4-Methylbenzoxazole

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  • Identifiers

    CAS number
    107165-67-3

    Molecular formula
    C8H7NO

    SMILES
    CC1=C2C(=CC=C1)OC=N2

    Safety labels

  • Odor profile

    Fragrance
    Roasted 53.6%
    Sweet 51.3%
    Nutty 51.23%
    Burnt 46.82%
    Earthy 44.49%
    Animal 43.01%
    Floral 40.47%
    Tobacco 40.32%
    Musty 39.55%
    Coffee 38.38%

     

    Flavor
    Nutty 50.63%
    Coffee 49.6%
    Roasted 42.48%
    Bitter 40.91%
    Musty 38.2%
    Cocoa 35.68%
    Earthy 35.43%
    Tobacco 33.41%
    Burnt 33.34%
    Leather 30.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.11 (neutral)

    Molecular weight
    133.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 88.47 ˚C est.

  • Synonyms

    • 4-Methylbenzoxazole
    • 107165-67-3
    • 4-Methylbenzo[d]oxazole
    • 4-Methyl-1,3-benzoxazole
    • Benzoxazole, 4-methyl-
    • Benzoxazole,4-Methyl-
    • MFCD13176881
    • 4-Methylbenzoxazol
    • SCHEMBL195998
    • SCHEMBL288687
    • SCHEMBL288688
    • AKOS022184179
    • DA-17662
    • SY018725
    • CS-0450030
    • F18678
    • 107165-67-3

