7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    3211-63-0

    Molecular formula
    C18H14O4

    SMILES
    CC1=C(C(=O)C2=C(O1)C=C(C=C2)OC(=O)C)C3=CC=CC=C3

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 54.01%
    Phenolic 46.43%
    Fruity 44.89%
    Animal 35.24%
    Powdery 35.18%
    Balsamic 32.39%
    Honey 32.31%
    Sweet 30.58%
    Neroli 30.29%
    Berry 29.1%

     

    Flavor
    Bitter 69.44%
    Sweet 42.94%
    Floral 28.1%
    Balsam 26.67%
    Powdery 25.92%
    Honey 22.06%
    Heliotropin 20.65%
    Orange blossom 20.53%
    Mild 20.49%
    Balsamic 20.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.04 (neutral)

    Molecular weight
    294.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    585°C

    Melting point expt.

    • 161 - 162 °C

    Flash point

    • 201.87 ˚C est.

  • Synonyms

    • 3211-63-0
    • RefChem:1074339
    • 7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one
    • 7-Acetoxy-2-methylisoflavone
    • 7-Acetyloxy-2-methylisoflavone
    • (2-methyl-4-oxo-3-phenylchromen-7-yl) acetate
    • MLS001049043
    • 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate
    • SMR000387028
    • NSC108339
    • Oprea1_018493
    • Oprea1_280944
    • CHEMBL243089
    • cid_268208
    • SCHEMBL4683758
    • BDBM51735
    • DTXSID80953989
    • CHEBI:174783
    • HMS2270P17
    • LMPK12050003
    • AKOS003615566
    • NSC-108339
    • DS-015073
    • SR-01000443967
    • SR-01000443967-1
    • 2-Methyl-4-oxo-3-phenyl-4H-1-benzopyran-7-yl acetate
    • (2-methyl-4-oxidanylidene-3-phenyl-chromen-7-yl) ethanoate
    • 4H-1-benzopyran-4-one,7-(acetyloxy)-2-methyl-3-phenyl-
    • acetic acid (4-keto-2-methyl-3-phenyl-chromen-7-yl) ester
    • acetic acid (2-methyl-4-oxo-3-phenyl-1-benzopyran-7-yl) ester
    • 3211-63-0

