2,6-Dimethyl-1,3-benzoxazole

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  • Identifiers

    CAS number
    53012-61-6

    Molecular formula
    C9H9NO

    SMILES
    CC1=CC2=C(C=C1)N=C(O2)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 53.65%
    Sweet 49.64%
    Animal 48.22%
    Nutty 44.21%
    Roasted 42.36%
    Burnt 41.22%
    Green 39.72%
    Tobacco 38.52%
    Phenolic 37.74%
    Earthy 36.4%

     

    Flavor
    Roasted 49.33%
    Nutty 47.99%
    Coffee 46.23%
    Cocoa 44.84%
    Burnt 39.17%
    Musty 36.91%
    Chocolate 31.07%
    Roast 30.24%
    Bitter 29.53%
    Earthy 28.61%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.53 (neutral)

    Molecular weight
    147.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    226°C

    Flash point

    • 99.0 ˚C est.

  • Synonyms

    • 53012-61-6
    • 2,6-dimethyl-1,3-benzoxazole
    • DTXSID20369303
    • RefChem:248447
    • DTXCID80320339
    • 2,6-DIMETHYLBENZOXAZOLE
    • 2,6-dimethylbenzo[d]oxazole
    • MFCD00629001
    • 2,6-Dimethylbenzoxazol
    • 2,6-dimethyl-benzooxazole
    • SCHEMBL5541669
    • SCHEMBL5541680
    • SCHEMBL5544336
    • VIJYHDMLYXAHEV-UHFFFAOYSA-N
    • AC6304
    • AKOS003247526
    • DA-05166
    • SY130000
    • ST50824081
    • 53012-61-6

