4-Acetyl-2(3H)-benzoxazolone

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  • Identifiers

    CAS number
    70735-79-4

    Molecular formula
    C9H7NO3

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

    Safety labels

  • Odor profile

    Fragrance
    Burnt 41.41%
    Nutty 38.37%
    Sweet 36.97%
    Caramellic 32.29%
    Powdery 31.73%
    Coumarinic 31.59%
    Floral 29.78%
    Bitter 29.76%
    Odorless 29.76%
    Honey 29.73%

     

    Flavor
    Bitter 58.14%
    Sweet 30.45%
    Nutty 29.6%
    Odorless 28.2%
    Mild 22.98%
    Bread 22.87%
    Bread crust 22.8%
    Balsam 22.56%
    Popcorn 21.95%
    Powdery 21.71%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.03 (weak base)

    Molecular weight
    177.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    385°C

    Melting point expt.

    • 217 - 218 °C

    Flash point

    • 181.82 ˚C est.

  • Synonyms

    • 70735-79-4
    • 4-acetyl-2(3H)-Benzoxazolone
    • 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one
    • RefChem:1070206
    • 4-acetylbenzo[d]oxazol-2(3H)-one
    • 4-ACETYL-2-BENZOXAZOLINONE
    • 4-acetyl-3H-1,3-benzoxazol-2-one
    • MFCD06252058
    • 4-ACETYL-2-HYDROXYBENZOXAZOLE
    • 2(3H)-Benzoxazolone, 4-acetyl-
    • 4-acetylbenzoxazolin-2-one
    • 4-Acetylbenzoxazol-2(3H)-one
    • 4-acetyl-benzoxazolin-2-one
    • 4-acetyl-3H-benzoxazol-2-one
    • SCHEMBL1858627
    • SCHEMBL3546681
    • CHEMBL1075970
    • DTXSID70433720
    • CHEBI:173818
    • 4-acetyl-2-oxo-3-hydrobenzoxazole
    • CS-B0743
    • AKOS016003386
    • 4-Acetyl-1,3-benzoxazol-2(3H)-one
    • AC-27175
    • DS-15885
    • SY385198
    • DB-074341
    • ST51036195
    • 735A794
    • F224331
    • 70735-79-4

