3',7-Dihydroxy-4'-Methoxyflavan

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  • Identifiers

    CAS number
    76426-35-2

    Molecular formula
    C16H16O4

    SMILES
    COC1=C(C=C(C=C1)C2CCC3=C(O2)C=C(C=C3)O)O

  • Odor profile

    Fragrance
    Sweet 71.73%
    Phenolic 70.71%
    Vanilla 63.13%
    Spicy 50.03%
    Smoky 43.46%
    Creamy 38.38%
    Balsamic 38.0%
    Powdery 36.39%
    Medicinal 33.81%
    Clove 26.87%

     

    Flavor
    Bitter 80.92%
    Sweet 28.42%
    Vanilla 26.16%
    Woody 25.82%
    Phenolic 23.97%
    Eugenol 23.04%
    Spice 22.75%
    Powdery 22.02%
    Parsley 21.8%
    Smoky 21.67%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    10.07 (weak base)

    Molecular weight
    272.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    471°C

    Flash point

    • 199.86 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water; soluble in DMSO; slightly soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • 76426-35-2
    • 2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
    • CHEMBL2017115
    • 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-
    • 3',7-dihydroxy-4'-methoxyflavan
    • (2S)-7,3'-Dihydroxy-4'-methoxyflavane
    • 2-(3-hydroxy-4-methoxyphenyl)chroman-7-ol
    • SCHEMBL1245170
    • DTXSID60458442
    • CHEBI:180153
    • 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-, (S)-; (2S)-3,4-Dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol; (2S)-3',7-Dihydroxy-4'-methoxyflavan; (2S)-3',7-Dihydroxy-4'-methoxyflavan
    • MGA29005
    • BDBM50380998
    • AKOS032948871
    • DB-333650
    • 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol

