Theaflavic acid

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  • Identifiers

    CAS number
    30407-93-3

    Molecular formula
    C21H16O10

    SMILES
    C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C(=O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.61%
    Phenolic 43.01%
    Burnt 26.2%
    Balsamic 21.0%
    Vanilla 19.07%
    Bitter 18.66%
    Savory 18.36%
    Smoky 18.1%
    Milky 17.83%
    Spicy 16.41%

     

    Flavor
    Bitter 90.68%
    Odorless 37.31%
    Bland 27.49%
    Sweet-like 23.24%
    Mild 23.23%
    Cedarleaf 20.37%
    Nitrile 19.94%
    Lovage 19.82%
    Eugenol 19.49%
    Very strong 19.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    10.81 (weak base)

    Molecular weight
    428.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3154°C

    Flash point

    • 347.94 ˚C est.

  • Synonyms

    • RefChem:932908
    • DTXCID501746688
    • 3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulene-8-carboxylic acid
    • 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulene-8-carboxylic acid
    • 6H-Benzocycloheptene-8-carboxylic acid, 1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,5-trihydroxy-6-oxo-
    • 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo(7)annulene-8-carboxylic acid
    • 30407-93-3
    • DTXSID401316862
    • Theaflavic acid
    • SCHEMBL14370724
    • 30407-93-3

