ethanol 281.73
    sec-butyl acetate 135.28
    tert-butyl acetate 248.15
    decalin 36.05
    glycerin 435.77
    diglyme 528.05
    acrylic acid 504.46
    isopropyl myristate 72.02
    n-butyric acid 456.5
    acetyl acetate 280.3
    di(2-ethylhexyl) phthalate 84.18
    ethyl propionate 179.38
    nitromethane 1237.7
    1,2-diethoxyethane 234.73
    benzonitrile 344.64
    trioctyl phosphate 51.07
    1-bromopropane 353.16
    gamma-valerolactone 777.76
    n-decanol 81.77
    triethyl phosphate 75.7
    4-methyl-2-pentanol 228.42
    propionitrile 543.93
    vinylene carbonate 342.84
    1,1,2-trichlorotrifluoroethane 646.6
    DMS 194.15
    cumene 118.47
    2-octanol 111.12
    2-hexanone 229.83
    octyl acetate 93.1
    limonene 83.34
    1,2-dimethoxyethane 684.98
    ethyl orthosilicate 77.25
    tributyl phosphate 64.25
    diacetone alcohol 338.37
    N,N-dimethylaniline 293.56
    acrylonitrile 670.5
    aniline 440.69
    1,3-propanediol 609.78
    bromobenzene 316.95
    dibromomethane 750.01
    1,1,2,2-tetrachloroethane 846.35
    2-methyl-cyclohexyl acetate 104.51
    tetrabutyl urea 81.74
    diisobutyl methanol 72.78
    2-phenylethanol 210.3
    styrene 191.25
    dioctyl adipate 99.19
    dimethyl sulfate 355.49
    ethyl butyrate 112.02
    methyl lactate 241.76
    butyl lactate 109.56
    diethyl carbonate 87.7
    propanediol butyl ether 232.22
    triethyl orthoformate 89.65
    p-tert-butyltoluene 70.72
    methyl 4-tert-butylbenzoate 210.5
    morpholine 846.56
    tert-butylamine 532.46
    n-dodecanol 58.2
    dimethoxymethane 584.56
    ethylene carbonate 249.5
    cyrene 232.2
    2-ethoxyethyl acetate 217.32
    2-ethylhexyl acetate 96.69
    1,2,4-trichlorobenzene 401.39
    4-methylpyridine 712.39
    dibutyl ether 116.33
    2,6-dimethyl-4-heptanol 72.78
    DEF 503.64
    dimethyl isosorbide 285.97
    tetrachloroethylene 665.36
    eugenol 219.73
    triacetin 198.46
    span 80 163.81
    1,4-butanediol 283.71
    1,1-dichloroethane 820.79
    2-methyl-1-pentanol 395.74
    methyl formate 599.4
    2-methyl-1-butanol 596.26
    n-decane 20.11
    butyronitrile 460.63
    3,7-dimethyl-1-octanol 140.99
    1-chlorooctane 74.65
    1-chlorotetradecane 30.69
    n-nonane 18.91
    undecane 14.55
    tert-butylcyclohexane 43.88
    cyclooctane 16.07
    cyclopentanol 418.49
    tetrahydropyran 469.89
    tert-amyl methyl ether 404.66
    2,5,8-trioxanonane 347.89
    1-hexene 161.98
    2-isopropoxyethanol 411.4
    2,2,2-trifluoroethanol 451.45
    methyl butyrate 247.44

    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