3,5-Dimethylisoxazole

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  • Identifiers

    CAS number
    300-87-8

    Molecular formula
    C5H7NO

    SMILES
    CC1=CC(=NO1)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Roasted 73.11%
    Nutty 72.63%
    Green 61.81%
    Meaty 52.34%
    Cocoa 50.85%
    Coffee 49.41%
    Musty 48.44%
    Burnt 48.24%
    Earthy 46.87%
    Hazelnut 45.17%

     

    Flavor
    Roasted 60.47%
    Nutty 58.19%
    Coffee 55.71%
    Cocoa 53.15%
    Roast 41.47%
    Burnt 41.22%
    Musty 37.92%
    Chocolate 37.02%
    Meaty 32.88%
    Potato 31.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    4.3 (weak acid)

    Molecular weight
    97.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    116°C

    Flash point

    • 19.78 ˚C est.

  • Synonyms

    • 3,5-Dimethylisoxazole
    • 300-87-8
    • ISOXAZOLE, 3,5-DIMETHYL-
    • 3,5-dimethyl-1,2-oxazole
    • JS7C0HP303
    • NSC-40798
    • DTXSID6059784
    • U-21221
    • RefChem:91607
    • DTXCID6038114
    • 206-100-2
    • 3,5-Dimethylisooxazole
    • MFCD00003156
    • U 21221
    • 3,5-Dwumetyloizoksazolu
    • 3,5-dimethyl-isoxazole
    • 3,5-Dwumetyloizoksazolu [Polish]
    • EINECS 206-100-2
    • NSC 40798
    • BRN 0106324
    • 3,5-dimethylisoxazol
    • Isoxazole,5-dimethyl-
    • 3,5-dimethylisoxazole-
    • dimethylisoxazole(3,5-)
    • SCHEMBL5728
    • UNII-JS7C0HP303
    • SCHEMBL73393
    • 4-27-00-00978 (Beilstein Handbook Reference)
    • SCHEMBL101541
    • SCHEMBL315415
    • 3,5-Dimethylisoxazole, 98%
    • orb3029982
    • SCHEMBL4473852
    • SCHEMBL4494694
    • ALBB-031011
    • NSC40798
    • SBB042637
    • STK263687
    • AKOS000121571
    • EBC-152367
    • AC-19469
    • CS-0005667
    • D1767
    • NS00041884
    • ST50681576
    • EN300-17068
    • F023218
    • Q63392802
    • Z56871457
    • F0001-0926
    • InChI=1/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H
    • 300-87-8

