Theaflavin

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  • Identifiers

    CAS number
    4670-05-7

    Molecular formula
    C29H24O12

    SMILES
    C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 72.25%
    Phenolic 45.25%
    Burnt 26.86%
    Smoky 21.45%
    Spicy 19.76%
    Savory 18.92%
    Vanilla 18.85%
    Medicinal 17.39%
    Balsamic 16.82%
    Bitter 16.74%

     

    Flavor
    Bitter 94.19%
    Odorless 26.79%
    Bland 26.13%
    Sweet-like 22.74%
    Cedarleaf 20.19%
    Parsley 18.89%
    Lovage 18.86%
    Nitrile 18.72%
    Very strong 18.64%
    Indole 18.56%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    12.97 (strong base)

    Molecular weight
    564.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5507°C

    Flash point

    • 355.3 ˚C est.

  • Synonyms

    • Theaflavine
    • 4670-05-7
    • (-)-Theaflavin
    • DTXSID40196916
    • 1,8-Bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-5H-benzocyclohepten-5-one
    • 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
    • CHEBI:136609
    • 1IA46M0D13
    • 1,8-Bis((2R,3R)-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5H-benzocyclohepten-5-one
    • 5H-Benzocyclohepten-5-one, 1,8-bis(3-alpha,5,7-trihydroxy-2-alpha-chromanyl)-3,4,6-trihydroxy-
    • Theaflavins
    • 3,4,5-trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulen-6-one
    • RefChem:932909
    • DTXCID80119407
    • 3,4,6-trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulen-5-one
    • 3,4,6-trihydroxy-2,8-bis((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo(7)annulen-5-one
    • Theaflavin
    • MFCD03427500
    • 3,4,6-Trihydroxy-1,8-bis((2R,3R)-3,5,7-trihydroxychroman-2-yl)-5H-benzo[7]annulen-5-one
    • Spectrum_000527
    • SpecPlus_000296
    • THEAFLAVINE [MI]
    • Spectrum2_001765
    • Spectrum3_000698
    • Spectrum4_001488
    • Spectrum5_000195
    • SCHEMBL19551
    • SCHEMBL19552
    • BSPBio_002455
    • KBioGR_002095
    • KBioSS_001007
    • SPECTRUM200111
    • DivK1c_006392
    • SPBio_001629
    • Theaflavin, analytical standard
    • SCHEMBL29779739
    • IPMYMEWFZKHGAX-ZKSIBHASSA-
    • KBio1_001336
    • KBio2_001007
    • KBio2_003575
    • KBio2_006143
    • KBio3_001675
    • CCG-38815
    • AKOS016009349
    • EBC-442043
    • SDCCGMLS-0066962.P001
    • NCGC00178645-01
    • AS-77138
    • NS00122617
    • 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-5-one
    • 3,4,5-TRIHYDROXY-1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2-CHROMANYL)-6-BENZO(7)ANNULENONE
    • 3,4,5-Trihydroxy-1,8-bis(2R,3R)(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one
    • 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzo[7]annulen-6-one
    • 3,4,5-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-6H-benzocyclohepten-6-one
    • 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one
    • 3,4,6-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5H-benzo[7]annulen-5-one
    • 5H-BENZOCYCLOHEPTEN-5-ONE, 1,8-BIS((2R,3R)-3,5,7-TRIHYDROXY-2H-1-BENZOPYRAN-2-YL)-3,4,6-TRIHYDROXY
    • InChI=1/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
    • 4670-05-7

