2,5-Dimethylbenzoxazole

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  • Identifiers

    CAS number
    5676-58-4

    Molecular formula
    C9H9NO

    SMILES
    CC1=CC2=C(C=C1)OC(=N2)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 53.25%
    Animal 50.99%
    Green 46.62%
    Sweet 43.74%
    Nutty 43.46%
    Burnt 41.23%
    Roasted 40.93%
    Tobacco 38.99%
    Earthy 38.44%
    Phenolic 36.91%

     

    Flavor
    Roasted 48.23%
    Nutty 47.06%
    Coffee 46.05%
    Cocoa 44.97%
    Burnt 38.72%
    Musty 36.34%
    Chocolate 30.67%
    Bitter 30.25%
    Roast 29.41%
    Earthy 27.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.55 (neutral)

    Molecular weight
    147.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    229°C

    Flash point

    • 99.54 ˚C est.

  • Synonyms

    • 2,5-Dimethylbenzoxazole
    • 5676-58-4
    • BENZOXAZOLE, 2,5-DIMETHYL-
    • EINECS 227-136-5
    • NSC 93785
    • 518Y7AS4WL
    • NSC-93785
    • UNII-518Y7AS4WL
    • DTXSID7063974
    • RefChem:82956
    • DTXCID5042112
    • 227-136-5
    • InChI=1/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H
    • XVQGFGKAPKEUFT-UHFFFAOYSA-N
    • 2,5-Dimethylbenzo[d]oxazole
    • 2,5-Dimethyl-1,3-benzoxazole
    • MFCD00005773
    • 2,5-dimethyl-benzoxazole
    • NSC93785
    • Benzoxazole,5-dimethyl-
    • SCHEMBL903255
    • orb3023302
    • SCHEMBL5540005
    • SCHEMBL5543053
    • SCHEMBL29442076
    • 2 pound not5-Dimethylbenzoxazole
    • 2,5-Dimethyl-1,3-benzoxazole #
    • AKOS015900611
    • AC-4804
    • CS-W018210
    • DS-18248
    • SY018752
    • DB-020126
    • D3461
    • NS00033576
    • ST50824092
    • F14942
    • F223017
    • 5676-58-4

