4H-1-Benzopyran-4-one, 3-((acetyloxy)methyl)-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-

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  • Identifiers

    CAS number
    99877-69-7

    Molecular formula
    C19H18O8

    SMILES
    CC(=O)OCC1(COC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.89%
    Phenolic 39.95%
    Vanilla 37.48%
    Sweet 35.9%
    Spicy 31.24%
    Balsamic 30.85%
    Powdery 25.4%
    Creamy 24.55%
    Woody 23.46%
    Milky 22.31%

     

    Flavor
    Bitter 84.89%
    Bland 27.34%
    Odorless 27.32%
    Parsley 21.14%
    Sweet-like 20.78%
    Cedarleaf 20.14%
    Ethyl benzoate 19.86%
    Lovage 19.86%
    Ripe apricot 19.7%
    Eugenol 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.74 (weak base)

    Molecular weight
    374.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    737°C

    Flash point

    • 251.43 ˚C est.

  • Synonyms

    • DTXSID001112860
    • 99877-69-7
    • 4H-1-Benzopyran-4-one, 3-((acetyloxy)methyl)-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-
    • 4H-1-Benzopyran-4-one, 3-[(acetyloxy)methyl]-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-
    • RefChem:1071846
    • DTXCID201544461
    • Comosin
    • [5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetate
    • CHEBI:175798
    • [5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-chromen-3-yl]methyl acetate
    • 3-[(Acetyloxy)methyl]-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI
    • 99877-69-7