  • Applications

    Theaflavin (CAS 4670-05-7) is a natural tea polyphenol that finds potential industrial uses as an antioxidant and natural colorant in food and beverage formulations derived from tea extracts; it is studied for use in cosmetics and personal care as an antioxidant ingredient; it is evaluated for nutraceutical or pharmaceutical contexts as a functional polyphenol; it can be considered as a source of antioxidant support in animal feed and agriculture; it may serve as a natural dye or color stabilizer in coatings, paints, and inks based on tea-derived compounds; and it is explored for polymer stabilization and additive use in plastics, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.42
    methanol 19.18
    isopropanol 1.98
    water 0.04
    ethyl acetate 1.58
    n-propanol 5.13
    acetone 5.17
    n-butanol 2.22
    acetonitrile 0.96
    DMF 78.82
    toluene 0.07
    isobutanol 0.99
    1,4-dioxane 8.9
    methyl acetate 2.51
    THF 25.25
    2-butanone 5.18
    n-pentanol 0.68
    sec-butanol 1.32
    n-hexane 0.0
    ethylene glycol 13.22
    NMP 39.43
    cyclohexane 0.01
    DMSO 134.73
    n-butyl acetate 0.6
    n-octanol 0.56
    chloroform 0.2
    n-propyl acetate 0.73
    acetic acid 23.71
    dichloromethane 0.24
    cyclohexanone 3.89
    propylene glycol 13.95
    isopropyl acetate 0.59
    DMAc 50.9
    2-ethoxyethanol 23.68
    isopentanol 0.61
    n-heptane 0.01
    ethyl formate 4.26
    1,2-dichloroethane 0.28
    n-hexanol 0.27
    2-methoxyethanol 96.83
    isobutyl acetate 0.15
    tetrachloromethane 0.03
    n-pentyl acetate 0.71
    transcutol 12.16
    n-heptanol 0.53
    ethylbenzene 0.02
    MIBK 0.44
    2-propoxyethanol 12.63
    tert-butanol 0.66
    MTBE 0.26
    2-butoxyethanol 6.56
    propionic acid 5.29
    o-xylene 0.04
    formic acid 38.02
    diethyl ether 0.67
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.04
    dimethyl carbonate 2.94
    n-octane 0.0
    formamide 40.79
    cyclopentanone 13.47
    2-pentanone 2.2
    anisole 0.26
    cyclopentyl methyl ether 0.99
    gamma-butyrolactone 18.64
    1-methoxy-2-propanol 32.62
    pyridine 3.63
    3-pentanone 1.09
    furfural 12.85
    n-dodecane 0.0
    diethylene glycol 18.26
    diisopropyl ether 0.04
    tert-amyl alcohol 0.6
    acetylacetone 3.9
    n-hexadecane 0.01
    acetophenone 0.45
    methyl propionate 3.07
    isopentyl acetate 0.31
    trichloroethylene 0.64
    n-nonanol 0.56
    cyclohexanol 0.5
    benzyl alcohol 0.67
    2-ethylhexanol 0.13
    isooctanol 0.26
    dipropyl ether 0.43
    1,2-dichlorobenzene 0.03
    ethyl lactate 2.08
    propylene carbonate 2.96
    n-methylformamide 36.5
    2-pentanol 0.43
    n-pentane 0.01
    1-propoxy-2-propanol 5.32
    1-methoxy-2-propyl acetate 2.48
    2-(2-methoxypropoxy) propanol 3.78
    mesitylene 0.01
    ε-caprolactone 4.68
    p-cymene 0.02
    epichlorohydrin 12.01
    1,1,1-trichloroethane 0.05
    2-aminoethanol 17.46
    morpholine-4-carbaldehyde 48.25
    sulfolane 33.8
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 2.63
    n-hexyl acetate 0.83
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.52
    sec-butyl acetate 0.22
    tert-butyl acetate 0.51
    decalin 0.0
    glycerin 42.86
    diglyme 12.45
    acrylic acid 7.96
    isopropyl myristate 0.22
    n-butyric acid 4.85
    acetyl acetate 0.81
    di(2-ethylhexyl) phthalate 0.34
    ethyl propionate 0.72
    nitromethane 37.19
    1,2-diethoxyethane 1.44
    benzonitrile 0.26
    trioctyl phosphate 0.36
    1-bromopropane 0.09
    gamma-valerolactone 59.42
    n-decanol 0.33
    triethyl phosphate 0.35
    4-methyl-2-pentanol 0.12
    propionitrile 0.92
    vinylene carbonate 2.84
    1,1,2-trichlorotrifluoroethane 20.85
    DMS 0.78
    cumene 0.01
    2-octanol 0.25
    2-hexanone 0.73
    octyl acetate 0.49
    limonene 0.04
    1,2-dimethoxyethane 19.03
    ethyl orthosilicate 0.29
    tributyl phosphate 0.31
    diacetone alcohol 3.2
    N,N-dimethylaniline 0.16
    acrylonitrile 2.22
    aniline 0.43
    1,3-propanediol 23.26
    bromobenzene 0.02
    dibromomethane 0.09
    1,1,2,2-tetrachloroethane 0.51
    2-methyl-cyclohexyl acetate 0.28
    tetrabutyl urea 0.81
    diisobutyl methanol 0.07
    2-phenylethanol 0.39
    styrene 0.03
    dioctyl adipate 0.58
    dimethyl sulfate 6.49
    ethyl butyrate 0.64
    methyl lactate 9.65
    butyl lactate 1.68
    diethyl carbonate 0.38
    propanediol butyl ether 6.21
    triethyl orthoformate 0.71
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.93
    morpholine 20.31
    tert-butylamine 0.11
    n-dodecanol 0.19
    dimethoxymethane 24.02
    ethylene carbonate 1.99
    cyrene 5.35
    2-ethoxyethyl acetate 2.24
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.07
    4-methylpyridine 1.17
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.07
    DEF 5.37
    dimethyl isosorbide 4.8
    tetrachloroethylene 0.35
    eugenol 1.5
    triacetin 1.42
    span 80 3.14
    1,4-butanediol 3.72
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.25
    methyl formate 21.66
    2-methyl-1-butanol 0.77
    n-decane 0.01
    butyronitrile 0.72
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.61
    tetrahydropyran 1.98
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 7.74
    1-hexene 0.02
    2-isopropoxyethanol 4.82
    2,2,2-trifluoroethanol 5.84
    methyl butyrate 1.41

    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