Theaflavin 3-gallate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    30462-34-1

    Molecular formula
    C36H28O16

    SMILES
    C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 75.73%
    Phenolic 41.49%
    Burnt 25.46%
    Smoky 19.2%
    Spicy 18.12%
    Savory 18.1%
    Balsamic 18.0%
    Vanilla 16.96%
    Bitter 15.77%
    Medicinal 15.48%

     

    Flavor
    Bitter 95.03%
    Odorless 29.9%
    Bland 28.99%
    Sweet-like 22.64%
    Cedarleaf 19.93%
    Parsley 18.82%
    Lovage 18.78%
    Nitrile 18.63%
    Very strong 18.33%
    Eugenol 18.28%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    11.82 (strong base)

    Molecular weight
    716.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6124°C

    Flash point

    • 349.55 ˚C est.

  • Synonyms

    • Theaflavin monogallate A
    • S6469PF6TK
    • RefChem:1099778
    • DTXCID30107031
    • ((2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-6-oxo-1-((2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo(7)annulen-8-yl)-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate
    • 30462-34-1
    • DTXSID90184540
    • Theaflavin 3-gallate
    • THEAFLAVINE-3-GALLATE
    • Benzoic acid, 3,4,5-trihydroxy-, 2-(1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))-
    • Benzoic acid, 3,4,5-trihydroxy-, 2-[1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2alpha(2R*,3R*),3alpha]]-
    • Spectrum_000318
    • SpecPlus_000279
    • Spectrum2_000162
    • Spectrum3_000252
    • Spectrum4_001542
    • Spectrum5_000104
    • UNII-S6469PF6TK
    • BSPBio_001664
    • KBioGR_002004
    • KBioSS_000798
    • DivK1c_006375
    • (-)-Theaflavin monogallate A
    • SPBio_000023
    • orb1304587
    • CHEMBL3039319
    • GTPL12465
    • HY-N0245R
    • KBio1_001319
    • KBio2_000798
    • KBio2_003366
    • KBio2_005934
    • KBio3_001164
    • Theaflavin-3-gallate (Standard)
    • HY-N0245
    • CCG-38375
    • FT65528
    • SDCCGMLS-0066974.P001
    • NCGC00179102-01
    • AC-34091
    • AS-79323
    • CS-0008276
    • SR-05000002777
    • SR-05000002777-1
    • [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-8-yl]chroman-3-yl] 3,4,5-trihydroxybenzoate
    • [(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
    • Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
    • Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3alpha,5,7-trihydroxy-2alpha-chromanyl)-5H-benzocyclohepten-5-one
    • InChI=1/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/
    • 30462-34-1