  • Applications

    4-Acetyl-2(3H)-benzoxazolone (CAS 70735-79-4) is primarily employed as a synthetic intermediate and building block in organic chemistry. In industrial manufacturing, it is commonly evaluated as a precursor for pharmaceutical and agrochemical intermediates; it may also be used in the synthesis of dyes and pigment systems, leveraging the heterocyclic benzoxazolone core. Additionally, it can function as a starting material in polymer and coatings chemistry, contributing to the development of functional materials. In research and development settings, it is used as a reagent for method development and as a reference compound for synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.62
    methanol 4.89
    isopropanol 2.4
    water 0.28
    ethyl acetate 3.41
    n-propanol 2.39
    acetone 8.81
    n-butanol 2.42
    acetonitrile 3.41
    DMF 82.01
    toluene 0.16
    isobutanol 2.33
    1,4-dioxane 12.11
    methyl acetate 8.01
    THF 35.7
    2-butanone 9.75
    n-pentanol 2.75
    sec-butanol 3.13
    n-hexane 0.04
    ethylene glycol 6.38
    NMP 83.21
    cyclohexane 0.01
    DMSO 110.37
    n-butyl acetate 5.82
    n-octanol 4.14
    chloroform 0.91
    n-propyl acetate 4.56
    acetic acid 5.38
    dichloromethane 1.88
    cyclohexanone 10.75
    propylene glycol 5.43
    isopropyl acetate 2.86
    DMAc 95.45
    2-ethoxyethanol 18.29
    isopentanol 3.73
    n-heptane 0.06
    ethyl formate 3.7
    1,2-dichloroethane 1.92
    n-hexanol 3.1
    2-methoxyethanol 34.25
    isobutyl acetate 3.32
    tetrachloromethane 0.18
    n-pentyl acetate 5.7
    transcutol 27.56
    n-heptanol 3.58
    ethylbenzene 0.52
    MIBK 5.38
    2-propoxyethanol 22.17
    tert-butanol 5.68
    MTBE 2.72
    2-butoxyethanol 14.36
    propionic acid 5.58
    o-xylene 0.43
    formic acid 7.29
    diethyl ether 1.2
    m-xylene 0.35
    p-xylene 0.95
    chlorobenzene 0.83
    dimethyl carbonate 9.02
    n-octane 0.07
    formamide 16.79
    cyclopentanone 26.87
    2-pentanone 5.62
    anisole 5.14
    cyclopentyl methyl ether 5.12
    gamma-butyrolactone 32.46
    1-methoxy-2-propanol 24.18
    pyridine 4.74
    3-pentanone 4.4
    furfural 28.52
    n-dodecane 0.16
    diethylene glycol 28.55
    diisopropyl ether 0.56
    tert-amyl alcohol 5.82
    acetylacetone 9.99
    n-hexadecane 0.18
    acetophenone 7.89
    methyl propionate 7.51
    isopentyl acetate 6.91
    trichloroethylene 3.61
    n-nonanol 4.39
    cyclohexanol 2.24
    benzyl alcohol 5.38
    2-ethylhexanol 3.0
    isooctanol 3.72
    dipropyl ether 2.52
    1,2-dichlorobenzene 1.67
    ethyl lactate 8.66
    propylene carbonate 11.48
    n-methylformamide 18.33
    2-pentanol 1.7
    n-pentane 0.01
    1-propoxy-2-propanol 14.31
    1-methoxy-2-propyl acetate 11.66
    2-(2-methoxypropoxy) propanol 21.27
    mesitylene 0.32
    ε-caprolactone 12.98
    p-cymene 1.09
    epichlorohydrin 29.18
    1,1,1-trichloroethane 0.99
    2-aminoethanol 7.12
    morpholine-4-carbaldehyde 57.07
    sulfolane 63.66
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 11.05
    n-hexyl acetate 8.41
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 21.68
    sec-butyl acetate 3.38
    tert-butyl acetate 5.56
    decalin 0.11
    glycerin 18.61
    diglyme 33.38
    acrylic acid 6.79
    isopropyl myristate 4.72
    n-butyric acid 4.48
    acetyl acetate 2.4
    di(2-ethylhexyl) phthalate 7.39
    ethyl propionate 5.32
    nitromethane 23.94
    1,2-diethoxyethane 7.27
    benzonitrile 4.61
    trioctyl phosphate 5.91
    1-bromopropane 0.66
    gamma-valerolactone 41.45
    n-decanol 3.62
    triethyl phosphate 6.12
    4-methyl-2-pentanol 1.94
    propionitrile 3.07
    vinylene carbonate 9.12
    1,1,2-trichlorotrifluoroethane 20.19
    DMS 10.41
    cumene 0.79
    2-octanol 2.88
    2-hexanone 7.14
    octyl acetate 6.46
    limonene 1.32
    1,2-dimethoxyethane 30.44
    ethyl orthosilicate 5.23
    tributyl phosphate 6.23
    diacetone alcohol 14.67
    N,N-dimethylaniline 4.99
    acrylonitrile 6.08
    aniline 1.42
    1,3-propanediol 9.53
    bromobenzene 0.56
    dibromomethane 0.77
    1,1,2,2-tetrachloroethane 3.58
    2-methyl-cyclohexyl acetate 6.78
    tetrabutyl urea 10.38
    diisobutyl methanol 2.15
    2-phenylethanol 5.88
    styrene 0.49
    dioctyl adipate 7.95
    dimethyl sulfate 27.57
    ethyl butyrate 4.86
    methyl lactate 13.91
    butyl lactate 9.34
    diethyl carbonate 4.81
    propanediol butyl ether 13.87
    triethyl orthoformate 5.71
    p-tert-butyltoluene 0.97
    methyl 4-tert-butylbenzoate 13.9
    morpholine 16.39
    tert-butylamine 1.58
    n-dodecanol 2.84
    dimethoxymethane 27.15
    ethylene carbonate 6.93
    cyrene 24.04
    2-ethoxyethyl acetate 9.57
    2-ethylhexyl acetate 5.3
    1,2,4-trichlorobenzene 2.89
    4-methylpyridine 5.18
    dibutyl ether 3.35
    2,6-dimethyl-4-heptanol 2.15
    DEF 13.06
    dimethyl isosorbide 30.68
    tetrachloroethylene 1.55
    eugenol 17.07
    triacetin 11.55
    span 80 13.13
    1,4-butanediol 5.2
    1,1-dichloroethane 0.87
    2-methyl-1-pentanol 4.01
    methyl formate 13.26
    2-methyl-1-butanol 3.54
    n-decane 0.19
    butyronitrile 2.68
    3,7-dimethyl-1-octanol 4.24
    1-chlorooctane 1.22
    1-chlorotetradecane 0.76
    n-nonane 0.13
    undecane 0.18
    tert-butylcyclohexane 0.13
    cyclooctane 0.01
    cyclopentanol 5.22
    tetrahydropyran 3.2
    tert-amyl methyl ether 3.55
    2,5,8-trioxanonane 29.08
    1-hexene 0.27
    2-isopropoxyethanol 11.94
    2,2,2-trifluoroethanol 5.71
    methyl butyrate 7.34

    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