Emblicanin A

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  • Identifiers

    CAS number
    180465-44-5

    Molecular formula
    C34H22O22

    SMILES
    C1[C@@H]2[C@H](C(=C(C(=O)O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 79.52%
    Phenolic 32.81%
    Burnt 25.59%
    Balsamic 18.69%
    Savory 15.34%
    Smoky 14.46%
    Spicy 14.0%
    Milky 13.63%
    Clean 13.16%
    Bitter 12.91%

     

    Flavor
    Bitter 87.31%
    Odorless 37.01%
    Bland 32.15%
    Sweet-like 23.64%
    Very mild 22.63%
    Cedarleaf 19.94%
    Lovage 19.85%
    Parsley 19.78%
    Eugenol 19.55%
    Nitrile 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    4.26 (weak acid)

    Molecular weight
    782.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6182°C

    Flash point

    • 315.03 ˚C est.

  • Synonyms

    • Emblicanin A
    • d-Erythro-hex-2-enonic acid
    • 0T0143S5US
    • 180465-44-5
    • D-Erythro-hex-2-enonic acid, delta-lactone, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate)
    • [(10R,15R)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl] 3,4,5-trihydroxybenzoate
    • DTXSID801318058
    • ((10R,15R)-3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,11,19,21-heptaen-11-yl) 3,4,5-trihydroxybenzoate
    • RefChem:136588
    • DTXCID201747849
    • 3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-((3,4,5-trihydroxyphenyl)carbonyloxy)-9,14,17-trioxatetracyclo(17.4.0.0^(2,7).0^(10,15))tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate
    • UNII-0T0143S5US
    • SCHEMBL29728819
    • Q27237218
    • D-ERYTHRO-HEX-2-ENONIC ACID, .DELTA.-LACTONE, CYCLIC 4,6-((1S)-4,4',5,5',6,6'-HEXAHYDROXY(1,1'-BIPHENYL)-2,2'-DICARBOXYLATE) 2,3-BIS(3,4,5-TRIHYDROXYBENZOATE)
    • 180465-44-5