  • Applications

    3,5-Dimethylisoxazole (CAS 300-87-8) is primarily used as a synthetic intermediate and building block for isoxazole-containing compounds in pharmaceutical research, supporting the synthesis of drug-like scaffolds and lead candidates. In medicinal chemistry, it is commonly evaluated as a versatile starting scaffold to access diverse isoxazole derivatives with potential biological activity. The compound is also explored as a scaffold for agrochemical lead development in crop protection research. In organic synthesis, it serves as a heterocyclic building block in laboratory workflows to furnish a range of isoxazole-containing derivatives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 629.54
    methanol 810.59
    isopropanol 495.95
    water 92.96
    ethyl acetate 509.52
    n-propanol 489.36
    acetone 614.72
    n-butanol 497.32
    acetonitrile 527.84
    DMF 821.33
    toluene 355.76
    isobutanol 466.05
    1,4-dioxane 780.86
    methyl acetate 553.7
    THF 833.43
    2-butanone 536.8
    n-pentanol 422.87
    sec-butanol 489.25
    n-hexane 172.7
    ethylene glycol 287.61
    NMP 1064.95
    cyclohexane 145.03
    DMSO 609.42
    n-butyl acetate 283.47
    n-octanol 273.95
    chloroform 1056.99
    n-propyl acetate 286.94
    acetic acid 625.43
    dichloromethane 1121.18
    cyclohexanone 606.24
    propylene glycol 283.39
    isopropyl acetate 324.99
    DMAc 935.72
    2-ethoxyethanol 629.42
    isopentanol 488.99
    n-heptane 92.62
    ethyl formate 355.07
    1,2-dichloroethane 610.55
    n-hexanol 349.61
    2-methoxyethanol 881.46
    isobutyl acetate 200.01
    tetrachloromethane 283.94
    n-pentyl acetate 234.5
    transcutol 1226.97
    n-heptanol 185.02
    ethylbenzene 220.82
    MIBK 325.22
    2-propoxyethanol 597.68
    tert-butanol 593.74
    MTBE 604.43
    2-butoxyethanol 307.89
    propionic acid 449.64
    o-xylene 273.01
    formic acid 456.15
    diethyl ether 580.18
    m-xylene 262.58
    p-xylene 278.36
    chlorobenzene 406.3
    dimethyl carbonate 265.21
    n-octane 45.06
    formamide 464.75
    cyclopentanone 661.5
    2-pentanone 463.15
    anisole 437.75
    cyclopentyl methyl ether 604.88
    gamma-butyrolactone 742.15
    1-methoxy-2-propanol 640.71
    pyridine 492.0
    3-pentanone 421.55
    furfural 747.11
    n-dodecane 43.19
    diethylene glycol 499.02
    diisopropyl ether 234.72
    tert-amyl alcohol 593.01
    acetylacetone 513.93
    n-hexadecane 46.63
    acetophenone 368.6
    methyl propionate 448.54
    isopentyl acetate 273.78
    trichloroethylene 1020.02
    n-nonanol 228.87
    cyclohexanol 467.29
    benzyl alcohol 336.68
    2-ethylhexanol 238.08
    isooctanol 163.03
    dipropyl ether 270.43
    1,2-dichlorobenzene 408.94
    ethyl lactate 183.96
    propylene carbonate 450.78
    n-methylformamide 483.14
    2-pentanol 401.78
    n-pentane 150.5
    1-propoxy-2-propanol 381.22
    1-methoxy-2-propyl acetate 343.92
    2-(2-methoxypropoxy) propanol 343.21
    mesitylene 185.15
    ε-caprolactone 561.43
    p-cymene 137.18
    epichlorohydrin 860.69
    1,1,1-trichloroethane 637.6
    2-aminoethanol 429.12
    morpholine-4-carbaldehyde 926.84
    sulfolane 745.6
    2,2,4-trimethylpentane 108.34
    2-methyltetrahydrofuran 805.04
    n-hexyl acetate 387.76
    isooctane 71.46
    2-(2-butoxyethoxy)ethanol 453.66
    sec-butyl acetate 228.82
    tert-butyl acetate 367.53
    decalin 111.14
    glycerin 380.79
    diglyme 701.09
    acrylic acid 431.1
    isopropyl myristate 164.52
    n-butyric acid 445.11
    acetyl acetate 357.38
    di(2-ethylhexyl) phthalate 164.21
    ethyl propionate 309.19
    nitromethane 854.82
    1,2-diethoxyethane 416.22
    benzonitrile 363.36
    trioctyl phosphate 110.62
    1-bromopropane 468.67
    gamma-valerolactone 874.67
    n-decanol 167.98
    triethyl phosphate 151.97
    4-methyl-2-pentanol 260.21
    propionitrile 376.56
    vinylene carbonate 447.6
    1,1,2-trichlorotrifluoroethane 619.44
    DMS 337.8
    cumene 175.91
    2-octanol 159.22
    2-hexanone 331.26
    octyl acetate 207.17
    limonene 192.87
    1,2-dimethoxyethane 752.64
    ethyl orthosilicate 156.42
    tributyl phosphate 156.29
    diacetone alcohol 404.86
    N,N-dimethylaniline 335.31
    acrylonitrile 414.28
    aniline 376.52
    1,3-propanediol 505.37
    bromobenzene 422.86
    dibromomethane 751.48
    1,1,2,2-tetrachloroethane 769.46
    2-methyl-cyclohexyl acetate 223.79
    tetrabutyl urea 202.33
    diisobutyl methanol 147.07
    2-phenylethanol 290.11
    styrene 257.01
    dioctyl adipate 216.21
    dimethyl sulfate 403.52
    ethyl butyrate 245.04
    methyl lactate 272.13
    butyl lactate 181.9
    diethyl carbonate 174.39
    propanediol butyl ether 328.01
    triethyl orthoformate 194.54
    p-tert-butyltoluene 138.47
    methyl 4-tert-butylbenzoate 322.71
    morpholine 788.19
    tert-butylamine 450.85
    n-dodecanol 128.54
    dimethoxymethane 621.46
    ethylene carbonate 377.67
    cyrene 339.74
    2-ethoxyethyl acetate 335.2
    2-ethylhexyl acetate 229.68
    1,2,4-trichlorobenzene 489.47
    4-methylpyridine 610.44
    dibutyl ether 296.41
    2,6-dimethyl-4-heptanol 147.07
    DEF 578.75
    dimethyl isosorbide 498.83
    tetrachloroethylene 534.58
    eugenol 293.13
    triacetin 377.3
    span 80 272.52
    1,4-butanediol 297.66
    1,1-dichloroethane 653.55
    2-methyl-1-pentanol 430.62
    methyl formate 438.99
    2-methyl-1-butanol 498.46
    n-decane 65.26
    butyronitrile 407.64
    3,7-dimethyl-1-octanol 273.71
    1-chlorooctane 191.38
    1-chlorotetradecane 88.54
    n-nonane 67.13
    undecane 51.17
    tert-butylcyclohexane 118.37
    cyclooctane 70.17
    cyclopentanol 471.28
    tetrahydropyran 645.6
    tert-amyl methyl ether 529.87
    2,5,8-trioxanonane 512.6
    1-hexene 321.13
    2-isopropoxyethanol 465.01
    2,2,2-trifluoroethanol 328.07
    methyl butyrate 362.44

    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