Cinnamtannin A3

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  • Identifiers

    CAS number
    86631-39-2

    Molecular formula
    C75H62O30

    SMILES
    C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=CC(=CC(=C91)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.67%
    Phenolic 47.3%
    Burnt 29.25%
    Smoky 24.84%
    Spicy 20.82%
    Vanilla 20.08%
    Medicinal 19.49%
    Savory 19.31%
    Balsamic 17.43%
    Bitter 15.26%

     

    Flavor
    Bitter 93.04%
    Bland 27.61%
    Odorless 26.57%
    Sweet-like 23.15%
    Cedarleaf 19.64%
    Parsley 18.3%
    Very strong 18.29%
    Nitrile 18.16%
    Lovage 18.16%
    Rotten 18.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    9.3 (weak base)

    Molecular weight
    1443.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    3917°C

    Flash point

    • 281.8 ˚C est.

  • Synonyms

    • Cinnamtannin A3
    • 86631-39-2
    • Cinnamtannin II
    • DTXSID70904147
    • [Epicatechin(4b->8)]4-epicatechin
    • (Epicatechin(4b->8))4-epicatechin
    • RefChem:126265
    • DTXCID601332032
    • (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
    • (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
    • (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl)-4-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-((2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
    • (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
    • CHEMBL592373
    • [4,8':4',8'':4'',8''':4''',8''''-Quinque-2H-1-benzopyran]-3,3',3'',3''',3'''',5,5',5'',5''',5'''',7,7',7'',7''',7''''-pentadecol, 2,2',2'',2''',2''''-pentakis(3,4-dihydroxyphenyl)-3,3',3'',3''',3'''',4,4',4'',4''',4''''-decahydro-, (2R,2'R,2''R,2'''R,2''''R,3R,3'R,3''R,3'''R,3''''R,4R,4'R,4''R,4'''S)-
    • ProcyanidinA3
    • Pentameric proanthocyanidin
    • SCHEMBL6862310
    • SCHEMBL30538702
    • CHEBI:81228
    • BDBM50310256
    • [Epicatechin-(4beta->8)]4-epicatechin
    • C17626
    • Q23048736
    • (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-3,5,7-trihydroxy-chroman-8-yl]-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol
    • 4,8':4',8'':4'',8''':4''',8''''-Quinque-2H-1-benzopyran]-3,3',3'',3''',3'''',5,5',5'',5''',5'''',7,7',7'',7''',7''''-pentadecol, 2,2',2'',2''',2''''-pentakis(3,4-dihydroxyphenyl)-3,3',3'',3''',3'''',4,4',4'',4''',4''''-decahydro-, (2R,2'R,2''R,2'''R,2''''R,3R,3'R,3''R,3'''R,3''''R,4R,4'S,4''S,4'''S)-
    • epicatechin-(4beta-8)-epicatechin-(4beta-8)-epicatechin-(4beta-8)-epicatechin-(4beta-8)-epicatechin
    • 86631-39-2

