Emblicanin B

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  • Identifiers

    CAS number
    180465-45-6

    Molecular formula
    C34H20O22

    SMILES
    C1[C@@H]2[C@H](C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 74.51%
    Phenolic 38.37%
    Burnt 31.58%
    Smoky 16.67%
    Balsamic 16.01%
    Savory 15.52%
    Spicy 14.88%
    Medicinal 14.38%
    Bitter 14.21%
    Dry 13.88%

     

    Flavor
    Bitter 88.92%
    Odorless 29.28%
    Bland 24.66%
    Sweet-like 22.42%
    Cedarleaf 19.8%
    Eugenol 19.76%
    Lovage 19.69%
    Parsley 19.48%
    Rotten 19.26%
    Nitrile 19.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.26 (weak acid)

    Molecular weight
    780.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5776°C

    Flash point

    • 395.07 ˚C est.

  • Synonyms

    • Emblicanin B
    • 91J5AHD9BM
    • 180465-45-6
    • D-Erythro-hex-2-enonic acid, delta-lactone, cyclic 2,3:4,6-bis((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)
    • (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone
    • DTXSID801317943
    • (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone
    • RefChem:136589
    • DTXCID701747737
    • 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.0^(2,19).0^(5,10).0^(11,16).0^(26,31).0^(32,37))nonatriaconta-2(19),5,7,9,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone
    • D- Erythro-hex-2-enonic acid
    • UNII-91J5AHD9BM
    • SCHEMBL29728820
    • CHEBI:176702
    • Q27271405
    • D-ERYTHRO-HEX-2-ENONIC ACID, .DELTA.-LACTONE, CYCLIC 2,3:4,6-BIS((1S)-4,4',5,5',6,6'-HEXAHYDROXY(1,1'-BIPHENYL)-2,2'-DICARBOXYLATE)
    • 180465-45-6