  • Applications

    Theaflavic acid may be used as an antioxidant and stabilizer in cosmetic and personal care formulations; it is evaluated as an antioxidant additive in food processing and beverages; it can serve as a color-stabilizing agent or flavor-related intermediate in foods; it is being researched for applications in coatings and inks as a stabilizer and antioxidant in polymer coatings and printing inks; it has potential use in polymers/plastics to stabilize and chelate in industrial formulations; it may be considered as an additive for cleaning and household products to enhance oxidation stability and material protection.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.75
    methanol 57.11
    isopropanol 21.5
    water 0.53
    ethyl acetate 8.11
    n-propanol 35.01
    acetone 28.04
    n-butanol 12.36
    acetonitrile 5.56
    DMF 298.99
    toluene 0.25
    isobutanol 6.97
    1,4-dioxane 39.41
    methyl acetate 12.61
    THF 119.05
    2-butanone 24.06
    n-pentanol 3.88
    sec-butanol 11.54
    n-hexane 0.01
    ethylene glycol 87.71
    NMP 125.87
    cyclohexane 0.03
    DMSO 621.7
    n-butyl acetate 2.12
    n-octanol 3.32
    chloroform 0.1
    n-propyl acetate 3.76
    acetic acid 60.15
    dichloromethane 0.15
    cyclohexanone 15.27
    propylene glycol 61.08
    isopropyl acetate 3.39
    DMAc 223.2
    2-ethoxyethanol 147.56
    isopentanol 4.36
    n-heptane 0.04
    ethyl formate 13.86
    1,2-dichloroethane 0.41
    n-hexanol 1.79
    2-methoxyethanol 450.36
    isobutyl acetate 0.59
    tetrachloromethane 0.04
    n-pentyl acetate 2.71
    transcutol 29.54
    n-heptanol 3.2
    ethylbenzene 0.11
    MIBK 2.63
    2-propoxyethanol 51.88
    tert-butanol 10.91
    MTBE 2.0
    2-butoxyethanol 22.56
    propionic acid 19.02
    o-xylene 0.2
    formic acid 137.55
    diethyl ether 3.89
    m-xylene 0.15
    p-xylene 0.12
    chlorobenzene 0.07
    dimethyl carbonate 13.44
    n-octane 0.04
    formamide 210.85
    cyclopentanone 51.32
    2-pentanone 10.99
    anisole 1.29
    cyclopentyl methyl ether 6.16
    gamma-butyrolactone 65.14
    1-methoxy-2-propanol 177.45
    pyridine 11.13
    3-pentanone 5.24
    furfural 28.26
    n-dodecane 0.04
    diethylene glycol 74.55
    diisopropyl ether 0.3
    tert-amyl alcohol 6.83
    acetylacetone 17.53
    n-hexadecane 0.05
    acetophenone 2.09
    methyl propionate 16.14
    isopentyl acetate 1.14
    trichloroethylene 0.62
    n-nonanol 3.21
    cyclohexanol 3.31
    benzyl alcohol 2.97
    2-ethylhexanol 0.69
    isooctanol 1.58
    dipropyl ether 2.8
    1,2-dichlorobenzene 0.07
    ethyl lactate 8.38
    propylene carbonate 7.47
    n-methylformamide 153.88
    2-pentanol 3.47
    n-pentane 0.02
    1-propoxy-2-propanol 21.43
    1-methoxy-2-propyl acetate 7.89
    2-(2-methoxypropoxy) propanol 12.38
    mesitylene 0.09
    ε-caprolactone 16.26
    p-cymene 0.11
    epichlorohydrin 36.99
    1,1,1-trichloroethane 0.1
    2-aminoethanol 109.95
    morpholine-4-carbaldehyde 130.35
    sulfolane 104.06
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 16.0
    n-hexyl acetate 3.36
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 21.38
    sec-butyl acetate 1.2
    tert-butyl acetate 3.27
    decalin 0.01
    glycerin 161.8
    diglyme 37.01
    acrylic acid 22.94
    isopropyl myristate 1.18
    n-butyric acid 15.37
    acetyl acetate 2.76
    di(2-ethylhexyl) phthalate 1.23
    ethyl propionate 4.1
    nitromethane 113.9
    1,2-diethoxyethane 5.86
    benzonitrile 0.95
    trioctyl phosphate 1.58
    1-bromopropane 0.2
    gamma-valerolactone 146.71
    n-decanol 2.13
    triethyl phosphate 1.41
    4-methyl-2-pentanol 1.01
    propionitrile 4.48
    vinylene carbonate 6.08
    1,1,2-trichlorotrifluoroethane 37.77
    DMS 2.63
    cumene 0.06
    2-octanol 1.7
    2-hexanone 3.77
    octyl acetate 2.43
    limonene 0.19
    1,2-dimethoxyethane 100.16
    ethyl orthosilicate 1.17
    tributyl phosphate 1.24
    diacetone alcohol 18.65
    N,N-dimethylaniline 0.87
    acrylonitrile 8.97
    aniline 1.84
    1,3-propanediol 129.83
    bromobenzene 0.04
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.75
    2-methyl-cyclohexyl acetate 1.04
    tetrabutyl urea 3.51
    diisobutyl methanol 0.43
    2-phenylethanol 1.79
    styrene 0.11
    dioctyl adipate 2.36
    dimethyl sulfate 23.3
    ethyl butyrate 2.69
    methyl lactate 35.21
    butyl lactate 4.98
    diethyl carbonate 1.46
    propanediol butyl ether 17.41
    triethyl orthoformate 2.48
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 3.65
    morpholine 90.63
    tert-butylamine 1.32
    n-dodecanol 1.3
    dimethoxymethane 132.05
    ethylene carbonate 5.3
    cyrene 16.84
    2-ethoxyethyl acetate 6.55
    2-ethylhexyl acetate 0.68
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 4.13
    dibutyl ether 1.68
    2,6-dimethyl-4-heptanol 0.43
    DEF 27.39
    dimethyl isosorbide 13.95
    tetrachloroethylene 0.54
    eugenol 5.18
    triacetin 4.27
    span 80 9.03
    1,4-butanediol 26.83
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 1.57
    methyl formate 74.98
    2-methyl-1-butanol 4.67
    n-decane 0.08
    butyronitrile 3.22
    3,7-dimethyl-1-octanol 1.0
    1-chlorooctane 0.33
    1-chlorotetradecane 0.13
    n-nonane 0.06
    undecane 0.06
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 11.17
    tetrahydropyran 10.48
    tert-amyl methyl ether 2.19
    2,5,8-trioxanonane 25.37
    1-hexene 0.09
    2-isopropoxyethanol 32.63
    2,2,2-trifluoroethanol 18.86
    methyl butyrate 6.2

    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