  • Applications

    Theaflavin 3-gallate (CAS 30462-34-1) is primarily considered for its natural antioxidant activity and is often evaluated as a stabilizing ingredient in cosmetic and personal care formulations to help protect oils, pigments and other ingredients from oxidative degradation. It is also explored as an antioxidant additive in food processing and beverage applications to extend shelf life and preserve quality, with potential use as a nutraceutical ingredient in dietary supplement formulations due to its polyphenolic character. In industrial materials, it can serve as a stabilizer/antioxidant additive in polymers, coatings and printing inks to improve aging resistance and color retention. Additionally, it may be investigated as a component in specialty colorant formulations where regulatory limits permit its use. Application is subject to local regulations and formulation specifications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.79
    methanol 5.64
    isopropanol 0.78
    water 0.03
    ethyl acetate 0.79
    n-propanol 2.13
    acetone 1.68
    n-butanol 0.98
    acetonitrile 0.34
    DMF 52.69
    toluene 0.05
    isobutanol 0.46
    1,4-dioxane 7.06
    methyl acetate 1.27
    THF 14.44
    2-butanone 2.17
    n-pentanol 0.26
    sec-butanol 0.71
    n-hexane 0.0
    ethylene glycol 8.46
    NMP 29.78
    cyclohexane 0.0
    DMSO 56.53
    n-butyl acetate 0.26
    n-octanol 0.35
    chloroform 0.15
    n-propyl acetate 0.36
    acetic acid 12.0
    dichloromethane 0.19
    cyclohexanone 1.62
    propylene glycol 10.82
    isopropyl acetate 0.33
    DMAc 35.4
    2-ethoxyethanol 16.9
    isopentanol 0.29
    n-heptane 0.0
    ethyl formate 2.08
    1,2-dichloroethane 0.17
    n-hexanol 0.11
    2-methoxyethanol 69.72
    isobutyl acetate 0.08
    tetrachloromethane 0.02
    n-pentyl acetate 0.47
    transcutol 12.33
    n-heptanol 0.32
    ethylbenzene 0.01
    MIBK 0.2
    2-propoxyethanol 8.27
    tert-butanol 0.32
    MTBE 0.18
    2-butoxyethanol 5.04
    propionic acid 2.95
    o-xylene 0.03
    formic acid 22.58
    diethyl ether 0.36
    m-xylene 0.02
    p-xylene 0.01
    chlorobenzene 0.03
    dimethyl carbonate 2.21
    n-octane 0.0
    formamide 22.14
    cyclopentanone 6.25
    2-pentanone 0.94
    anisole 0.21
    cyclopentyl methyl ether 0.66
    gamma-butyrolactone 10.85
    1-methoxy-2-propanol 25.47
    pyridine 2.27
    3-pentanone 0.51
    furfural 9.19
    n-dodecane 0.0
    diethylene glycol 12.13
    diisopropyl ether 0.02
    tert-amyl alcohol 0.35
    acetylacetone 2.0
    n-hexadecane 0.0
    acetophenone 0.28
    methyl propionate 1.75
    isopentyl acetate 0.14
    trichloroethylene 0.45
    n-nonanol 0.37
    cyclohexanol 0.27
    benzyl alcohol 0.44
    2-ethylhexanol 0.06
    isooctanol 0.16
    dipropyl ether 0.26
    1,2-dichlorobenzene 0.02
    ethyl lactate 1.4
    propylene carbonate 1.78
    n-methylformamide 20.31
    2-pentanol 0.23
    n-pentane 0.0
    1-propoxy-2-propanol 3.75
    1-methoxy-2-propyl acetate 1.6
    2-(2-methoxypropoxy) propanol 3.21
    mesitylene 0.01
    ε-caprolactone 2.82
    p-cymene 0.01
    epichlorohydrin 7.29
    1,1,1-trichloroethane 0.03
    2-aminoethanol 11.26
    morpholine-4-carbaldehyde 43.7
    sulfolane 20.69
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.56
    n-hexyl acetate 0.56
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.88
    sec-butyl acetate 0.13
    tert-butyl acetate 0.31
    decalin 0.0
    glycerin 39.71
    diglyme 12.02
    acrylic acid 5.34
    isopropyl myristate 0.13
    n-butyric acid 2.56
    acetyl acetate 0.45
    di(2-ethylhexyl) phthalate 0.22
    ethyl propionate 0.43
    nitromethane 18.76
    1,2-diethoxyethane 1.16
    benzonitrile 0.13
    trioctyl phosphate 0.21
    1-bromopropane 0.05
    gamma-valerolactone 43.47
    n-decanol 0.21
    triethyl phosphate 0.2
    4-methyl-2-pentanol 0.07
    propionitrile 0.38
    vinylene carbonate 1.83
    1,1,2-trichlorotrifluoroethane 16.48
    DMS 0.55
    cumene 0.01
    2-octanol 0.16
    2-hexanone 0.3
    octyl acetate 0.31
    limonene 0.02
    1,2-dimethoxyethane 14.43
    ethyl orthosilicate 0.18
    tributyl phosphate 0.18
    diacetone alcohol 2.05
    N,N-dimethylaniline 0.13
    acrylonitrile 0.95
    aniline 0.29
    1,3-propanediol 12.76
    bromobenzene 0.01
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.39
    2-methyl-cyclohexyl acetate 0.13
    tetrabutyl urea 0.48
    diisobutyl methanol 0.03
    2-phenylethanol 0.2
    styrene 0.02
    dioctyl adipate 0.39
    dimethyl sulfate 5.25
    ethyl butyrate 0.35
    methyl lactate 7.22
    butyl lactate 1.28
    diethyl carbonate 0.21
    propanediol butyl ether 5.74
    triethyl orthoformate 0.45
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.73
    morpholine 14.34
    tert-butylamine 0.06
    n-dodecanol 0.11
    dimethoxymethane 17.04
    ethylene carbonate 1.2
    cyrene 4.14
    2-ethoxyethyl acetate 1.72
    2-ethylhexyl acetate 0.09
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.71
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.03
    DEF 3.23
    dimethyl isosorbide 3.53
    tetrachloroethylene 0.22
    eugenol 1.16
    triacetin 1.16
    span 80 2.78
    1,4-butanediol 1.92
    1,1-dichloroethane 0.06
    2-methyl-1-pentanol 0.11
    methyl formate 12.28
    2-methyl-1-butanol 0.41
    n-decane 0.01
    butyronitrile 0.27
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.04
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.82
    tetrahydropyran 1.08
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 6.79
    1-hexene 0.01
    2-isopropoxyethanol 3.39
    2,2,2-trifluoroethanol 3.45
    methyl butyrate 0.74

    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