Cinnamtannin A2

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  • Identifiers

    CAS number
    86631-38-1

    Molecular formula
    C60H50O24

    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=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)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 70.55%
    Phenolic 47.85%
    Burnt 29.37%
    Smoky 25.07%
    Spicy 20.98%
    Vanilla 20.42%
    Medicinal 19.69%
    Savory 19.41%
    Balsamic 17.52%
    Bitter 15.37%

     

    Flavor
    Bitter 92.87%
    Bland 27.52%
    Odorless 26.56%
    Sweet-like 23.25%
    Cedarleaf 19.73%
    Parsley 18.4%
    Very strong 18.39%
    Lovage 18.26%
    Nitrile 18.24%
    Rotten 18.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    9.02 (weak base)

    Molecular weight
    1155.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    4482°C

    Flash point

    • 312.45 ˚C est.

  • Synonyms

    • Cinnamtannin A2
    • 86631-38-1
    • (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]-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
    • CHEBI:81227
    • DTXSID201317088
    • (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)-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,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)-3,4-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,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]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
    • RefChem:918662
    • DTXCID101746905
    • Tetrameric proanthocyanidin
    • [4,8':4',8'':4'',8'''-Quater-2H-1-benzopyran]-3,3',3'',3''',5,5',5'',5''',7,7',7'',7'''-dodecol, 2,2',2'',2'''-tetrakis(3,4-dihydroxyphenyl)-3,3',3'',3''',4,4',4'',4'''-octahydro-, (2R,2'R,2''R,2'''R,3R,3'R,3''R,3'''R,4R,4'R,4''S)-
    • Procyanidin tetramer
    • C60H50O24
    • (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]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol
    • Cinnamtannin I
    • Epicatechin tetramer
    • Procyanidin Tetramer EEEE
    • orb1690201
    • SCHEMBL6861829
    • CHEMBL3409094
    • SCHEMBL29683442
    • HY-N9536
    • LDA63138
    • [Epicatechin(4b->8)]3-epicatechin
    • AKOS040758406
    • DA-62331
    • CS-0198420
    • C17625
    • E88997
    • Q23048725
    • (1(2)R,1(3)R,1(4)R,2(2)R,2(3)R,2(4)R,3(2)R,3(3)R,3(4)S,4(2)R,4(3)R)-1(2),2(2),3(2),4(2)-tetrakis(3,4-dihydroxyphenyl)-1(3),1(4),2(3),2(4),3(3),3(4),4(3),4(4)-octahydro-1(2)H,2(2)H,3(2)H,4(2)2H-[1(4),2(8):2(4),3(8):3(4),4(8)-quater-1-benzopyran]-1(3),1(5),1(7),2(3),2(5),2(7),3(3),3(5),3(7),4(3),4(5),4(7)-dodecol
    • (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~R,3~2~R,3~3~R,3~4~S,4~2~R,4~3~R)-1~2~,2~2~,3~2~,4~2~-Tetrakis(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~,4~3~,4~4~-octahydro-1~2~H,2~2~H,3~2~H,4~2~H-[1~4~,2~8~:2~4~,3~8~:3~4~,4~8~-quater-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~,4~3~,4~5~,4~7~-dodecol
    • (2R,2'R,2''R,2'''R,3R,3'R,3''R,3'''R,4R,4'S,4''S)-2,2',2'',2'''-Tetrakis(3,4-dihydroxyphenyl)-3,3',3'',3''',4,4',4'',4'''-octahydro-2H,2'H,2''H,2'''H-4,8':4',8'':4'',8'''-quaterchromene-3,3',3'',3''',5,5',5'',5''',7,7',7'',7'''-dodecol
    • 86631-38-1