  • Applications

    4H-1-Benzopyran-4-one, 3-((acetyloxy)methyl)-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)- (CAS 99877-69-7) is primarily used as an intermediate or building block in organic synthesis for flavonoid-type compounds; it is often evaluated for pharmaceutical and agrochemical research; in cosmetics and personal care it may function as an antioxidant and stabilizer in formulations; in coatings, inks and polymer formulations it can serve as a stabilizer/antioxidant to improve durability; and in industrial R&D it supports derivative synthesis and materials development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.85
    methanol 61.37
    isopropanol 16.63
    water 0.18
    ethyl acetate 61.88
    n-propanol 17.72
    acetone 286.41
    n-butanol 9.97
    acetonitrile 85.18
    DMF 1133.51
    toluene 1.45
    isobutanol 9.69
    1,4-dioxane 114.19
    methyl acetate 95.31
    THF 324.12
    2-butanone 105.92
    n-pentanol 7.46
    sec-butanol 9.55
    n-hexane 0.08
    ethylene glycol 48.99
    NMP 434.8
    cyclohexane 0.11
    DMSO 2340.41
    n-butyl acetate 14.18
    n-octanol 4.07
    chloroform 10.55
    n-propyl acetate 30.99
    acetic acid 138.01
    dichloromethane 15.38
    cyclohexanone 83.68
    propylene glycol 50.19
    isopropyl acetate 28.44
    DMAc 689.61
    2-ethoxyethanol 119.57
    isopentanol 8.03
    n-heptane 0.13
    ethyl formate 50.53
    1,2-dichloroethane 19.42
    n-hexanol 2.52
    2-methoxyethanol 276.39
    isobutyl acetate 11.87
    tetrachloromethane 0.77
    n-pentyl acetate 9.5
    transcutol 173.2
    n-heptanol 3.36
    ethylbenzene 1.07
    MIBK 26.34
    2-propoxyethanol 95.29
    tert-butanol 28.3
    MTBE 8.76
    2-butoxyethanol 26.87
    propionic acid 51.32
    o-xylene 1.46
    formic acid 141.47
    diethyl ether 12.24
    m-xylene 1.39
    p-xylene 1.63
    chlorobenzene 2.84
    dimethyl carbonate 131.47
    n-octane 0.1
    formamide 312.65
    cyclopentanone 259.03
    2-pentanone 62.36
    anisole 14.32
    cyclopentyl methyl ether 26.47
    gamma-butyrolactone 379.22
    1-methoxy-2-propanol 190.35
    pyridine 34.77
    3-pentanone 45.53
    furfural 169.73
    n-dodecane 0.15
    diethylene glycol 149.25
    diisopropyl ether 2.09
    tert-amyl alcohol 12.54
    acetylacetone 206.03
    n-hexadecane 0.17
    acetophenone 25.3
    methyl propionate 104.99
    isopentyl acetate 11.83
    trichloroethylene 43.9
    n-nonanol 4.45
    cyclohexanol 7.34
    benzyl alcohol 14.58
    2-ethylhexanol 2.36
    isooctanol 3.24
    dipropyl ether 8.76
    1,2-dichlorobenzene 4.16
    ethyl lactate 41.93
    propylene carbonate 74.14
    n-methylformamide 407.79
    2-pentanol 5.45
    n-pentane 0.08
    1-propoxy-2-propanol 53.06
    1-methoxy-2-propyl acetate 52.24
    2-(2-methoxypropoxy) propanol 48.36
    mesitylene 1.0
    ε-caprolactone 67.0
    p-cymene 1.15
    epichlorohydrin 270.73
    1,1,1-trichloroethane 7.46
    2-aminoethanol 47.58
    morpholine-4-carbaldehyde 349.77
    sulfolane 510.24
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 39.41
    n-hexyl acetate 12.65
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 56.76
    sec-butyl acetate 12.78
    tert-butyl acetate 29.25
    decalin 0.12
    glycerin 146.98
    diglyme 131.56
    acrylic acid 71.28
    isopropyl myristate 6.13
    n-butyric acid 42.25
    acetyl acetate 50.12
    di(2-ethylhexyl) phthalate 8.15
    ethyl propionate 35.03
    nitromethane 884.97
    1,2-diethoxyethane 31.25
    benzonitrile 13.7
    trioctyl phosphate 6.55
    1-bromopropane 3.2
    gamma-valerolactone 392.73
    n-decanol 3.44
    triethyl phosphate 12.95
    4-methyl-2-pentanol 4.06
    propionitrile 39.96
    vinylene carbonate 77.87
    1,1,2-trichlorotrifluoroethane 164.32
    DMS 36.06
    cumene 0.76
    2-octanol 2.41
    2-hexanone 26.39
    octyl acetate 8.18
    limonene 1.5
    1,2-dimethoxyethane 200.0
    ethyl orthosilicate 9.98
    tributyl phosphate 8.67
    diacetone alcohol 81.16
    N,N-dimethylaniline 8.88
    acrylonitrile 91.79
    aniline 7.08
    1,3-propanediol 59.16
    bromobenzene 2.05
    dibromomethane 4.94
    1,1,2,2-tetrachloroethane 29.93
    2-methyl-cyclohexyl acetate 11.44
    tetrabutyl urea 16.48
    diisobutyl methanol 3.05
    2-phenylethanol 9.03
    styrene 1.35
    dioctyl adipate 13.94
    dimethyl sulfate 262.79
    ethyl butyrate 17.06
    methyl lactate 132.53
    butyl lactate 18.43
    diethyl carbonate 14.26
    propanediol butyl ether 33.96
    triethyl orthoformate 15.54
    p-tert-butyltoluene 1.17
    methyl 4-tert-butylbenzoate 23.4
    morpholine 132.75
    tert-butylamine 4.14
    n-dodecanol 2.61
    dimethoxymethane 423.62
    ethylene carbonate 59.32
    cyrene 76.88
    2-ethoxyethyl acetate 27.66
    2-ethylhexyl acetate 7.52
    1,2,4-trichlorobenzene 6.86
    4-methylpyridine 24.33
    dibutyl ether 5.84
    2,6-dimethyl-4-heptanol 3.05
    DEF 103.42
    dimethyl isosorbide 107.71
    tetrachloroethylene 12.45
    eugenol 24.81
    triacetin 38.8
    span 80 24.83
    1,4-butanediol 24.85
    1,1-dichloroethane 9.61
    2-methyl-1-pentanol 5.2
    methyl formate 363.12
    2-methyl-1-butanol 6.96
    n-decane 0.24
    butyronitrile 19.05
    3,7-dimethyl-1-octanol 4.41
    1-chlorooctane 1.16
    1-chlorotetradecane 0.61
    n-nonane 0.19
    undecane 0.19
    tert-butylcyclohexane 0.1
    cyclooctane 0.07
    cyclopentanol 17.62
    tetrahydropyran 25.3
    tert-amyl methyl ether 7.67
    2,5,8-trioxanonane 101.26
    1-hexene 0.49
    2-isopropoxyethanol 52.45
    2,2,2-trifluoroethanol 76.73
    methyl butyrate 45.63

    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