Ephedrannin A

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  • Identifiers

    CAS number
    82001-39-6

    Molecular formula
    C30H20O11

    SMILES
    C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)O[C@@]5(C([C@H]4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O

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  • Odor profile

    Fragrance
    Odorless 60.48%
    Phenolic 56.36%
    Burnt 28.58%
    Smoky 24.58%
    Medicinal 24.41%
    Spicy 23.42%
    Vanilla 21.22%
    Bitter 19.62%
    Balsamic 19.57%
    Savory 19.44%

     

    Flavor
    Bitter 96.94%
    Bland 22.3%
    Odorless 21.73%
    Sweet-like 20.74%
    Cedarleaf 19.54%
    Lovage 18.68%
    Very strong 18.64%
    Indole 18.55%
    Parsley 18.52%
    Nitrile 18.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    10.42 (weak base)

    Molecular weight
    556.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3825°C

    Flash point

    • 341.33 ˚C est.

  • Synonyms

    • DTXSID001317656
    • RefChem:921006
    • DTXCID801747461
    • (1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one
    • 82001-39-6
    • Ephedrannin A
    • 8,14-Methano-4H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-4-one, 3,5,11,13,15-pentahydroxy-2,8-bis(4-hydroxyphenyl)-, (8R,14S,15S)-
    • (8R,14S)-3,5,11,13,15-Pentahydroxy-2,8-bis(4-hydroxyphenyl)-4H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalen-4-one
    • 82001-39-6