  • Applications

    Cinnamtannin A3 (CAS number: 86631-39-2) is a condensed tannin polyphenol with natural antioxidant activity. In cosmetics and personal care, it is evaluated as a natural antioxidant and astringent ingredient, potentially improving formulation stability and sensory properties. In food processing, it is studied as a natural polyphenol antioxidant and color/stability aid for shelf life. In polymers/plastics, it can act as a natural antioxidant/stabilizer or a crosslinking modifier in certain polymer systems. In coatings and inks, it may serve as a natural colorant and antioxidant, contributing to the durability of coatings. In adhesives, it can participate in crosslinking reactions and influence adhesion performance. Applications are formulation- and regulation-dependent and often limited to research contexts or subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.4
    methanol 1.75
    isopropanol 0.13
    water 0.02
    ethyl acetate 0.52
    n-propanol 0.4
    acetone 0.29
    n-butanol 0.23
    acetonitrile 0.15
    DMF 22.94
    toluene 0.05
    isobutanol 0.11
    1,4-dioxane 2.2
    methyl acetate 0.66
    THF 4.85
    2-butanone 0.59
    n-pentanol 0.07
    sec-butanol 0.16
    n-hexane 0.0
    ethylene glycol 2.03
    NMP 21.27
    cyclohexane 0.0
    DMSO 10.03
    n-butyl acetate 0.23
    n-octanol 0.17
    chloroform 0.21
    n-propyl acetate 0.19
    acetic acid 4.04
    dichloromethane 0.22
    cyclohexanone 0.59
    propylene glycol 2.98
    isopropyl acetate 0.25
    DMAc 18.53
    2-ethoxyethanol 5.11
    isopentanol 0.09
    n-heptane 0.0
    ethyl formate 0.93
    1,2-dichloroethane 0.15
    n-hexanol 0.05
    2-methoxyethanol 22.87
    isobutyl acetate 0.05
    tetrachloromethane 0.02
    n-pentyl acetate 0.34
    transcutol 10.59
    n-heptanol 0.16
    ethylbenzene 0.01
    MIBK 0.13
    2-propoxyethanol 4.99
    tert-butanol 0.08
    MTBE 0.09
    2-butoxyethanol 3.72
    propionic acid 1.4
    o-xylene 0.03
    formic acid 11.32
    diethyl ether 0.16
    m-xylene 0.03
    p-xylene 0.01
    chlorobenzene 0.03
    dimethyl carbonate 2.36
    n-octane 0.0
    formamide 9.95
    cyclopentanone 2.2
    2-pentanone 0.37
    anisole 0.2
    cyclopentyl methyl ether 0.57
    gamma-butyrolactone 6.33
    1-methoxy-2-propanol 12.5
    pyridine 1.2
    3-pentanone 0.3
    furfural 8.42
    n-dodecane 0.0
    diethylene glycol 6.83
    diisopropyl ether 0.02
    tert-amyl alcohol 0.12
    acetylacetone 1.05
    n-hexadecane 0.0
    acetophenone 0.24
    methyl propionate 1.4
    isopentyl acetate 0.14
    trichloroethylene 0.51
    n-nonanol 0.19
    cyclohexanol 0.11
    benzyl alcohol 0.23
    2-ethylhexanol 0.04
    isooctanol 0.1
    dipropyl ether 0.26
    1,2-dichlorobenzene 0.04
    ethyl lactate 1.3
    propylene carbonate 1.57
    n-methylformamide 8.37
    2-pentanol 0.09
    n-pentane 0.0
    1-propoxy-2-propanol 3.14
    1-methoxy-2-propyl acetate 2.07
    2-(2-methoxypropoxy) propanol 3.21
    mesitylene 0.01
    ε-caprolactone 1.51
    p-cymene 0.02
    epichlorohydrin 4.53
    1,1,1-trichloroethane 0.04
    2-aminoethanol 2.74
    morpholine-4-carbaldehyde 32.21
    sulfolane 14.78
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.66
    n-hexyl acetate 0.39
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.75
    sec-butyl acetate 0.09
    tert-butyl acetate 0.27
    decalin 0.0
    glycerin 19.02
    diglyme 10.76
    acrylic acid 3.04
    isopropyl myristate 0.1
    n-butyric acid 1.25
    acetyl acetate 0.42
    di(2-ethylhexyl) phthalate 0.19
    ethyl propionate 0.37
    nitromethane 9.01
    1,2-diethoxyethane 0.8
    benzonitrile 0.1
    trioctyl phosphate 0.16
    1-bromopropane 0.04
    gamma-valerolactone 19.67
    n-decanol 0.1
    triethyl phosphate 0.3
    4-methyl-2-pentanol 0.04
    propionitrile 0.18
    vinylene carbonate 1.89
    1,1,2-trichlorotrifluoroethane 15.38
    DMS 0.7
    cumene 0.01
    2-octanol 0.09
    2-hexanone 0.11
    octyl acetate 0.22
    limonene 0.03
    1,2-dimethoxyethane 6.16
    ethyl orthosilicate 0.25
    tributyl phosphate 0.15
    diacetone alcohol 1.22
    N,N-dimethylaniline 0.16
    acrylonitrile 0.58
    aniline 0.2
    1,3-propanediol 2.75
    bromobenzene 0.02
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.44
    2-methyl-cyclohexyl acetate 0.14
    tetrabutyl urea 0.32
    diisobutyl methanol 0.03
    2-phenylethanol 0.16
    styrene 0.02
    dioctyl adipate 0.31
    dimethyl sulfate 6.68
    ethyl butyrate 0.38
    methyl lactate 7.2
    butyl lactate 1.42
    diethyl carbonate 0.26
    propanediol butyl ether 4.39
    triethyl orthoformate 0.6
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 1.07
    morpholine 4.45
    tert-butylamine 0.02
    n-dodecanol 0.06
    dimethoxymethane 10.05
    ethylene carbonate 0.97
    cyrene 4.14
    2-ethoxyethyl acetate 1.45
    2-ethylhexyl acetate 0.1
    1,2,4-trichlorobenzene 0.09
    4-methylpyridine 0.48
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.03
    DEF 2.08
    dimethyl isosorbide 5.18
    tetrachloroethylene 0.23
    eugenol 1.35
    triacetin 1.41
    span 80 2.56
    1,4-butanediol 0.45
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 0.04
    methyl formate 5.91
    2-methyl-1-butanol 0.13
    n-decane 0.01
    butyronitrile 0.11
    3,7-dimethyl-1-octanol 0.08
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.26
    tetrahydropyran 0.38
    tert-amyl methyl ether 0.15
    2,5,8-trioxanonane 6.25
    1-hexene 0.01
    2-isopropoxyethanol 1.21
    2,2,2-trifluoroethanol 2.28
    methyl butyrate 0.5

    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