7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

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  • Identifiers

    CAS number
    2859-88-3

    Molecular formula
    C16H12O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 56.69%
    Sweet 34.74%
    Burnt 33.57%
    Animal 30.5%
    Fruity 30.21%
    Medicinal 28.97%
    Odorless 27.66%
    Spicy 27.11%
    Powdery 26.57%
    Smoky 25.28%

     

    Flavor
    Bitter 92.56%
    Very strong 21.01%
    Indole 20.6%
    Nitrile 20.22%
    Cedarleaf 20.08%
    Lovage 19.92%
    Moth ball 19.58%
    Parsley 19.43%
    Naphthelene 19.39%
    Ripe apricot 19.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.44 (weak base)

    Molecular weight
    252.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    626°C

    Melting point expt.

    • 240 °C

    Flash point

    • 186.68 ˚C est.

  • Synonyms

    • 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
    • NSC 108340
    • DTXSID70182786
    • RefChem:546537
    • DTXCID10105277
    • 985-257-5
    • 2859-88-3
    • 7-Hydroxy-2-methyl-3-phenyl-chromen-4-one
    • 7-hydroxy-2-methyl-3-phenylchromen-4-one
    • 7-Hydroxy-2-methylisoflavone
    • MFCD00546333
    • 4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-phenyl-
    • NSC108340
    • Oprea1_229062
    • Oprea1_370151
    • Oprea1_832747
    • MLS001048855
    • 7-hydroxy-2-methyl-isoflavone
    • CHEMBL489340
    • SCHEMBL5266910
    • CHEBI:174321
    • HMS1755P05
    • HMS2617P10
    • ALBB-017545
    • BB_NC-03180
    • BBL036388
    • LMPK12050001
    • SBB042206
    • STK922905
    • AKOS000122048
    • NSC-108340
    • NCGC00246225-01
    • SMR000066787
    • VS-13457
    • DB-350767
    • ST50071688
    • EN300-03240
    • G55595
    • 859H883
    • 7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one
    • F0758-0033
    • 7-Hydroxy-2-methyl-3-phenyl-4H-1-benzopyran-4-one, 9CI
    • 2859-88-3