  • Applications

    Cinnamtannin A2, CAS 86631-38-1, is a condensed tannin (proanthocyanidin) of natural origin that finds practical applications across several industries: as a natural tanning agent in leather processing; as a polyphenolic crosslinking/stabilizing component in polymer systems and wood adhesives; as a natural colorant and antioxidant additive in coatings and inks; as an antioxidant and stabilizing ingredient in cosmetics/personal care formulations; and as a chelating agent in cleaning formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.38
    methanol 1.71
    isopropanol 0.11
    water 0.02
    ethyl acetate 0.44
    n-propanol 0.38
    acetone 0.27
    n-butanol 0.21
    acetonitrile 0.14
    DMF 20.58
    toluene 0.04
    isobutanol 0.1
    1,4-dioxane 1.99
    methyl acetate 0.55
    THF 4.33
    2-butanone 0.54
    n-pentanol 0.07
    sec-butanol 0.14
    n-hexane 0.0
    ethylene glycol 1.96
    NMP 18.62
    cyclohexane 0.0
    DMSO 9.46
    n-butyl acetate 0.19
    n-octanol 0.15
    chloroform 0.16
    n-propyl acetate 0.16
    acetic acid 3.81
    dichloromethane 0.17
    cyclohexanone 0.55
    propylene glycol 2.9
    isopropyl acetate 0.21
    DMAc 16.59
    2-ethoxyethanol 4.96
    isopentanol 0.08
    n-heptane 0.0
    ethyl formate 0.85
    1,2-dichloroethane 0.12
    n-hexanol 0.05
    2-methoxyethanol 22.77
    isobutyl acetate 0.05
    tetrachloromethane 0.02
    n-pentyl acetate 0.29
    transcutol 9.19
    n-heptanol 0.15
    ethylbenzene 0.01
    MIBK 0.12
    2-propoxyethanol 4.53
    tert-butanol 0.07
    MTBE 0.07
    2-butoxyethanol 3.4
    propionic acid 1.25
    o-xylene 0.03
    formic acid 10.9
    diethyl ether 0.14
    m-xylene 0.03
    p-xylene 0.01
    chlorobenzene 0.03
    dimethyl carbonate 1.91
    n-octane 0.0
    formamide 9.3
    cyclopentanone 1.98
    2-pentanone 0.34
    anisole 0.17
    cyclopentyl methyl ether 0.47
    gamma-butyrolactone 5.4
    1-methoxy-2-propanol 11.64
    pyridine 1.05
    3-pentanone 0.26
    furfural 7.19
    n-dodecane 0.0
    diethylene glycol 6.39
    diisopropyl ether 0.01
    tert-amyl alcohol 0.1
    acetylacetone 0.91
    n-hexadecane 0.0
    acetophenone 0.2
    methyl propionate 1.19
    isopentyl acetate 0.12
    trichloroethylene 0.4
    n-nonanol 0.17
    cyclohexanol 0.1
    benzyl alcohol 0.21
    2-ethylhexanol 0.04
    isooctanol 0.09
    dipropyl ether 0.21
    1,2-dichlorobenzene 0.03
    ethyl lactate 1.13
    propylene carbonate 1.29
    n-methylformamide 7.65
    2-pentanol 0.08
    n-pentane 0.0
    1-propoxy-2-propanol 2.74
    1-methoxy-2-propyl acetate 1.69
    2-(2-methoxypropoxy) propanol 2.82
    mesitylene 0.01
    ε-caprolactone 1.35
    p-cymene 0.02
    epichlorohydrin 3.87
    1,1,1-trichloroethane 0.03
    2-aminoethanol 2.62
    morpholine-4-carbaldehyde 28.15
    sulfolane 12.55
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.56
    n-hexyl acetate 0.33
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.25
    sec-butyl acetate 0.08
    tert-butyl acetate 0.22
    decalin 0.0
    glycerin 17.99
    diglyme 9.38
    acrylic acid 2.71
    isopropyl myristate 0.09
    n-butyric acid 1.15
    acetyl acetate 0.34
    di(2-ethylhexyl) phthalate 0.17
    ethyl propionate 0.31
    nitromethane 7.79
    1,2-diethoxyethane 0.69
    benzonitrile 0.09
    trioctyl phosphate 0.14
    1-bromopropane 0.03
    gamma-valerolactone 18.19
    n-decanol 0.09
    triethyl phosphate 0.24
    4-methyl-2-pentanol 0.03
    propionitrile 0.16
    vinylene carbonate 1.55
    1,1,2-trichlorotrifluoroethane 13.7
    DMS 0.55
    cumene 0.01
    2-octanol 0.08
    2-hexanone 0.1
    octyl acetate 0.19
    limonene 0.02
    1,2-dimethoxyethane 5.64
    ethyl orthosilicate 0.2
    tributyl phosphate 0.13
    diacetone alcohol 1.06
    N,N-dimethylaniline 0.13
    acrylonitrile 0.5
    aniline 0.18
    1,3-propanediol 2.7
    bromobenzene 0.02
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.35
    2-methyl-cyclohexyl acetate 0.12
    tetrabutyl urea 0.28
    diisobutyl methanol 0.03
    2-phenylethanol 0.13
    styrene 0.02
    dioctyl adipate 0.27
    dimethyl sulfate 5.21
    ethyl butyrate 0.31
    methyl lactate 6.21
    butyl lactate 1.22
    diethyl carbonate 0.21
    propanediol butyl ether 3.92
    triethyl orthoformate 0.48
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.87
    morpholine 4.09
    tert-butylamine 0.02
    n-dodecanol 0.05
    dimethoxymethane 8.86
    ethylene carbonate 0.81
    cyrene 3.58
    2-ethoxyethyl acetate 1.23
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.07
    4-methylpyridine 0.42
    dibutyl ether 0.12
    2,6-dimethyl-4-heptanol 0.03
    DEF 1.83
    dimethyl isosorbide 4.32
    tetrachloroethylene 0.19
    eugenol 1.17
    triacetin 1.14
    span 80 2.19
    1,4-butanediol 0.44
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.04
    methyl formate 5.39
    2-methyl-1-butanol 0.12
    n-decane 0.0
    butyronitrile 0.1
    3,7-dimethyl-1-octanol 0.07
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.23
    tetrahydropyran 0.34
    tert-amyl methyl ether 0.12
    2,5,8-trioxanonane 5.57
    1-hexene 0.01
    2-isopropoxyethanol 1.1
    2,2,2-trifluoroethanol 2.01
    methyl butyrate 0.44

    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