  • Applications

    Emblicanin A, CAS 180465-44-5, is a natural ellagitannin studied primarily as an antioxidant with potential as a stabilizing additive across cosmetic, food processing, cleaning, and coating materials. In cosmetics and personal care, it is considered a natural antioxidant ingredient helping protect susceptible components and extend product shelf life. In food processing, emblicanin A may be evaluated as a natural antioxidant to help stabilize color and flavor. In cleaning formulations, it may function as an antioxidant and metal-chelating agent, supporting formulation stability and cleaning performance. In polymer materials and coatings, it is researched as a natural stabilizer and UV stabilizer, with potential to improve durability of coatings. Additionally, given its polyphenolic character, it may be considered for fragrance-related applications or inks and coatings, subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.24
    methanol 2.22
    isopropanol 1.6
    water 0.18
    ethyl acetate 2.05
    n-propanol 1.78
    acetone 4.88
    n-butanol 0.78
    acetonitrile 1.25
    DMF 49.07
    toluene 0.46
    isobutanol 0.69
    1,4-dioxane 12.99
    methyl acetate 4.9
    THF 24.51
    2-butanone 3.98
    n-pentanol 0.49
    sec-butanol 1.26
    n-hexane 0.02
    ethylene glycol 7.93
    NMP 41.84
    cyclohexane 0.04
    DMSO 39.68
    n-butyl acetate 0.69
    n-octanol 0.96
    chloroform 0.54
    n-propyl acetate 1.05
    acetic acid 12.77
    dichloromethane 0.67
    cyclohexanone 2.33
    propylene glycol 8.13
    isopropyl acetate 1.25
    DMAc 47.1
    2-ethoxyethanol 13.71
    isopentanol 0.37
    n-heptane 0.05
    ethyl formate 1.61
    1,2-dichloroethane 0.58
    n-hexanol 0.27
    2-methoxyethanol 29.33
    isobutyl acetate 0.3
    tetrachloromethane 0.08
    n-pentyl acetate 1.36
    transcutol 20.78
    n-heptanol 0.73
    ethylbenzene 0.13
    MIBK 0.56
    2-propoxyethanol 7.95
    tert-butanol 1.28
    MTBE 1.16
    2-butoxyethanol 6.75
    propionic acid 4.99
    o-xylene 0.29
    formic acid 12.93
    diethyl ether 1.31
    m-xylene 0.21
    p-xylene 0.13
    chlorobenzene 0.13
    dimethyl carbonate 6.93
    n-octane 0.04
    formamide 18.83
    cyclopentanone 8.8
    2-pentanone 1.71
    anisole 1.02
    cyclopentyl methyl ether 3.11
    gamma-butyrolactone 16.8
    1-methoxy-2-propanol 19.81
    pyridine 5.51
    3-pentanone 1.56
    furfural 10.51
    n-dodecane 0.03
    diethylene glycol 10.97
    diisopropyl ether 0.24
    tert-amyl alcohol 1.1
    acetylacetone 4.86
    n-hexadecane 0.04
    acetophenone 1.09
    methyl propionate 4.44
    isopentyl acetate 0.38
    trichloroethylene 1.51
    n-nonanol 1.03
    cyclohexanol 0.77
    benzyl alcohol 1.19
    2-ethylhexanol 0.16
    isooctanol 0.44
    dipropyl ether 1.08
    1,2-dichlorobenzene 0.11
    ethyl lactate 2.37
    propylene carbonate 2.77
    n-methylformamide 13.53
    2-pentanol 0.53
    n-pentane 0.03
    1-propoxy-2-propanol 5.99
    1-methoxy-2-propyl acetate 3.24
    2-(2-methoxypropoxy) propanol 5.4
    mesitylene 0.1
    ε-caprolactone 3.69
    p-cymene 0.1
    epichlorohydrin 9.33
    1,1,1-trichloroethane 0.22
    2-aminoethanol 7.1
    morpholine-4-carbaldehyde 52.45
    sulfolane 23.67
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 4.84
    n-hexyl acetate 1.48
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.08
    sec-butyl acetate 0.53
    tert-butyl acetate 1.27
    decalin 0.01
    glycerin 25.49
    diglyme 18.42
    acrylic acid 8.38
    isopropyl myristate 0.52
    n-butyric acid 2.1
    acetyl acetate 1.46
    di(2-ethylhexyl) phthalate 0.53
    ethyl propionate 1.19
    nitromethane 24.7
    1,2-diethoxyethane 3.41
    benzonitrile 0.46
    trioctyl phosphate 0.51
    1-bromopropane 0.2
    gamma-valerolactone 30.02
    n-decanol 0.66
    triethyl phosphate 0.59
    4-methyl-2-pentanol 0.21
    propionitrile 0.83
    vinylene carbonate 2.73
    1,1,2-trichlorotrifluoroethane 15.7
    DMS 2.42
    cumene 0.06
    2-octanol 0.58
    2-hexanone 0.8
    octyl acetate 1.0
    limonene 0.14
    1,2-dimethoxyethane 13.41
    ethyl orthosilicate 0.57
    tributyl phosphate 0.38
    diacetone alcohol 3.79
    N,N-dimethylaniline 0.84
    acrylonitrile 1.94
    aniline 1.27
    1,3-propanediol 6.68
    bromobenzene 0.1
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 1.32
    2-methyl-cyclohexyl acetate 0.38
    tetrabutyl urea 1.17
    diisobutyl methanol 0.13
    2-phenylethanol 0.6
    styrene 0.16
    dioctyl adipate 1.04
    dimethyl sulfate 14.82
    ethyl butyrate 0.76
    methyl lactate 9.77
    butyl lactate 2.34
    diethyl carbonate 0.56
    propanediol butyl ether 8.4
    triethyl orthoformate 1.25
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 2.44
    morpholine 18.45
    tert-butylamine 0.38
    n-dodecanol 0.43
    dimethoxymethane 20.86
    ethylene carbonate 1.88
    cyrene 6.26
    2-ethoxyethyl acetate 4.16
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 0.29
    4-methylpyridine 2.51
    dibutyl ether 0.79
    2,6-dimethyl-4-heptanol 0.13
    DEF 5.18
    dimethyl isosorbide 5.88
    tetrachloroethylene 0.73
    eugenol 2.32
    triacetin 4.03
    span 80 5.09
    1,4-butanediol 2.24
    1,1-dichloroethane 0.34
    2-methyl-1-pentanol 0.24
    methyl formate 10.27
    2-methyl-1-butanol 0.49
    n-decane 0.07
    butyronitrile 0.46
    3,7-dimethyl-1-octanol 0.34
    1-chlorooctane 0.2
    1-chlorotetradecane 0.08
    n-nonane 0.06
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 2.16
    tetrahydropyran 3.1
    tert-amyl methyl ether 1.09
    2,5,8-trioxanonane 11.61
    1-hexene 0.07
    2-isopropoxyethanol 5.4
    2,2,2-trifluoroethanol 6.81
    methyl butyrate 1.31

    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