1-(1,3-Oxazol-2-yl)ethan-1-one

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  • Identifiers

    CAS number
    77311-07-0

    Molecular formula
    C5H5NO2

    SMILES
    CC(=O)C1=NC=CO1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 80.4%
    Popcorn 56.2%
    Roasted 55.53%
    Caramellic 47.16%
    Burnt 38.33%
    Coffee 38.03%
    Hazelnut 37.87%
    Musty 33.01%
    Almond 28.66%
    Buttery 26.2%

     

    Flavor
    Nutty 66.26%
    Popcorn 53.32%
    Coffee 46.23%
    Caramel 43.46%
    Roast 42.13%
    Corn 41.76%
    Bread 41.49%
    Potato 39.09%
    Nut 37.92%
    Musty 36.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    5.66 (weak acid)

    Molecular weight
    111.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    155°C

    Flash point

    • 69.65 ˚C est.

  • Synonyms

    • 1-(Oxazol-2-yl)ethanone
    • 77311-07-0
    • 1-OXAZOL-2-YL-ETHANONE
    • 2-Acetyloxazole
    • 1-(1,3-OXAZOL-2-YL)ETHANONE
    • 1-(1,3-OXAZOL-2-YL)ETHAN-1-ONE
    • 1-(oxazol-2-yl)ethan-1-one
    • MFCD07699282
    • DTXSID40599867
    • 2-Acetyl oxazole
    • ETHANONE, 1-(2-OXAZOLYL)-
    • 1-(2-Oxazolyl)ethanone
    • SCHEMBL248292
    • 1-(2-Oxazolyl)ethanone, 9CI
    • DTXCID90550625
    • CHEBI:192328
    • AKOS006227891
    • AB42105
    • AC-30984
    • AS-32905
    • SY148104
    • DB-003202
    • CS-0103616
    • EN300-126825
    • A1-01285
    • Z1198173545
    • 829-463-4