  • Applications

    Ephedrannin A (CAS 82001-39-6) is a natural polyphenolic compound in the ellagitannin family that is studied primarily as a synthetic scaffold and as a lead compound in pharmaceutical research. In industry, it is evaluated as an intermediate or building block for chemical synthesis and may serve as a potential derivative in pharmaceutical research. Owing to its antioxidant properties and ability to interact with formulation components, it is considered as an antioxidant/stabilizing additive for cosmetics and food processing. In the polymers and coatings sectors, Ephedrannin A can be used as a natural polyphenol additive to improve stability and performance of polymer systems or coatings. In industrial manufacturing, it may also be used as an analytical reference or research ingredient for process testing and optimization, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.67
    methanol 14.9
    isopropanol 3.4
    water 0.03
    ethyl acetate 2.17
    n-propanol 6.53
    acetone 4.51
    n-butanol 2.74
    acetonitrile 0.84
    DMF 70.49
    toluene 0.26
    isobutanol 1.78
    1,4-dioxane 9.32
    methyl acetate 3.59
    THF 22.14
    2-butanone 7.33
    n-pentanol 1.37
    sec-butanol 2.82
    n-hexane 0.01
    ethylene glycol 16.78
    NMP 48.51
    cyclohexane 0.02
    DMSO 77.79
    n-butyl acetate 1.27
    n-octanol 0.88
    chloroform 0.25
    n-propyl acetate 1.37
    acetic acid 18.24
    dichloromethane 0.29
    cyclohexanone 6.3
    propylene glycol 20.19
    isopropyl acetate 1.11
    DMAc 56.03
    2-ethoxyethanol 20.67
    isopentanol 1.02
    n-heptane 0.02
    ethyl formate 3.74
    1,2-dichloroethane 0.35
    n-hexanol 0.72
    2-methoxyethanol 71.35
    isobutyl acetate 0.41
    tetrachloromethane 0.04
    n-pentyl acetate 1.61
    transcutol 18.59
    n-heptanol 0.98
    ethylbenzene 0.08
    MIBK 0.84
    2-propoxyethanol 17.24
    tert-butanol 1.17
    MTBE 0.51
    2-butoxyethanol 8.21
    propionic acid 8.26
    o-xylene 0.14
    formic acid 28.68
    diethyl ether 1.32
    m-xylene 0.11
    p-xylene 0.08
    chlorobenzene 0.1
    dimethyl carbonate 4.49
    n-octane 0.02
    formamide 30.43
    cyclopentanone 13.98
    2-pentanone 3.02
    anisole 0.54
    cyclopentyl methyl ether 1.9
    gamma-butyrolactone 18.54
    1-methoxy-2-propanol 38.2
    pyridine 5.52
    3-pentanone 2.0
    furfural 12.96
    n-dodecane 0.01
    diethylene glycol 24.47
    diisopropyl ether 0.11
    tert-amyl alcohol 1.25
    acetylacetone 4.34
    n-hexadecane 0.02
    acetophenone 1.02
    methyl propionate 4.97
    isopentyl acetate 0.77
    trichloroethylene 0.81
    n-nonanol 0.98
    cyclohexanol 1.21
    benzyl alcohol 1.54
    2-ethylhexanol 0.32
    isooctanol 0.56
    dipropyl ether 0.91
    1,2-dichlorobenzene 0.07
    ethyl lactate 3.88
    propylene carbonate 3.59
    n-methylformamide 30.88
    2-pentanol 1.03
    n-pentane 0.02
    1-propoxy-2-propanol 10.21
    1-methoxy-2-propyl acetate 5.03
    2-(2-methoxypropoxy) propanol 6.39
    mesitylene 0.05
    ε-caprolactone 7.43
    p-cymene 0.07
    epichlorohydrin 10.5
    1,1,1-trichloroethane 0.08
    2-aminoethanol 19.7
    morpholine-4-carbaldehyde 47.7
    sulfolane 33.77
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.75
    n-hexyl acetate 1.58
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 9.47
    sec-butyl acetate 0.59
    tert-butyl acetate 0.91
    decalin 0.01
    glycerin 57.88
    diglyme 14.48
    acrylic acid 12.28
    isopropyl myristate 0.52
    n-butyric acid 5.62
    acetyl acetate 1.02
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 1.26
    nitromethane 23.06
    1,2-diethoxyethane 2.63
    benzonitrile 0.55
    trioctyl phosphate 0.74
    1-bromopropane 0.18
    gamma-valerolactone 53.84
    n-decanol 0.65
    triethyl phosphate 0.6
    4-methyl-2-pentanol 0.32
    propionitrile 1.29
    vinylene carbonate 3.75
    1,1,2-trichlorotrifluoroethane 23.41
    DMS 1.92
    cumene 0.04
    2-octanol 0.54
    2-hexanone 1.5
    octyl acetate 1.0
    limonene 0.12
    1,2-dimethoxyethane 15.57
    ethyl orthosilicate 0.51
    tributyl phosphate 0.66
    diacetone alcohol 5.51
    N,N-dimethylaniline 0.38
    acrylonitrile 2.93
    aniline 1.13
    1,3-propanediol 21.06
    bromobenzene 0.05
    dibromomethane 0.13
    1,1,2,2-tetrachloroethane 0.8
    2-methyl-cyclohexyl acetate 0.67
    tetrabutyl urea 1.52
    diisobutyl methanol 0.19
    2-phenylethanol 1.08
    styrene 0.09
    dioctyl adipate 1.2
    dimethyl sulfate 8.43
    ethyl butyrate 1.06
    methyl lactate 17.37
    butyl lactate 3.76
    diethyl carbonate 0.62
    propanediol butyl ether 9.86
    triethyl orthoformate 1.19
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.93
    morpholine 19.79
    tert-butylamine 0.23
    n-dodecanol 0.41
    dimethoxymethane 23.5
    ethylene carbonate 2.72
    cyrene 9.04
    2-ethoxyethyl acetate 4.24
    2-ethylhexyl acetate 0.54
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 2.33
    dibutyl ether 0.6
    2,6-dimethyl-4-heptanol 0.19
    DEF 7.48
    dimethyl isosorbide 7.91
    tetrachloroethylene 0.52
    eugenol 2.74
    triacetin 2.91
    span 80 5.74
    1,4-butanediol 5.36
    1,1-dichloroethane 0.16
    2-methyl-1-pentanol 0.61
    methyl formate 17.87
    2-methyl-1-butanol 1.36
    n-decane 0.03
    butyronitrile 0.84
    3,7-dimethyl-1-octanol 0.44
    1-chlorooctane 0.13
    1-chlorotetradecane 0.05
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 2.79
    tetrahydropyran 3.08
    tert-amyl methyl ether 0.64
    2,5,8-trioxanonane 10.1
    1-hexene 0.07
    2-isopropoxyethanol 6.79
    2,2,2-trifluoroethanol 5.08
    methyl butyrate 2.01

    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