Cinnamtannin D1

Overview IFRA Request a quote

  • Identifiers

    CAS number
    97233-06-2

    Molecular formula
    C45H36O18

    SMILES
    C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.32%
    Phenolic 48.36%
    Burnt 28.54%
    Smoky 25.1%
    Vanilla 21.76%
    Spicy 21.56%
    Medicinal 19.37%
    Savory 19.13%
    Balsamic 18.25%
    Bitter 15.15%

     

    Flavor
    Bitter 93.3%
    Bland 27.51%
    Odorless 24.64%
    Sweet-like 23.17%
    Cedarleaf 19.69%
    Parsley 18.51%
    Lovage 18.34%
    Very strong 18.29%
    Eugenol 18.24%
    Indole 18.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    9.37 (weak base)

    Molecular weight
    864.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6281°C

    Melting point expt.

    • 300 °C

    Flash point

    • 324.17 ˚C est.

  • Synonyms

    • Cinnamtannin D1
    • (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl)-4,12,14-trioxapentacyclo(11.7.1.0^(2,11).0^(3,8).0^(15,20))henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
    • (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
    • RefChem:1081889
    • (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
    • Cinnamtannin D-1
    • 97233-06-2
    • C45H36O18
    • CHEMBL1213876
    • SCHEMBL20789227
    • CHEBI:69305
    • DTXSID901098102
    • C17632
    • Epicatechin(2b->7,4b->8)epicatechin(4b->8)catechin
    • Q27137646
    • (2R,3R,4S,,8S,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol
    • (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol
    • 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, (2R,3R,4S,,8S,14R,15R)-
    • 97233-06-2

