Acutissimin A

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  • Identifiers

    CAS number
    108906-66-7

    Molecular formula
    C56H38O31

    SMILES
    C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]4[C@@H]5[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 75.96%
    Phenolic 41.41%
    Burnt 28.82%
    Smoky 19.43%
    Spicy 17.67%
    Balsamic 17.41%
    Savory 15.83%
    Medicinal 15.52%
    Vanilla 13.92%
    Bitter 13.79%

     

    Flavor
    Bitter 92.68%
    Odorless 28.82%
    Bland 27.78%
    Sweet-like 22.83%
    Cedarleaf 19.72%
    Lovage 19.07%
    Parsley 18.92%
    Nitrile 18.65%
    Eugenol 18.62%
    Rotten 18.43%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    2.83 (strong acid)

    Molecular weight
    1206.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3744°C

    Flash point

    • 306.65 ˚C est.

  • Synonyms

    • Acutissimin A
    • 108906-66-7
    • DTXSID701029476
    • RefChem:915122
    • DTXCID601514727
    • SCHEMBL2154128
    • (1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
    • 108906-66-7

  • Applications

    Acutissimin A (CAS 108906-66-7) is a polyphenolic ellagitannin. In practical terms, its applications are mostly explored in research and development. It may be evaluated as an antioxidant in cosmetic and personal care formulations; it can serve as a stabilizer in coatings, paints, and inks; it is considered a potential intermediate or building block in organic synthesis for natural-product–based derivatives; it is studied as a reference material for polyphenol-derived pharmaceutical research; and it is examined for antioxidant use in food processing systems, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.11
    methanol 4.61
    isopropanol 1.57
    water 0.21
    ethyl acetate 2.44
    n-propanol 2.13
    acetone 4.32
    n-butanol 0.92
    acetonitrile 1.29
    DMF 96.15
    toluene 0.28
    isobutanol 0.68
    1,4-dioxane 12.61
    methyl acetate 5.0
    THF 21.02
    2-butanone 3.82
    n-pentanol 0.46
    sec-butanol 1.2
    n-hexane 0.01
    ethylene glycol 13.34
    NMP 71.17
    cyclohexane 0.02
    DMSO 44.67
    n-butyl acetate 0.94
    n-octanol 0.86
    chloroform 0.61
    n-propyl acetate 1.23
    acetic acid 21.41
    dichloromethane 0.82
    cyclohexanone 2.75
    propylene glycol 13.01
    isopropyl acetate 1.27
    DMAc 69.5
    2-ethoxyethanol 18.81
    isopentanol 0.39
    n-heptane 0.02
    ethyl formate 3.1
    1,2-dichloroethane 0.65
    n-hexanol 0.28
    2-methoxyethanol 55.11
    isobutyl acetate 0.32
    tetrachloromethane 0.08
    n-pentyl acetate 1.63
    transcutol 24.66
    n-heptanol 0.76
    ethylbenzene 0.08
    MIBK 0.55
    2-propoxyethanol 12.41
    tert-butanol 1.05
    MTBE 0.76
    2-butoxyethanol 8.88
    propionic acid 6.76
    o-xylene 0.18
    formic acid 35.49
    diethyl ether 1.03
    m-xylene 0.14
    p-xylene 0.09
    chlorobenzene 0.12
    dimethyl carbonate 10.27
    n-octane 0.02
    formamide 38.5
    cyclopentanone 10.29
    2-pentanone 1.83
    anisole 0.89
    cyclopentyl methyl ether 2.39
    gamma-butyrolactone 23.74
    1-methoxy-2-propanol 32.59
    pyridine 5.19
    3-pentanone 1.48
    furfural 19.07
    n-dodecane 0.02
    diethylene glycol 20.08