  • Applications

    7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one (CAS 3211-63-0) is a coumarin-derived compound with practical applications primarily as an intermediate in organic synthesis and as a potential component in fragrance and cosmetics as an aroma ingredient or personal-care additive; it is also used as an intermediate in pharmaceutical synthesis and related compounds in the industrial sector; additionally, it may be regarded as a platform for preparing diverse heterocyclic derivatives and other specialty industrial products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.33
    methanol 2.79
    isopropanol 1.45
    water 0.0
    ethyl acetate 6.38
    n-propanol 2.16
    acetone 17.38
    n-butanol 1.93
    acetonitrile 10.19
    DMF 71.54
    toluene 2.85
    isobutanol 2.04
    1,4-dioxane 30.94
    methyl acetate 13.45
    THF 81.21
    2-butanone 12.53
    n-pentanol 2.54
    sec-butanol 1.61
    n-hexane 0.07
    ethylene glycol 1.68
    NMP 77.28
    cyclohexane 0.07
    DMSO 81.46
    n-butyl acetate 6.99
    n-octanol 1.84
    chloroform 19.44
    n-propyl acetate 9.25
    acetic acid 11.68
    dichloromethane 34.74
    cyclohexanone 25.06
    propylene glycol 1.73
    isopropyl acetate 4.64
    DMAc 83.63
    2-ethoxyethanol 12.47
    isopentanol 2.39
    n-heptane 0.09
    ethyl formate 6.6
    1,2-dichloroethane 21.42
    n-hexanol 1.53
    2-methoxyethanol 19.76
    isobutyl acetate 7.01
    tetrachloromethane 0.46
    n-pentyl acetate 5.66
    transcutol 58.53
    n-heptanol 1.72
    ethylbenzene 1.97
    MIBK 6.61
    2-propoxyethanol 15.71
    tert-butanol 2.33
    MTBE 2.56
    2-butoxyethanol 8.47
    propionic acid 6.38
    o-xylene 1.55
    formic acid 4.88
    diethyl ether 2.68
    m-xylene 1.64
    p-xylene 3.3
    chlorobenzene 7.35
    dimethyl carbonate 10.99
    n-octane 0.07
    formamide 11.62
    cyclopentanone 50.32
    2-pentanone 7.8
    anisole 10.12
    cyclopentyl methyl ether 12.22
    gamma-butyrolactone 64.45
    1-methoxy-2-propanol 11.35
    pyridine 28.83
    3-pentanone 6.5
    furfural 56.97
    n-dodecane 0.16
    diethylene glycol 16.79
    diisopropyl ether 0.74
    tert-amyl alcohol 1.99
    acetylacetone 21.06
    n-hexadecane 0.2
    acetophenone 13.3
    methyl propionate 10.02
    isopentyl acetate 7.69
    trichloroethylene 49.3
    n-nonanol 2.24
    cyclohexanol 2.72
    benzyl alcohol 9.29
    2-ethylhexanol 2.17
    isooctanol 2.03
    dipropyl ether 3.93
    1,2-dichlorobenzene 7.69
    ethyl lactate 7.5
    propylene carbonate 19.79
    n-methylformamide 15.94
    2-pentanol 1.01
    n-pentane 0.03
    1-propoxy-2-propanol 10.29
    1-methoxy-2-propyl acetate 14.67
    2-(2-methoxypropoxy) propanol 17.42
    mesitylene 0.84
    ε-caprolactone 21.66
    p-cymene 1.86
    epichlorohydrin 90.28
    1,1,1-trichloroethane 6.4
    2-aminoethanol 2.8
    morpholine-4-carbaldehyde 74.19
    sulfolane 86.41
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 21.84
    n-hexyl acetate 6.94
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 16.76
    sec-butyl acetate 5.57
    tert-butyl acetate 6.33
    decalin 0.23
    glycerin 6.16
    diglyme 41.1
    acrylic acid 9.26
    isopropyl myristate 4.32
    n-butyric acid 5.78
    acetyl acetate 6.62
    di(2-ethylhexyl) phthalate 7.01
    ethyl propionate 8.38
    nitromethane 44.22
    1,2-diethoxyethane 14.57
    benzonitrile 11.52
    trioctyl phosphate 3.71
    1-bromopropane 4.53
    gamma-valerolactone 73.98
    n-decanol 1.89
    triethyl phosphate 6.85
    4-methyl-2-pentanol 1.11
    propionitrile 6.11
    vinylene carbonate 19.6
    1,1,2-trichlorotrifluoroethane 37.27
    DMS 16.99
    cumene 1.68
    2-octanol 1.37
    2-hexanone 10.33
    octyl acetate 5.05
    limonene 2.12
    1,2-dimethoxyethane 36.56
    ethyl orthosilicate 6.06
    tributyl phosphate 5.57
    diacetone alcohol 10.71
    N,N-dimethylaniline 7.29
    acrylonitrile 13.5
    aniline 7.1
    1,3-propanediol 4.45
    bromobenzene 6.4
    dibromomethane 12.44
    1,1,2,2-tetrachloroethane 27.21
    2-methyl-cyclohexyl acetate 9.66
    tetrabutyl urea 8.7
    diisobutyl methanol 1.81
    2-phenylethanol 7.91
    styrene 2.52
    dioctyl adipate 9.53
    dimethyl sulfate 30.71
    ethyl butyrate 7.39
    methyl lactate 9.99
    butyl lactate 6.82
    diethyl carbonate 5.98
    propanediol butyl ether 6.89
    triethyl orthoformate 7.5
    p-tert-butyltoluene 1.52
    methyl 4-tert-butylbenzoate 13.43
    morpholine 30.97
    tert-butylamine 0.93
    n-dodecanol 1.62
    dimethoxymethane 32.12
    ethylene carbonate 13.65
    cyrene 22.74
    2-ethoxyethyl acetate 13.77
    2-ethylhexyl acetate 6.17
    1,2,4-trichlorobenzene 11.49
    4-methylpyridine 20.73
    dibutyl ether 4.24
    2,6-dimethyl-4-heptanol 1.81
    DEF 15.85
    dimethyl isosorbide 40.92
    tetrachloroethylene 11.85
    eugenol 15.55
    triacetin 15.81
    span 80 10.42
    1,4-butanediol 2.57
    1,1-dichloroethane 8.19
    2-methyl-1-pentanol 3.09
    methyl formate 17.06
    2-methyl-1-butanol 2.28
    n-decane 0.22
    butyronitrile 5.19
    3,7-dimethyl-1-octanol 2.41
    1-chlorooctane 1.53
    1-chlorotetradecane 0.86
    n-nonane 0.16
    undecane 0.18
    tert-butylcyclohexane 0.19
    cyclooctane 0.03
    cyclopentanol 5.34
    tetrahydropyran 12.12
    tert-amyl methyl ether 2.73
    2,5,8-trioxanonane 33.04
    1-hexene 0.71
    2-isopropoxyethanol 8.6
    2,2,2-trifluoroethanol 6.14
    methyl butyrate 11.49

    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