  • Applications

    3',7-Dihydroxy-4'-Methoxyflavan (CAS 76426-35-2) is a flavan-type phenolic compound with several practical applications: it can serve as an antioxidant ingredient and polyphenol component in cosmetics and personal care formulations; it may function as a fragrance or fragrance-raw material for perfumery; it can be evaluated for flavor/aroma applications in food processing; it can act as an intermediate or building block in pharmaceutical and agrochemical synthesis; it can be used as an antioxidant or stabilizer additive in polymers and plastics; and it may find use as a coating or ink additive to improve formulation stability, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.75
    methanol 34.35
    isopropanol 28.04
    water 0.03
    ethyl acetate 81.23
    n-propanol 33.12
    acetone 45.24
    n-butanol 31.39
    acetonitrile 47.69
    DMF 58.25
    toluene 13.36
    isobutanol 17.81
    1,4-dioxane 196.48
    methyl acetate 64.07
    THF 398.82
    2-butanone 59.61
    n-pentanol 21.22
    sec-butanol 24.62
    n-hexane 0.21
    ethylene glycol 15.48
    NMP 19.65
    cyclohexane 0.81
    DMSO 329.41
    n-butyl acetate 26.46
    n-octanol 6.83
    chloroform 67.74
    n-propyl acetate 30.66
    acetic acid 55.74
    dichloromethane 71.36
    cyclohexanone 54.08
    propylene glycol 20.26
    isopropyl acetate 44.12
    DMAc 106.83
    2-ethoxyethanol 117.97
    isopentanol 26.72
    n-heptane 1.05
    ethyl formate 27.58
    1,2-dichloroethane 62.57
    n-hexanol 15.71
    2-methoxyethanol 175.04
    isobutyl acetate 19.68
    tetrachloromethane 4.36
    n-pentyl acetate 16.01
    transcutol 399.24
    n-heptanol 8.87
    ethylbenzene 5.68
    MIBK 33.19
    2-propoxyethanol 84.35
    tert-butanol 58.48
    MTBE 47.92
    2-butoxyethanol 34.01
    propionic acid 28.51
    o-xylene 8.43
    formic acid 28.24
    diethyl ether 53.86
    m-xylene 8.72
    p-xylene 6.54
    chlorobenzene 16.19
    dimethyl carbonate 45.84
    n-octane 0.53
    formamide 95.05
    cyclopentanone 73.39
    2-pentanone 48.56
    anisole 35.78
    cyclopentyl methyl ether 59.44
    gamma-butyrolactone 92.29
    1-methoxy-2-propanol 122.01
    pyridine 55.37
    3-pentanone 40.32
    furfural 81.92
    n-dodecane 0.63
    diethylene glycol 97.41
    diisopropyl ether 12.02
    tert-amyl alcohol 34.81
    acetylacetone 91.12
    n-hexadecane 0.76
    acetophenone 29.2
    methyl propionate 58.24
    isopentyl acetate 29.0
    trichloroethylene 117.47
    n-nonanol 8.41
    cyclohexanol 23.14
    benzyl alcohol 27.44
    2-ethylhexanol 11.15
    isooctanol 9.08
    dipropyl ether 23.18
    1,2-dichlorobenzene 17.35
    ethyl lactate 24.49
    propylene carbonate 33.44
    n-methylformamide 42.5
    2-pentanol 22.18
    n-pentane 0.3
    1-propoxy-2-propanol 54.36
    1-methoxy-2-propyl acetate 66.03
    2-(2-methoxypropoxy) propanol 56.08
    mesitylene 6.01
    ε-caprolactone 45.72
    p-cymene 6.76
    epichlorohydrin 188.68
    1,1,1-trichloroethane 30.02
    2-aminoethanol 27.46
    morpholine-4-carbaldehyde 100.51
    sulfolane 112.5
    2,2,4-trimethylpentane 0.78
    2-methyltetrahydrofuran 82.41
    n-hexyl acetate 20.09
    isooctane 0.73
    2-(2-butoxyethoxy)ethanol 78.44
    sec-butyl acetate 24.31
    tert-butyl acetate 55.3
    decalin 0.89
    glycerin 52.66
    diglyme 184.64
    acrylic acid 30.28
    isopropyl myristate 13.01
    n-butyric acid 44.03
    acetyl acetate 52.7
    di(2-ethylhexyl) phthalate 13.67
    ethyl propionate 33.13
    nitromethane 160.13
    1,2-diethoxyethane 97.72
    benzonitrile 23.36
    trioctyl phosphate 9.41
    1-bromopropane 15.64
    gamma-valerolactone 115.76
    n-decanol 6.99
    triethyl phosphate 23.09
    4-methyl-2-pentanol 13.58
    propionitrile 39.2
    vinylene carbonate 34.45
    1,1,2-trichlorotrifluoroethane 99.68
    DMS 36.98
    cumene 4.66
    2-octanol 5.63
    2-hexanone 27.36
    octyl acetate 13.87
    limonene 8.95
    1,2-dimethoxyethane 185.91
    ethyl orthosilicate 22.0
    tributyl phosphate 12.95
    diacetone alcohol 68.4
    N,N-dimethylaniline 19.33
    acrylonitrile 52.46
    aniline 28.39
    1,3-propanediol 60.89
    bromobenzene 14.65
    dibromomethane 29.46
    1,1,2,2-tetrachloroethane 77.62
    2-methyl-cyclohexyl acetate 25.36
    tetrabutyl urea 16.92
    diisobutyl methanol 10.77
    2-phenylethanol 24.95
    styrene 7.3
    dioctyl adipate 23.48
    dimethyl sulfate 65.92
    ethyl butyrate 28.19
    methyl lactate 38.85
    butyl lactate 18.34
    diethyl carbonate 24.85
    propanediol butyl ether 27.87
    triethyl orthoformate 29.45
    p-tert-butyltoluene 7.1
    methyl 4-tert-butylbenzoate 32.37
    morpholine 192.3
    tert-butylamine 19.21
    n-dodecanol 5.87
    dimethoxymethane 180.11
    ethylene carbonate 32.23
    cyrene 43.21
    2-ethoxyethyl acetate 47.84
    2-ethylhexyl acetate 20.45
    1,2,4-trichlorobenzene 24.93
    4-methylpyridine 34.8
    dibutyl ether 16.47
    2,6-dimethyl-4-heptanol 10.77
    DEF 43.43
    dimethyl isosorbide 96.73
    tetrachloroethylene 41.4
    eugenol 31.86
    triacetin 45.33
    span 80 28.47
    1,4-butanediol 19.28
    1,1-dichloroethane 30.55
    2-methyl-1-pentanol 18.6
    methyl formate 37.57
    2-methyl-1-butanol 21.76
    n-decane 0.97
    butyronitrile 25.6
    3,7-dimethyl-1-octanol 10.91
    1-chlorooctane 4.66
    1-chlorotetradecane 2.53
    n-nonane 0.75
    undecane 0.76
    tert-butylcyclohexane 0.87
    cyclooctane 0.53
    cyclopentanol 23.74
    tetrahydropyran 98.32
    tert-amyl methyl ether 29.89
    2,5,8-trioxanonane 132.6
    1-hexene 1.48
    2-isopropoxyethanol 65.11
    2,2,2-trifluoroethanol 23.48
    methyl butyrate 33.37

    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