    diisopropyl ether 0.14
    tert-amyl alcohol 0.94
    acetylacetone 5.95
    n-hexadecane 0.02
    acetophenone 1.23
    methyl propionate 5.62
    isopentyl acetate 0.5
    trichloroethylene 1.84
    n-nonanol 0.91
    cyclohexanol 0.65
    benzyl alcohol 1.33
    2-ethylhexanol 0.17
    isooctanol 0.43
    dipropyl ether 0.96
    1,2-dichlorobenzene 0.13
    ethyl lactate 3.76
    propylene carbonate 5.24
    n-methylformamide 28.21
    2-pentanol 0.49
    n-pentane 0.01
    1-propoxy-2-propanol 8.18
    1-methoxy-2-propyl acetate 5.36
    2-(2-methoxypropoxy) propanol 7.32
    mesitylene 0.07
    ε-caprolactone 4.97
    p-cymene 0.08
    epichlorohydrin 12.02
    1,1,1-trichloroethane 0.21
    2-aminoethanol 11.36
    morpholine-4-carbaldehyde 87.24
    sulfolane 36.52
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.69
    n-hexyl acetate 1.64
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 10.98
    sec-butyl acetate 0.51
    tert-butyl acetate 1.27
    decalin 0.01
    glycerin 52.6
    diglyme 22.63
    acrylic acid 13.02
    isopropyl myristate 0.48
    n-butyric acid 3.45
    acetyl acetate 1.96
    di(2-ethylhexyl) phthalate 0.7
    ethyl propionate 1.38
    nitromethane 39.76
    1,2-diethoxyethane 3.33
    benzonitrile 0.51
    trioctyl phosphate 0.6
    1-bromopropane 0.18
    gamma-valerolactone 48.26
    n-decanol 0.56
    triethyl phosphate 0.76
    4-methyl-2-pentanol 0.18
    propionitrile 0.94
    vinylene carbonate 5.54
    1,1,2-trichlorotrifluoroethane 30.77
    DMS 3.29
    cumene 0.04
    2-octanol 0.5
    2-hexanone 0.73
    octyl acetate 1.02
    limonene 0.11
    1,2-dimethoxyethane 18.13
    ethyl orthosilicate 0.69
    tributyl phosphate 0.49
    diacetone alcohol 4.99
    N,N-dimethylaniline 0.76
    acrylonitrile 2.72
    aniline 1.14
    1,3-propanediol 11.11
    bromobenzene 0.08
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 1.49
    2-methyl-cyclohexyl acetate 0.51
    tetrabutyl urea 1.34
    diisobutyl methanol 0.12
    2-phenylethanol 0.75
    styrene 0.11
    dioctyl adipate 1.23
    dimethyl sulfate 23.83
    ethyl butyrate 1.04
    methyl lactate 18.4
    butyl lactate 3.56
    diethyl carbonate 0.83
    propanediol butyl ether 12.05
    triethyl orthoformate 1.5
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 2.97
    morpholine 19.46
    tert-butylamine 0.25
    n-dodecanol 0.35
    dimethoxymethane 32.05
    ethylene carbonate 3.37
    cyrene 9.72
    2-ethoxyethyl acetate 5.51
    2-ethylhexyl acetate 0.37
    1,2,4-trichlorobenzene 0.33
    4-methylpyridine 2.35
    dibutyl ether 0.62
    2,6-dimethyl-4-heptanol 0.12
    DEF 6.83
    dimethyl isosorbide 9.02
    tetrachloroethylene 0.9
    eugenol 3.42
    triacetin 5.28
    span 80 6.59
    1,4-butanediol 2.9
    1,1-dichloroethane 0.31
    2-methyl-1-pentanol 0.22
    methyl formate 21.57
    2-methyl-1-butanol 0.49
    n-decane 0.04
    butyronitrile 0.52
    3,7-dimethyl-1-octanol 0.31
    1-chlorooctane 0.15
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.91
    tetrahydropyran 2.25
    tert-amyl methyl ether 0.8
    2,5,8-trioxanonane 14.44
    1-hexene 0.04
    2-isopropoxyethanol 6.41
    2,2,2-trifluoroethanol 11.93
    methyl butyrate 1.76

    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