  • Applications

    4-Methylbenzoxazole (CAS 107165-67-3) is primarily used as an organic synthesis intermediate; it serves as a building block for benzoxazole-containing compounds in the development of pharmaceuticals and agrochemicals, enabling the preparation of heterocyclic scaffolds. The compound is also applied in polymer and materials chemistry as a heterocyclic building block for specialty polymers and coatings, and it is evaluated in electronics-related materials and in research contexts as a potential contributor to optoelectronic components. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 380.72
    methanol 623.24
    isopropanol 232.09
    water 6.82
    ethyl acetate 210.06
    n-propanol 294.85
    acetone 287.79
    n-butanol 258.49
    acetonitrile 231.72
    DMF 383.75
    toluene 80.52
    isobutanol 216.56
    1,4-dioxane 353.75
    methyl acetate 182.77
    THF 640.71
    2-butanone 200.26
    n-pentanol 231.54
    sec-butanol 191.63
    n-hexane 42.87
    ethylene glycol 121.96
    NMP 242.11
    cyclohexane 30.59
    DMSO 351.34
    n-butyl acetate 115.69
    n-octanol 79.6
    chloroform 346.68
    n-propyl acetate 128.92
    acetic acid 263.32
    dichloromethane 432.32
    cyclohexanone 220.66
    propylene glycol 84.4
    isopropyl acetate 108.3
    DMAc 154.95
    2-ethoxyethanol 348.81
    isopentanol 213.39
    n-heptane 26.0
    ethyl formate 142.94
    1,2-dichloroethane 258.3
    n-hexanol 147.24
    2-methoxyethanol 481.79
    isobutyl acetate 91.87
    tetrachloromethane 65.92
    n-pentyl acetate 98.14
    transcutol 683.4
    n-heptanol 77.02
    ethylbenzene 49.59
    MIBK 137.24
    2-propoxyethanol 265.43
    tert-butanol 208.1
    MTBE 151.2
    2-butoxyethanol 150.63
    propionic acid 143.61
    o-xylene 48.86
    formic acid 205.48
    diethyl ether 305.53
    m-xylene 61.83
    p-xylene 58.52
    chlorobenzene 118.2
    dimethyl carbonate 106.28
    n-octane 12.72
    formamide 273.97
    cyclopentanone 304.7
    2-pentanone 222.21
    anisole 133.29
    cyclopentyl methyl ether 257.15
    gamma-butyrolactone 341.12
    1-methoxy-2-propanol 293.62
    pyridine 223.47
    3-pentanone 150.07
    furfural 259.5
    n-dodecane 10.18
    diethylene glycol 230.94
    diisopropyl ether 77.84
    tert-amyl alcohol 159.65
    acetylacetone 179.16
    n-hexadecane 11.19
    acetophenone 103.64
    methyl propionate 181.56
    isopentyl acetate 106.09
    trichloroethylene 356.88
    n-nonanol 70.28
    cyclohexanol 144.0
    benzyl alcohol 116.72
    2-ethylhexanol 78.4
    isooctanol 70.2
    dipropyl ether 118.21
    1,2-dichlorobenzene 102.45
    ethyl lactate 72.5
    propylene carbonate 160.27
    n-methylformamide 284.28
    2-pentanol 175.7
    n-pentane 42.76
    1-propoxy-2-propanol 152.31
    1-methoxy-2-propyl acetate 124.13
    2-(2-methoxypropoxy) propanol 139.87
    mesitylene 40.55
    ε-caprolactone 177.69
    p-cymene 34.0
    epichlorohydrin 422.93
    1,1,1-trichloroethane 168.87
    2-aminoethanol 181.65
    morpholine-4-carbaldehyde 279.81
    sulfolane 301.86
    2,2,4-trimethylpentane 17.81
    2-methyltetrahydrofuran 355.52
    n-hexyl acetate 130.91
    isooctane 16.1
    2-(2-butoxyethoxy)ethanol 216.27
    sec-butyl acetate 87.74
    tert-butyl acetate 123.42
    decalin 18.18
    glycerin 133.77
    diglyme 333.83
    acrylic acid 140.09
    isopropyl myristate 61.98
    n-butyric acid 198.7
    acetyl acetate 97.19
    di(2-ethylhexyl) phthalate 56.08
    ethyl propionate 118.45
    nitromethane 326.46
    1,2-diethoxyethane 226.73
    benzonitrile 116.15
    trioctyl phosphate 44.07
    1-bromopropane 183.0
    gamma-valerolactone 318.46
    n-decanol 54.41
    triethyl phosphate 50.19
    4-methyl-2-pentanol 101.18
    propionitrile 195.39
    vinylene carbonate 154.03
    1,1,2-trichlorotrifluoroethane 169.22
    DMS 114.62
    cumene 40.97
    2-octanol 61.17
    2-hexanone 147.31
    octyl acetate 72.17
    limonene 46.23
    1,2-dimethoxyethane 371.27
    ethyl orthosilicate 51.55
    tributyl phosphate 55.98
    diacetone alcohol 152.24
    N,N-dimethylaniline 81.43
    acrylonitrile 204.88
    aniline 117.51
    1,3-propanediol 244.04
    bromobenzene 106.07
    dibromomethane 283.3
    1,1,2,2-tetrachloroethane 230.88
    2-methyl-cyclohexyl acetate 75.16
    tetrabutyl urea 67.93
    diisobutyl methanol 54.55
    2-phenylethanol 98.95
    styrene 62.61
    dioctyl adipate 76.54
    dimethyl sulfate 118.94
    ethyl butyrate 93.8
    methyl lactate 92.87
    butyl lactate 75.61
    diethyl carbonate 67.91
    propanediol butyl ether 120.23
    triethyl orthoformate 67.95
    p-tert-butyltoluene 32.63
    methyl 4-tert-butylbenzoate 96.67
    morpholine 376.23
    tert-butylamine 147.2
    n-dodecanol 44.13
    dimethoxymethane 389.74
    ethylene carbonate 135.0
    cyrene 124.9
    2-ethoxyethyl acetate 145.08
    2-ethylhexyl acetate 81.25
    1,2,4-trichlorobenzene 102.68
    4-methylpyridine 175.6
    dibutyl ether 111.21
    2,6-dimethyl-4-heptanol 54.55
    DEF 187.3
    dimethyl isosorbide 204.9
    tetrachloroethylene 183.09
    eugenol 113.93
    triacetin 111.62
    span 80 105.02
    1,4-butanediol 137.02
    1,1-dichloroethane 213.75
    2-methyl-1-pentanol 174.07
    methyl formate 222.0
    2-methyl-1-butanol 196.7
    n-decane 15.9
    butyronitrile 203.04
    3,7-dimethyl-1-octanol 80.48
    1-chlorooctane 52.75
    1-chlorotetradecane 24.4
    n-nonane 16.06
    undecane 12.37
    tert-butylcyclohexane 18.73
    cyclooctane 14.65
    cyclopentanol 189.18
    tetrahydropyran 330.06
    tert-amyl methyl ether 120.52
    2,5,8-trioxanonane 231.04
    1-hexene 119.52
    2-isopropoxyethanol 213.2
    2,2,2-trifluoroethanol 98.35
    methyl butyrate 140.03

    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