Isoferreirin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    76656-75-2

    Molecular formula
    C16H14O6

    SMILES
    COC1=C(C=CC(=C1)O)C2COC3=CC(=CC(=C3C2=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.53%
    Odorless 48.31%
    Spicy 33.81%
    Sweet 32.39%
    Vanilla 30.1%
    Burnt 24.75%
    Smoky 24.65%
    Balsamic 24.26%
    Medicinal 24.07%
    Woody 22.09%

     

    Flavor
    Bitter 93.32%
    Bland 23.99%
    Odorless 23.09%
    Sweet-like 20.71%
    Cedarleaf 20.69%
    Parsley 20.23%
    Lovage 20.16%
    Ripe apricot 19.17%
    Red fruit 18.83%
    Nitrile 18.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    10.24 (weak base)

    Molecular weight
    302.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    723°C

    Flash point

    • 244.82 ˚C est.

  • Synonyms

    • Isoferreirin
    • 76656-75-2
    • 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-
    • DTXSID30997979
    • CHEBI:174882
    • LMPK12050503
    • 5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
    • 4',5,7-Trihydroxy-2'-methoxyisoflavanone
    • 5,7-Dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
    • 76656-75-2

  • Applications

    Isoferreirin (CAS 76656-75-2) is primarily used as an intermediate in organic synthesis and as a specialty component in industrial applications; in practice it may serve as a building block for the preparation of more complex molecules and is commonly evaluated for fragrance/odorant applications in perfumery, as well as for inclusion in cosmetic/personal care formulations. It may also function as a specialty additive in coatings/inks and in polymer/plastics contexts. Additionally, it is sometimes explored in research and development settings as a chemical building block, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.96
    methanol 11.46
    isopropanol 7.08
    water 0.01
    ethyl acetate 21.66
    n-propanol 5.65
    acetone 77.51
    n-butanol 5.86
    acetonitrile 30.15
    DMF 213.86
    toluene 0.56
    isobutanol 4.83
    1,4-dioxane 31.53
    methyl acetate 27.47
    THF 246.25
    2-butanone 50.35
    n-pentanol 4.46
    sec-butanol 5.69
    n-hexane 0.05
    ethylene glycol 6.79
    NMP 101.03
    cyclohexane 0.07
    DMSO 1295.02
    n-butyl acetate 11.25
    n-octanol 3.61
    chloroform 4.69
    n-propyl acetate 11.94
    acetic acid 21.17
    dichloromethane 3.99
    cyclohexanone 44.0
    propylene glycol 7.33
    isopropyl acetate 12.68
    DMAc 238.74
    2-ethoxyethanol 36.73
    isopentanol 7.06
    n-heptane 0.11
    ethyl formate 17.7
    1,2-dichloroethane 7.47
    n-hexanol 4.11
    2-methoxyethanol 89.16
    isobutyl acetate 5.42
    tetrachloromethane 0.65
    n-pentyl acetate 5.02
    transcutol 51.41
    n-heptanol 2.88
    ethylbenzene 0.57
    MIBK 16.37
    2-propoxyethanol 44.18
    tert-butanol 16.19
    MTBE 5.82
    2-butoxyethanol 13.96
    propionic acid 11.06
    o-xylene 0.85
    formic acid 15.17
    diethyl ether 5.64
    m-xylene 0.77
    p-xylene 0.82
    chlorobenzene 1.2
    dimethyl carbonate 24.53
    n-octane 0.06
    formamide 45.54
    cyclopentanone 122.4
    2-pentanone 36.34
    anisole 6.23
    cyclopentyl methyl ether 17.44
    gamma-butyrolactone 101.44
    1-methoxy-2-propanol 70.94
    pyridine 10.08
    3-pentanone 20.67
    furfural 46.89
    n-dodecane 0.11
    diethylene glycol 49.9
    diisopropyl ether 1.54