  • Applications

    2,6-Dimethyl-1,3-benzoxazole is primarily used as an intermediate in organic synthesis and in the development of heterocyclic compounds; in pharmaceutical/medicinal chemistry research, it serves as a scaffold for the synthesis of novel bioactive molecules; in coatings, inks and dye formulations it can be a building block for dyes or pigments; in polymers and plastics it may be explored as a specialty monomer or additive to modify material properties; in electronics and photonics R&D, benzoxazole cores are investigated for organic semiconductors or light-emitting materials. These roles are typically encountered in research and development contexts and are subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 185.2
    methanol 245.52
    isopropanol 136.33
    water 4.08
    ethyl acetate 135.97
    n-propanol 162.32
    acetone 199.03
    n-butanol 148.15
    acetonitrile 171.16
    DMF 429.83
    toluene 91.85
    isobutanol 135.43
    1,4-dioxane 314.48
    methyl acetate 173.09
    THF 390.93
    2-butanone 149.86
    n-pentanol 127.19
    sec-butanol 142.26
    n-hexane 32.56
    ethylene glycol 82.32
    NMP 248.37
    cyclohexane 44.97
    DMSO 234.33
    n-butyl acetate 101.32
    n-octanol 116.65
    chloroform 337.64
    n-propyl acetate 94.78
    acetic acid 122.18
    dichloromethane 327.77
    cyclohexanone 193.85
    propylene glycol 97.81
    isopropyl acetate 76.59
    DMAc 310.24
    2-ethoxyethanol 155.39
    isopentanol 112.56
    n-heptane 31.23
    ethyl formate 134.32
    1,2-dichloroethane 142.2
    n-hexanol 155.5
    2-methoxyethanol 256.86
    isobutyl acetate 67.59
    tetrachloromethane 54.4
    n-pentyl acetate 89.14
    transcutol 273.78
    n-heptanol 83.09
    ethylbenzene 75.21
    MIBK 83.66
    2-propoxyethanol 213.02
    tert-butanol 148.24
    MTBE 117.51
    2-butoxyethanol 114.05
    propionic acid 124.28
    o-xylene 66.99
    formic acid 57.26
    diethyl ether 137.14
    m-xylene 67.34
    p-xylene 96.61
    chlorobenzene 100.82
    dimethyl carbonate 111.21
    n-octane 18.01
    formamide 86.55
    cyclopentanone 221.99
    2-pentanone 126.3
    anisole 136.61
    cyclopentyl methyl ether 162.65
    gamma-butyrolactone 246.24
    1-methoxy-2-propanol 200.73
    pyridine 195.78
    3-pentanone 116.39
    furfural 222.28
    n-dodecane 21.3
    diethylene glycol 184.35
    diisopropyl ether 45.01
    tert-amyl alcohol 133.75
    acetylacetone 131.81
    n-hexadecane 23.04
    acetophenone 107.48
    methyl propionate 157.09
    isopentyl acetate 83.1
    trichloroethylene 233.09
    n-nonanol 100.92
    cyclohexanol 129.34
    benzyl alcohol 108.86
    2-ethylhexanol 94.59
    isooctanol 65.6
    dipropyl ether 110.39
    1,2-dichlorobenzene 89.35
    ethyl lactate 73.43
    propylene carbonate 154.23
    n-methylformamide 181.81
    2-pentanol 97.54
    n-pentane 27.38
    1-propoxy-2-propanol 140.76
    1-methoxy-2-propyl acetate 104.62
    2-(2-methoxypropoxy) propanol 125.94
    mesitylene 41.15
    ε-caprolactone 165.29
    p-cymene 49.54
    epichlorohydrin 240.26
    1,1,1-trichloroethane 135.61
    2-aminoethanol 121.31
    morpholine-4-carbaldehyde 266.94
    sulfolane 219.79
    2,2,4-trimethylpentane 17.38
    2-methyltetrahydrofuran 212.36
    n-hexyl acetate 140.67
    isooctane 10.75
    2-(2-butoxyethoxy)ethanol 158.51
    sec-butyl acetate 64.53
    tert-butyl acetate 76.24
    decalin 25.37
    glycerin 119.04
    diglyme 232.02
    acrylic acid 107.85
    isopropyl myristate 69.45
    n-butyric acid 130.61
    acetyl acetate 86.53
    di(2-ethylhexyl) phthalate 70.15
    ethyl propionate 106.59
    nitromethane 199.48
    1,2-diethoxyethane 130.22
    benzonitrile 118.87
    trioctyl phosphate 53.89
    1-bromopropane 124.39
    gamma-valerolactone 249.35
    n-decanol 84.44
    triethyl phosphate 53.04
    4-methyl-2-pentanol 64.7
    propionitrile 151.58
    vinylene carbonate 175.87
    1,1,2-trichlorotrifluoroethane 142.63
    DMS 120.21
    cumene 55.47
    2-octanol 73.44
    2-hexanone 102.79
    octyl acetate 88.85
    limonene 64.73
    1,2-dimethoxyethane 286.12
    ethyl orthosilicate 51.7
    tributyl phosphate 61.35
    diacetone alcohol 96.38
    N,N-dimethylaniline 106.17
    acrylonitrile 169.86
    aniline 98.48
    1,3-propanediol 141.07
    bromobenzene 103.99
    dibromomethane 219.06
    1,1,2,2-tetrachloroethane 181.92
    2-methyl-cyclohexyl acetate 79.04
    tetrabutyl urea 84.7
    diisobutyl methanol 51.79
    2-phenylethanol 108.48
    styrene 85.88
    dioctyl adipate 88.01
    dimethyl sulfate 126.21
    ethyl butyrate 87.33
    methyl lactate 94.45
    butyl lactate 79.62
    diethyl carbonate 76.23
    propanediol butyl ether 129.41
    triethyl orthoformate 66.99
    p-tert-butyltoluene 45.78
    methyl 4-tert-butylbenzoate 105.93
    morpholine 288.73
    tert-butylamine 110.34
    n-dodecanol 71.22
    dimethoxymethane 286.98
    ethylene carbonate 144.01
    cyrene 116.74
    2-ethoxyethyl acetate 107.62
    2-ethylhexyl acetate 72.99
    1,2,4-trichlorobenzene 97.56
    4-methylpyridine 177.58
    dibutyl ether 111.58
    2,6-dimethyl-4-heptanol 51.79
    DEF 157.18
    dimethyl isosorbide 169.45
    tetrachloroethylene 122.87
    eugenol 111.81
    triacetin 110.6
    span 80 114.64
    1,4-butanediol 91.39
    1,1-dichloroethane 151.35
    2-methyl-1-pentanol 109.25
    methyl formate 180.82
    2-methyl-1-butanol 120.97
    n-decane 30.01
    butyronitrile 146.92
    3,7-dimethyl-1-octanol 94.17
    1-chlorooctane 79.7
    1-chlorotetradecane 40.41
    n-nonane 29.1
    undecane 24.75
    tert-butylcyclohexane 23.2
    cyclooctane 16.18
    cyclopentanol 153.45
    tetrahydropyran 235.51
    tert-amyl methyl ether 102.75
    2,5,8-trioxanonane 198.66
    1-hexene 90.95
    2-isopropoxyethanol 116.86
    2,2,2-trifluoroethanol 63.38
    methyl butyrate 133.02

    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