  • Applications

    Cinnamtannin D1 (CAS 97233-06-2) is a condensed tannin-derived proanthocyanidin that is being explored for several real-world applications, including use as an antioxidant and color-stabilizing additive in cosmetics and personal care; evaluated as a natural polymer and coating stabilizer and colorant to improve stability and appearance in coatings and inks; potentially employed as a tannin-based tanning agent or adhesive additive in leather processing and related adhesive systems; investigated as a pharmaceutical research intermediate or reagent in natural product chemistry; and considered as a natural dye or colorant component for coatings and printing formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.17
    methanol 6.57
    isopropanol 0.33
    water 0.06
    ethyl acetate 1.09
    n-propanol 1.06
    acetone 0.69
    n-butanol 0.6
    acetonitrile 0.32
    DMF 47.73
    toluene 0.08
    isobutanol 0.28
    1,4-dioxane 4.49
    methyl acetate 1.41
    THF 7.64
    2-butanone 1.24
    n-pentanol 0.2
    sec-butanol 0.38
    n-hexane 0.0
    ethylene glycol 7.17
    NMP 36.84
    cyclohexane 0.0
    DMSO 20.5
    n-butyl acetate 0.47
    n-octanol 0.33
    chloroform 0.29
    n-propyl acetate 0.46
    acetic acid 11.74
    dichloromethane 0.35
    cyclohexanone 1.31
    propylene glycol 9.18
    isopropyl acetate 0.48
    DMAc 35.46
    2-ethoxyethanol 12.71
    isopentanol 0.22
    n-heptane 0.01
    ethyl formate 2.36
    1,2-dichloroethane 0.24
    n-hexanol 0.14
    2-methoxyethanol 54.56
    isobutyl acetate 0.13
    tetrachloromethane 0.03
    n-pentyl acetate 0.71
    transcutol 16.43
    n-heptanol 0.37
    ethylbenzene 0.02
    MIBK 0.25
    2-propoxyethanol 10.03
    tert-butanol 0.18
    MTBE 0.15
    2-butoxyethanol 6.68
    propionic acid 3.5
    o-xylene 0.05
    formic acid 32.32
    diethyl ether 0.33
    m-xylene 0.04
    p-xylene 0.02
    chlorobenzene 0.05
    dimethyl carbonate 4.9
    n-octane 0.0
    formamide 25.41
    cyclopentanone 4.11
    2-pentanone 0.79
    anisole 0.32
    cyclopentyl methyl ether 0.89
    gamma-butyrolactone 10.96
    1-methoxy-2-propanol 24.99
    pyridine 2.01
    3-pentanone 0.59
    furfural 12.95
    n-dodecane 0.0
    diethylene glycol 16.9
    diisopropyl ether 0.03
    tert-amyl alcohol 0.24
    acetylacetone 2.24
    n-hexadecane 0.0
    acetophenone 0.44
    methyl propionate 2.7
    isopentyl acetate 0.29
    trichloroethylene 0.78
    n-nonanol 0.36
    cyclohexanol 0.24
    benzyl alcohol 0.52
    2-ethylhexanol 0.09
    isooctanol 0.2
    dipropyl ether 0.4
    1,2-dichlorobenzene 0.06
    ethyl lactate 2.71
    propylene carbonate 3.02
    n-methylformamide 20.18
    2-pentanol 0.2
    n-pentane 0.0
    1-propoxy-2-propanol 5.57
    1-methoxy-2-propyl acetate 3.48
    2-(2-methoxypropoxy) propanol 4.86
    mesitylene 0.02
    ε-caprolactone 3.08
    p-cymene 0.03
    epichlorohydrin 6.82
    1,1,1-trichloroethane 0.05
    2-aminoethanol 8.09
    morpholine-4-carbaldehyde 52.67
    sulfolane 20.48
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.11
    n-hexyl acetate 0.72
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 7.72
    sec-butyl acetate 0.2
    tert-butyl acetate 0.47
    decalin 0.0
    glycerin 46.76
    diglyme 16.56
    acrylic acid 7.46
    isopropyl myristate 0.19
    n-butyric acid 3.05
    acetyl acetate 0.82
    di(2-ethylhexyl) phthalate 0.4
    ethyl propionate 0.69
    nitromethane 19.96
    1,2-diethoxyethane 1.43
    benzonitrile 0.2
    trioctyl phosphate 0.33
    1-bromopropane 0.06
    gamma-valerolactone 35.34
    n-decanol 0.21
    triethyl phosphate 0.47
    4-methyl-2-pentanol 0.08
    propionitrile 0.38
    vinylene carbonate 3.76
    1,1,2-trichlorotrifluoroethane 24.98
    DMS 1.29
    cumene 0.01
    2-octanol 0.18
    2-hexanone 0.25
    octyl acetate 0.42
    limonene 0.04
    1,2-dimethoxyethane 11.41
    ethyl orthosilicate 0.4
    tributyl phosphate 0.3
    diacetone alcohol 2.35
    N,N-dimethylaniline 0.25
    acrylonitrile 1.17
    aniline 0.36
    1,3-propanediol 8.32
    bromobenzene 0.03
    dibromomethane 0.09
    1,1,2,2-tetrachloroethane 0.66
    2-methyl-cyclohexyl acetate 0.27
    tetrabutyl urea 0.63
    diisobutyl methanol 0.06
    2-phenylethanol 0.33
    styrene 0.03
    dioctyl adipate 0.6
    dimethyl sulfate 10.78
    ethyl butyrate 0.66
    methyl lactate 15.18
    butyl lactate 2.59
    diethyl carbonate 0.46
    propanediol butyl ether 7.68
    triethyl orthoformate 0.89
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.62
    morpholine 8.22
    tert-butylamine 0.04
    n-dodecanol 0.12
    dimethoxymethane 20.67
    ethylene carbonate 2.17
    cyrene 7.11
    2-ethoxyethyl acetate 2.74
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.14
    4-methylpyridine 0.79
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.06
    DEF 4.07
    dimethyl isosorbide 7.1
    tetrachloroethylene 0.44
    eugenol 2.46
    triacetin 2.46
    span 80 4.2
    1,4-butanediol 1.56
    1,1-dichloroethane 0.08
    2-methyl-1-pentanol 0.11
    methyl formate 14.1
    2-methyl-1-butanol 0.32
    n-decane 0.01
    butyronitrile 0.24
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.56
    tetrahydropyran 0.71
    tert-amyl methyl ether 0.25
    2,5,8-trioxanonane 10.08
    1-hexene 0.01
    2-isopropoxyethanol 2.93
    2,2,2-trifluoroethanol 5.27
    methyl butyrate 1.04

    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