  • Applications

    Emblicanin B is a polyphenolic ellagitannin isolated from Emblica officinalis (amla). In industrial contexts, it is typically studied as a natural antioxidant and radical scavenger, with potential use as a stabilizing additive in cosmetics and personal care formulations, and as a functional ingredient in food-related formulations and packaging. It may also be explored as an intermediate or active component in the formulation of polyphenol-based coatings, inks, and polymer systems, where its antioxidant and metal-chelating properties can contribute to product durability. In pharmaceutical research and development, Emblicanin B is often evaluated as a reference polyphenol or bioactive candidate in preclinical studies, while any practical use remains subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.89
    methanol 0.87
    isopropanol 0.64
    water 0.08
    ethyl acetate 0.5
    n-propanol 0.7
    acetone 0.98
    n-butanol 0.29
    acetonitrile 0.28
    DMF 20.0
    toluene 0.16
    isobutanol 0.28
    1,4-dioxane 4.58
    methyl acetate 1.29
    THF 8.4
    2-butanone 1.15
    n-pentanol 0.18
    sec-butanol 0.5
    n-hexane 0.01
    ethylene glycol 3.68
    NMP 21.34
    cyclohexane 0.02
    DMSO 12.73
    n-butyl acetate 0.3
    n-octanol 0.42
    chloroform 0.15
    n-propyl acetate 0.32
    acetic acid 3.02
    dichloromethane 0.18
    cyclohexanone 0.85
    propylene glycol 3.39
    isopropyl acetate 0.34
    DMAc 19.46
    2-ethoxyethanol 4.47
    isopentanol 0.14
    n-heptane 0.02
    ethyl formate 0.48
    1,2-dichloroethane 0.16
    n-hexanol 0.13
    2-methoxyethanol 10.93
    isobutyl acetate 0.1
    tetrachloromethane 0.03
    n-pentyl acetate 0.59
    transcutol 8.08
    n-heptanol 0.35
    ethylbenzene 0.05
    MIBK 0.16
    2-propoxyethanol 3.6
    tert-butanol 0.49
    MTBE 0.4
    2-butoxyethanol 3.08
    propionic acid 1.74
    o-xylene 0.12
    formic acid 5.01
    diethyl ether 0.43
    m-xylene 0.08
    p-xylene 0.05
    chlorobenzene 0.04
    dimethyl carbonate 2.12
    n-octane 0.02
    formamide 7.08
    cyclopentanone 3.04
    2-pentanone 0.47
    anisole 0.31
    cyclopentyl methyl ether 1.22
    gamma-butyrolactone 5.87
    1-methoxy-2-propanol 7.18
    pyridine 2.11
    3-pentanone 0.47
    furfural 3.79
    n-dodecane 0.01
    diethylene glycol 5.19
    diisopropyl ether 0.08
    tert-amyl alcohol 0.44
    acetylacetone 0.98
    n-hexadecane 0.02
    acetophenone 0.38
    methyl propionate 1.36
    isopentyl acetate 0.17
    trichloroethylene 0.39
    n-nonanol 0.45
    cyclohexanol 0.35
    benzyl alcohol 0.45
    2-ethylhexanol 0.08
    isooctanol 0.21
    dipropyl ether 0.45
    1,2-dichlorobenzene 0.04
    ethyl lactate 0.98
    propylene carbonate 0.99
    n-methylformamide 5.19
    2-pentanol 0.2
    n-pentane 0.01
    1-propoxy-2-propanol 2.93
    1-methoxy-2-propyl acetate 1.36
    2-(2-methoxypropoxy) propanol 2.47
    mesitylene 0.04
    ε-caprolactone 1.42
    p-cymene 0.05
    epichlorohydrin 2.9
    1,1,1-trichloroethane 0.05
    2-aminoethanol 3.17
    morpholine-4-carbaldehyde 23.24
    sulfolane 9.38
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.77
    n-hexyl acetate 0.6
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.84
    sec-butyl acetate 0.16
    tert-butyl acetate 0.37
    decalin 0.01
    glycerin 12.12
    diglyme 7.52
    acrylic acid 3.05
    isopropyl myristate 0.2
    n-butyric acid 0.71
    acetyl acetate 0.31
    di(2-ethylhexyl) phthalate 0.23
    ethyl propionate 0.37
    nitromethane 5.31
    1,2-diethoxyethane 1.29
    benzonitrile 0.16
    trioctyl phosphate 0.22
    1-bromopropane 0.07
    gamma-valerolactone 10.5
    n-decanol 0.28
    triethyl phosphate 0.27
    4-methyl-2-pentanol 0.08
    propionitrile 0.25
    vinylene carbonate 0.97
    1,1,2-trichlorotrifluoroethane 6.22
    DMS 0.98
    cumene 0.03
    2-octanol 0.26
    2-hexanone 0.25
    octyl acetate 0.39
    limonene 0.07
    1,2-dimethoxyethane 4.41
    ethyl orthosilicate 0.26
    tributyl phosphate 0.16
    diacetone alcohol 1.19
    N,N-dimethylaniline 0.35
    acrylonitrile 0.62
    aniline 0.52
    1,3-propanediol 2.77
    bromobenzene 0.03
    dibromomethane 0.07
    1,1,2,2-tetrachloroethane 0.38
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.53
    diisobutyl methanol 0.06
    2-phenylethanol 0.28
    styrene 0.06
    dioctyl adipate 0.39
    dimethyl sulfate 5.06
    ethyl butyrate 0.3
    methyl lactate 3.8
    butyl lactate 1.13
    diethyl carbonate 0.22
    propanediol butyl ether 4.14
    triethyl orthoformate 0.55
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.01
    morpholine 7.15
    tert-butylamine 0.17
    n-dodecanol 0.18
    dimethoxymethane 7.03
    ethylene carbonate 0.66
    cyrene 2.79
    2-ethoxyethyl acetate 1.61
    2-ethylhexyl acetate 0.14
    1,2,4-trichlorobenzene 0.1
    4-methylpyridine 0.92
    dibutyl ether 0.32
    2,6-dimethyl-4-heptanol 0.06
    DEF 1.92
    dimethyl isosorbide 2.83
    tetrachloroethylene 0.24
    eugenol 1.03
    triacetin 1.46
    span 80 2.41
    1,4-butanediol 0.9
    1,1-dichloroethane 0.08
    2-methyl-1-pentanol 0.09
    methyl formate 3.28
    2-methyl-1-butanol 0.2
    n-decane 0.03
    butyronitrile 0.14
    3,7-dimethyl-1-octanol 0.15
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 0.88
    tetrahydropyran 1.14
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 4.76
    1-hexene 0.03
    2-isopropoxyethanol 1.92
    2,2,2-trifluoroethanol 2.08
    methyl butyrate 0.43

    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