  • Applications

    2,5-Dimethylbenzoxazole (CAS 5676-58-4) is primarily used as an organic synthesis intermediate and building block for benzoxazole-containing compounds in pharmaceuticals and specialty chemicals. It serves as a scaffold for benzoxazole derivatives in medicinal chemistry and drug discovery, and as a precursor to a range of fine chemicals. It is also used as a precursor for polymers containing benzoxazole, supporting high-performance plastics and specialty materials. In materials science, it is studied as a building block for organic semiconductors and electronic components (e.g., OLED-related materials). It is also evaluated in coatings and inks as a functional intermediate contributing to color and functional performance. Subject to local regulations and formulation limits, applications may be limited.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 177.88
    methanol 234.04
    isopropanol 137.94
    water 3.43
    ethyl acetate 140.1
    n-propanol 161.11
    acetone 197.64
    n-butanol 147.57
    acetonitrile 160.18
    DMF 435.57
    toluene 94.92
    isobutanol 137.57
    1,4-dioxane 306.26
    methyl acetate 185.13
    THF 366.59
    2-butanone 160.62
    n-pentanol 124.5
    sec-butanol 145.96
    n-hexane 26.18
    ethylene glycol 83.27
    NMP 227.76
    cyclohexane 35.72
    DMSO 232.47
    n-butyl acetate 103.39
    n-octanol 110.5
    chloroform 330.43
    n-propyl acetate 94.78
    acetic acid 107.94
    dichloromethane 319.08
    cyclohexanone 183.37
    propylene glycol 98.71
    isopropyl acetate 75.09
    DMAc 329.01
    2-ethoxyethanol 158.69
    isopentanol 114.8
    n-heptane 26.5
    ethyl formate 136.78
    1,2-dichloroethane 137.94
    n-hexanol 152.12
    2-methoxyethanol 263.73
    isobutyl acetate 66.23
    tetrachloromethane 51.8
    n-pentyl acetate 86.99
    transcutol 259.72
    n-heptanol 81.23
    ethylbenzene 77.1
    MIBK 81.55
    2-propoxyethanol 215.13
    tert-butanol 151.76
    MTBE 122.78
    2-butoxyethanol 114.19
    propionic acid 117.85
    o-xylene 68.36
    formic acid 50.95
    diethyl ether 135.6
    m-xylene 67.85
    p-xylene 97.81
    chlorobenzene 99.66
    dimethyl carbonate 108.64
    n-octane 15.99
    formamide 82.22
    cyclopentanone 208.07
    2-pentanone 128.18
    anisole 141.45
    cyclopentyl methyl ether 151.42
    gamma-butyrolactone 230.78
    1-methoxy-2-propanol 203.6
    pyridine 197.4
    3-pentanone 118.27
    furfural 209.86
    n-dodecane 19.39
    diethylene glycol 188.16
    diisopropyl ether 42.08
    tert-amyl alcohol 139.71
    acetylacetone 128.55
    n-hexadecane 20.97
    acetophenone 106.79
    methyl propionate 159.02
    isopentyl acetate 83.89
    trichloroethylene 231.41
    n-nonanol 97.6
    cyclohexanol 121.34
    benzyl alcohol 110.44
    2-ethylhexanol 93.55
    isooctanol 63.34
    dipropyl ether 101.93
    1,2-dichlorobenzene 87.28
    ethyl lactate 72.02
    propylene carbonate 143.77
    n-methylformamide 177.87
    2-pentanol 97.48
    n-pentane 22.39
    1-propoxy-2-propanol 140.69
    1-methoxy-2-propyl acetate 106.43
    2-(2-methoxypropoxy) propanol 123.69
    mesitylene 39.74
    ε-caprolactone 159.58
    p-cymene 49.12
    epichlorohydrin 237.54
    1,1,1-trichloroethane 131.5
    2-aminoethanol 120.3
    morpholine-4-carbaldehyde 258.05
    sulfolane 204.15
    2,2,4-trimethylpentane 15.5
    2-methyltetrahydrofuran 204.57
    n-hexyl acetate 135.34
    isooctane 9.47
    2-(2-butoxyethoxy)ethanol 153.09
    sec-butyl acetate 63.11
    tert-butyl acetate 74.67
    decalin 22.78
    glycerin 118.12
    diglyme 224.05
    acrylic acid 97.87
    isopropyl myristate 67.27
    n-butyric acid 126.25
    acetyl acetate 86.15
    di(2-ethylhexyl) phthalate 67.86
    ethyl propionate 104.4
    nitromethane 188.41
    1,2-diethoxyethane 130.92
    benzonitrile 116.43
    trioctyl phosphate 52.03
    1-bromopropane 117.96
    gamma-valerolactone 239.99
    n-decanol 82.2
    triethyl phosphate 52.44
    4-methyl-2-pentanol 63.61
    propionitrile 146.54
    vinylene carbonate 165.99
    1,1,2-trichlorotrifluoroethane 141.21
    DMS 120.03
    cumene 55.32
    2-octanol 69.99
    2-hexanone 100.71
    octyl acetate 86.76
    limonene 62.88
    1,2-dimethoxyethane 283.75
    ethyl orthosilicate 50.22
    tributyl phosphate 58.92
    diacetone alcohol 94.97
    N,N-dimethylaniline 106.21
    acrylonitrile 165.27
    aniline 97.86
    1,3-propanediol 141.9
    bromobenzene 102.68
    dibromomethane 210.45
    1,1,2,2-tetrachloroethane 179.48
    2-methyl-cyclohexyl acetate 77.58
    tetrabutyl urea 82.78
    diisobutyl methanol 49.91
    2-phenylethanol 111.2
    styrene 87.44
    dioctyl adipate 84.18
    dimethyl sulfate 123.38
    ethyl butyrate 85.96
    methyl lactate 94.63
    butyl lactate 76.79
    diethyl carbonate 75.9
    propanediol butyl ether 125.95
    triethyl orthoformate 64.91
    p-tert-butyltoluene 45.01
    methyl 4-tert-butylbenzoate 103.15
    morpholine 280.57
    tert-butylamine 108.96
    n-dodecanol 69.01
    dimethoxymethane 283.12
    ethylene carbonate 138.43
    cyrene 111.6
    2-ethoxyethyl acetate 108.44
    2-ethylhexyl acetate 74.86
    1,2,4-trichlorobenzene 97.24
    4-methylpyridine 183.14
    dibutyl ether 104.68
    2,6-dimethyl-4-heptanol 49.91
    DEF 155.31
    dimethyl isosorbide 166.51
    tetrachloroethylene 117.69
    eugenol 110.02
    triacetin 107.38
    span 80 108.33
    1,4-butanediol 91.66
    1,1-dichloroethane 146.04
    2-methyl-1-pentanol 108.22
    methyl formate 175.61
    2-methyl-1-butanol 123.53
    n-decane 26.66
    butyronitrile 141.62
    3,7-dimethyl-1-octanol 91.83
    1-chlorooctane 73.14
    1-chlorotetradecane 38.38
    n-nonane 25.39
    undecane 22.31
    tert-butylcyclohexane 21.14
    cyclooctane 13.33
    cyclopentanol 143.86
    tetrahydropyran 226.07
    tert-amyl methyl ether 104.86
    2,5,8-trioxanonane 196.93
    1-hexene 81.05
    2-isopropoxyethanol 119.93
    2,2,2-trifluoroethanol 59.02
    methyl butyrate 130.74

    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