  • Applications

    1-(1,3-Oxazol-2-yl)ethan-1-one (CAS 77311-07-0) is commonly used as a synthetic intermediate in medicinal chemistry and agrochemical development to construct oxazole-containing motifs; it serves as a building block for small-molecule drug candidates and agrochemicals, enabling subsequent transformations to diverse heteroaryl ketones. It is also employed in organic synthesis as an electrophilic acylating partner to prepare heteroaryl ketones and related scaffolds. In research and materials contexts, it may function as a precursor to functionalized polymers or advanced materials bearing oxazole units, subject to formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 193.86
    methanol 415.86
    isopropanol 123.63
    water 43.54
    ethyl acetate 185.11
    n-propanol 141.29
    acetone 372.19
    n-butanol 121.48
    acetonitrile 427.65
    DMF 678.52
    toluene 87.46
    isobutanol 108.01
    1,4-dioxane 278.04
    methyl acetate 251.26
    THF 342.38
    2-butanone 233.68
    n-pentanol 114.79
    sec-butanol 109.08
    n-hexane 19.47
    ethylene glycol 108.1
    NMP 538.37
    cyclohexane 21.91
    DMSO 729.37
    n-butyl acetate 94.68
    n-octanol 47.7
    chloroform 233.81
    n-propyl acetate 127.17
    acetic acid 303.18
    dichloromethane 418.09
    cyclohexanone 230.78
    propylene glycol 61.32
    isopropyl acetate 97.86
    DMAc 502.73
    2-ethoxyethanol 309.15
    isopentanol 110.65
    n-heptane 16.23
    ethyl formate 185.78
    1,2-dichloroethane 283.8
    n-hexanol 63.67
    2-methoxyethanol 415.58
    isobutyl acetate 68.46
    tetrachloromethane 42.44
    n-pentyl acetate 67.27
    transcutol 417.88
    n-heptanol 35.67
    ethylbenzene 52.43
    MIBK 110.75
    2-propoxyethanol 162.32
    tert-butanol 158.51
    MTBE 155.38
    2-butoxyethanol 85.26
    propionic acid 135.85
    o-xylene 68.53
    formic acid 347.43
    diethyl ether 179.99
    m-xylene 61.24
    p-xylene 80.36
    chlorobenzene 129.79
    dimethyl carbonate 123.04
    n-octane 7.66
    formamide 468.53
    cyclopentanone 289.78
    2-pentanone 181.47
    anisole 154.1
    cyclopentyl methyl ether 161.22
    gamma-butyrolactone 376.96
    1-methoxy-2-propanol 224.14
    pyridine 254.93
    3-pentanone 161.28
    furfural 446.14
    n-dodecane 7.14
    diethylene glycol 178.29
    diisopropyl ether 52.27
    tert-amyl alcohol 132.86
    acetylacetone 216.99
    n-hexadecane 7.96
    acetophenone 156.35
    methyl propionate 169.38
    isopentyl acetate 81.75
    trichloroethylene 401.14
    n-nonanol 42.54
    cyclohexanol 96.22
    benzyl alcohol 124.78
    2-ethylhexanol 47.41
    isooctanol 33.08
    dipropyl ether 77.78
    1,2-dichlorobenzene 126.68
    ethyl lactate 73.85
    propylene carbonate 173.43
    n-methylformamide 416.29
    2-pentanol 82.01
    n-pentane 20.37
    1-propoxy-2-propanol 98.01
    1-methoxy-2-propyl acetate 100.83
    2-(2-methoxypropoxy) propanol 113.49
    mesitylene 40.95
    ε-caprolactone 190.72
    p-cymene 35.01
    epichlorohydrin 427.67
    1,1,1-trichloroethane 146.82
    2-aminoethanol 131.68
    morpholine-4-carbaldehyde 478.55
    sulfolane 440.62
    2,2,4-trimethylpentane 15.71
    2-methyltetrahydrofuran 253.41
    n-hexyl acetate 91.02
    isooctane 8.92
    2-(2-butoxyethoxy)ethanol 132.18
    sec-butyl acetate 75.35
    tert-butyl acetate 99.77
    decalin 16.2
    glycerin 124.19
    diglyme 271.55
    acrylic acid 167.2
    isopropyl myristate 40.94
    n-butyric acid 138.08
    acetyl acetate 111.87
    di(2-ethylhexyl) phthalate 48.0
    ethyl propionate 121.59
    nitromethane 656.89
    1,2-diethoxyethane 150.62
    benzonitrile 174.51
    trioctyl phosphate 32.8
    1-bromopropane 129.57
    gamma-valerolactone 418.35
    n-decanol 33.24
    triethyl phosphate 56.81
    4-methyl-2-pentanol 54.4
    propionitrile 232.79
    vinylene carbonate 188.97
    1,1,2-trichlorotrifluoroethane 214.63
    DMS 109.67
    cumene 40.45
    2-octanol 30.69
    2-hexanone 137.13
    octyl acetate 50.28
    limonene 47.78
    1,2-dimethoxyethane 424.18
    ethyl orthosilicate 52.87
    tributyl phosphate 46.72
    diacetone alcohol 123.92
    N,N-dimethylaniline 116.81
    acrylonitrile 314.85
    aniline 122.8
    1,3-propanediol 169.43
    bromobenzene 123.18
    dibromomethane 226.77
    1,1,2,2-tetrachloroethane 246.19
    2-methyl-cyclohexyl acetate 70.13
    tetrabutyl urea 69.12
    diisobutyl methanol 35.71
    2-phenylethanol 72.78
    styrene 74.44
    dioctyl adipate 64.56
    dimethyl sulfate 213.83
    ethyl butyrate 93.03
    methyl lactate 98.36
    butyl lactate 57.19
    diethyl carbonate 75.29
    propanediol butyl ether 89.65
    triethyl orthoformate 71.06
    p-tert-butyltoluene 32.62
    methyl 4-tert-butylbenzoate 97.76
    morpholine 284.84
    tert-butylamine 101.62
    n-dodecanol 27.15
    dimethoxymethane 371.05
    ethylene carbonate 153.39
    cyrene 142.95
    2-ethoxyethyl acetate 105.73
    2-ethylhexyl acetate 67.01
    1,2,4-trichlorobenzene 136.51
    4-methylpyridine 252.06
    dibutyl ether 69.28
    2,6-dimethyl-4-heptanol 35.71
    DEF 256.94
    dimethyl isosorbide 181.48
    tetrachloroethylene 168.33
    eugenol 96.93
    triacetin 105.64
    span 80 77.16
    1,4-butanediol 102.4
    1,1-dichloroethane 202.89
    2-methyl-1-pentanol 99.98
    methyl formate 360.1
    2-methyl-1-butanol 105.36
    n-decane 10.6
    butyronitrile 193.96
    3,7-dimethyl-1-octanol 52.09
    1-chlorooctane 31.88
    1-chlorotetradecane 16.98
    n-nonane 10.24
    undecane 8.47
    tert-butylcyclohexane 15.0
    cyclooctane 9.56
    cyclopentanol 122.91
    tetrahydropyran 185.98
    tert-amyl methyl ether 127.13
    2,5,8-trioxanonane 190.93
    1-hexene 56.45
    2-isopropoxyethanol 161.17
    2,2,2-trifluoroethanol 166.66
    methyl butyrate 161.99

    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