  • Applications

    For 7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one (CAS 2859-88-3), real-world applications primarily include its use as an intermediate in pharmaceutical synthesis and other organic chemicals; as a fragrance precursor in perfumery and the cosmetics industry; as an ingredient in cosmetics and personal care products; as an intermediate or additive in coatings, paints, and inks; and with potential applications in fluorescent/optical materials for electronics and sensing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.8
    methanol 5.82
    isopropanol 3.9
    water 0.0
    ethyl acetate 8.18
    n-propanol 5.83
    acetone 27.62
    n-butanol 5.0
    acetonitrile 8.49
    DMF 105.39
    toluene 6.36
    isobutanol 5.03
    1,4-dioxane 57.94
    methyl acetate 15.35
    THF 160.19
    2-butanone 20.75
    n-pentanol 6.95
    sec-butanol 3.68
    n-hexane 0.08
    ethylene glycol 2.72
    NMP 68.73
    cyclohexane 0.15
    DMSO 141.25
    n-butyl acetate 13.24
    n-octanol 5.19
    chloroform 12.94
    n-propyl acetate 15.13
    acetic acid 14.54
    dichloromethane 27.1
    cyclohexanone 47.4
    propylene glycol 3.43
    isopropyl acetate 7.86
    DMAc 78.06
    2-ethoxyethanol 21.04
    isopentanol 6.1
    n-heptane 0.22
    ethyl formate 9.91
    1,2-dichloroethane 27.64
    n-hexanol 7.05
    2-methoxyethanol 39.34
    isobutyl acetate 13.05
    tetrachloromethane 0.44
    n-pentyl acetate 11.88
    transcutol 107.04
    n-heptanol 5.67
    ethylbenzene 3.59
    MIBK 12.95
    2-propoxyethanol 31.09
    tert-butanol 6.68
    MTBE 4.94
    2-butoxyethanol 17.82
    propionic acid 8.12
    o-xylene 2.81
    formic acid 4.01
    diethyl ether 4.81
    m-xylene 3.33
    p-xylene 5.55
    chlorobenzene 9.78
    dimethyl carbonate 11.48
    n-octane 0.17
    formamide 11.59
    cyclopentanone 83.68
    2-pentanone 14.15
    anisole 14.35
    cyclopentyl methyl ether 23.89
    gamma-butyrolactone 79.55
    1-methoxy-2-propanol 24.31
    pyridine 49.5
    3-pentanone 9.39
    furfural 68.4
    n-dodecane 0.4
    diethylene glycol 29.09
    diisopropyl ether 1.56
    tert-amyl alcohol 4.86
    acetylacetone 30.66
    n-hexadecane 0.49
    acetophenone 18.07
    methyl propionate 11.81
    isopentyl acetate 14.71
    trichloroethylene 54.65
    n-nonanol 6.13
    cyclohexanol 6.71
    benzyl alcohol 16.45
    2-ethylhexanol 6.33
    isooctanol 5.86
    dipropyl ether 7.63
    1,2-dichlorobenzene 8.49
    ethyl lactate 10.14
    propylene carbonate 25.52
    n-methylformamide 21.92
    2-pentanol 2.56
    n-pentane 0.05
    1-propoxy-2-propanol 19.38
    1-methoxy-2-propyl acetate 22.24
    2-(2-methoxypropoxy) propanol 25.22
    mesitylene 1.74
    ε-caprolactone 34.74
    p-cymene 3.72
    epichlorohydrin 125.66
    1,1,1-trichloroethane 6.9
    2-aminoethanol 5.35
    morpholine-4-carbaldehyde 83.5
    sulfolane 100.31
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 39.37
    n-hexyl acetate 15.17
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 33.68
    sec-butyl acetate 9.26
    tert-butyl acetate 11.3
    decalin 0.4
    glycerin 10.12
    diglyme 71.55
    acrylic acid 10.38
    isopropyl myristate 7.76
    n-butyric acid 10.14
    acetyl acetate 8.65
    di(2-ethylhexyl) phthalate 10.31
    ethyl propionate 10.54
    nitromethane 40.98
    1,2-diethoxyethane 26.37
    benzonitrile 17.17
    trioctyl phosphate 6.48
    1-bromopropane 5.75
    gamma-valerolactone 110.94
    n-decanol 5.0
    triethyl phosphate 8.34
    4-methyl-2-pentanol 3.06
    propionitrile 8.27
    vinylene carbonate 25.57
    1,1,2-trichlorotrifluoroethane 43.71
    DMS 20.24
    cumene 3.03
    2-octanol 4.09
    2-hexanone 19.26
    octyl acetate 9.4
    limonene 4.76
    1,2-dimethoxyethane 61.82
    ethyl orthosilicate 7.86
    tributyl phosphate 8.22
    diacetone alcohol 20.86
    N,N-dimethylaniline 9.97
    acrylonitrile 16.14
    aniline 12.27
    1,3-propanediol 10.68
    bromobenzene 7.99
    dibromomethane 10.05
    1,1,2,2-tetrachloroethane 31.92
    2-methyl-cyclohexyl acetate 14.37
    tetrabutyl urea 12.93
    diisobutyl methanol 4.57
    2-phenylethanol 16.35
    styrene 4.14
    dioctyl adipate 13.59
    dimethyl sulfate 25.8
    ethyl butyrate 11.48
    methyl lactate 11.6
    butyl lactate 11.81
    diethyl carbonate 8.28
    propanediol butyl ether 14.6
    triethyl orthoformate 10.9
    p-tert-butyltoluene 3.18
    methyl 4-tert-butylbenzoate 18.64
    morpholine 61.14
    tert-butylamine 2.68
    n-dodecanol 4.14
    dimethoxymethane 48.38
    ethylene carbonate 18.4
    cyrene 28.9
    2-ethoxyethyl acetate 23.02
    2-ethylhexyl acetate 11.48
    1,2,4-trichlorobenzene 13.49
    4-methylpyridine 32.12
    dibutyl ether 9.27
    2,6-dimethyl-4-heptanol 4.57
    DEF 20.71
    dimethyl isosorbide 50.51
    tetrachloroethylene 13.45
    eugenol 22.96
    triacetin 20.66
    span 80 17.77
    1,4-butanediol 4.78
    1,1-dichloroethane 9.0
    2-methyl-1-pentanol 7.94
    methyl formate 22.37
    2-methyl-1-butanol 5.2
    n-decane 0.56
    butyronitrile 8.12
    3,7-dimethyl-1-octanol 6.36
    1-chlorooctane 3.66
    1-chlorotetradecane 1.86
    n-nonane 0.38
    undecane 0.47
    tert-butylcyclohexane 0.42
    cyclooctane 0.06
    cyclopentanol 11.34
    tetrahydropyran 29.52
    tert-amyl methyl ether 4.82
    2,5,8-trioxanonane 49.65
    1-hexene 1.19
    2-isopropoxyethanol 15.44
    2,2,2-trifluoroethanol 4.9
    methyl butyrate 17.08

    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