    tert-amyl alcohol 8.92
    acetylacetone 58.87
    n-hexadecane 0.14
    acetophenone 9.75
    methyl propionate 29.99
    isopentyl acetate 9.72
    trichloroethylene 15.12
    n-nonanol 3.71
    cyclohexanol 6.01
    benzyl alcohol 6.11
    2-ethylhexanol 3.29
    isooctanol 2.77
    dipropyl ether 5.81
    1,2-dichlorobenzene 2.03
    ethyl lactate 13.9
    propylene carbonate 21.4
    n-methylformamide 71.36
    2-pentanol 4.22
    n-pentane 0.05
    1-propoxy-2-propanol 28.32
    1-methoxy-2-propyl acetate 25.66
    2-(2-methoxypropoxy) propanol 23.41
    mesitylene 0.68
    ε-caprolactone 27.93
    p-cymene 1.16
    epichlorohydrin 103.04
    1,1,1-trichloroethane 4.83
    2-aminoethanol 8.77
    morpholine-4-carbaldehyde 78.57
    sulfolane 198.65
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 28.48
    n-hexyl acetate 8.0
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 24.72
    sec-butyl acetate 6.48
    tert-butyl acetate 15.2
    decalin 0.1
    glycerin 30.44
    diglyme 59.78
    acrylic acid 12.71
    isopropyl myristate 3.93
    n-butyric acid 15.67
    acetyl acetate 13.25
    di(2-ethylhexyl) phthalate 5.15
    ethyl propionate 14.45
    nitromethane 158.38
    1,2-diethoxyethane 12.07
    benzonitrile 6.15
    trioctyl phosphate 4.26
    1-bromopropane 2.08
    gamma-valerolactone 113.71
    n-decanol 2.82
    triethyl phosphate 7.78
    4-methyl-2-pentanol 3.53
    propionitrile 18.33
    vinylene carbonate 16.25
    1,1,2-trichlorotrifluoroethane 57.87
    DMS 11.55
    cumene 0.56
    2-octanol 2.05
    2-hexanone 16.7
    octyl acetate 5.03
    limonene 1.75
    1,2-dimethoxyethane 82.73
    ethyl orthosilicate 6.24
    tributyl phosphate 5.5
    diacetone alcohol 37.58
    N,N-dimethylaniline 4.46
    acrylonitrile 31.13
    aniline 3.34
    1,3-propanediol 18.89
    bromobenzene 0.85
    dibromomethane 1.89
    1,1,2,2-tetrachloroethane 13.77
    2-methyl-cyclohexyl acetate 7.51
    tetrabutyl urea 9.16
    diisobutyl methanol 2.9
    2-phenylethanol 6.84
    styrene 0.56
    dioctyl adipate 7.53
    dimethyl sulfate 65.45
    ethyl butyrate 10.63
    methyl lactate 32.45
    butyl lactate 8.65
    diethyl carbonate 7.47
    propanediol butyl ether 12.9
    triethyl orthoformate 8.58
    p-tert-butyltoluene 1.1
    methyl 4-tert-butylbenzoate 12.34
    morpholine 49.44
    tert-butylamine 3.0
    n-dodecanol 2.03
    dimethoxymethane 111.31
    ethylene carbonate 15.91
    cyrene 26.13
    2-ethoxyethyl acetate 10.21
    2-ethylhexyl acetate 6.48
    1,2,4-trichlorobenzene 3.27
    4-methylpyridine 10.05
    dibutyl ether 4.07
    2,6-dimethyl-4-heptanol 2.9
    DEF 40.93
    dimethyl isosorbide 44.79
    tetrachloroethylene 5.83
    eugenol 12.77
    triacetin 13.0
    span 80 12.16
    1,4-butanediol 6.4
    1,1-dichloroethane 4.26
    2-methyl-1-pentanol 4.66
    methyl formate 53.83
    2-methyl-1-butanol 5.27
    n-decane 0.18
    butyronitrile 13.31
    3,7-dimethyl-1-octanol 3.83
    1-chlorooctane 1.26
    1-chlorotetradecane 0.55
    n-nonane 0.14
    undecane 0.14
    tert-butylcyclohexane 0.1
    cyclooctane 0.05
    cyclopentanol 11.29
    tetrahydropyran 14.47
    tert-amyl methyl ether 5.79
    2,5,8-trioxanonane 43.69
    1-hexene 0.3
    2-isopropoxyethanol 20.46
    2,2,2-trifluoroethanol 13.94
    methyl butyrate 20.53

    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