Eugenigrandin A

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  • Identifiers

    CAS number
    145826-25-1

    Molecular formula
    C56H38O32

    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)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.86%
    Phenolic 40.32%
    Burnt 28.16%
    Smoky 18.91%
    Spicy 16.94%
    Balsamic 16.59%
    Savory 15.47%
    Medicinal 15.04%
    Bitter 13.24%
    Dry 12.7%

     

    Flavor
    Bitter 92.42%
    Odorless 29.47%
    Bland 28.14%
    Sweet-like 22.91%
    Cedarleaf 19.76%
    Lovage 19.04%
    Parsley 18.93%
    Eugenol 18.68%
    Nitrile 18.68%
    Rotten 18.49%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    2.91 (strong acid)

    Molecular weight
    1222.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3742°C

    Flash point

    • 304.85 ˚C est.

  • Synonyms

    • Eugenigrandin A
    • (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-((2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl)-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
    • (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-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
    • RefChem:139394
    • 145826-25-1
    • CHEMBL508771
    • 145826-25-1

  • Applications

    Eugenigrandin A (CAS 145826-25-1) is a natural product typically used as an odorant/fragrance ingredient for perfumery; it may also be evaluated for cosmetics and personal care as a fragrance component; in industrial manufacturing it can function as an intermediate in organic synthesis; and it may be employed as an aroma additive in household cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.02
    methanol 3.1
    isopropanol 1.01
    water 0.17
    ethyl acetate 1.73
    n-propanol 1.45
    acetone 2.59
    n-butanol 0.63
    acetonitrile 0.87
    DMF 68.84
    toluene 0.21
    isobutanol 0.48
    1,4-dioxane 9.27
    methyl acetate 3.52
    THF 14.67
    2-butanone 2.58
    n-pentanol 0.32
    sec-butanol 0.8
    n-hexane 0.01
    ethylene glycol 10.05
    NMP 56.91
    cyclohexane 0.01
    DMSO 29.85
    n-butyl acetate 0.7
    n-octanol 0.64
    chloroform 0.41
    n-propyl acetate 0.86
    acetic acid 14.13
    dichloromethane 0.56
    cyclohexanone 1.78
    propylene glycol 9.68
    isopropyl acetate 0.89
    DMAc 51.53
    2-ethoxyethanol 14.27
    isopentanol 0.27
    n-heptane 0.02
    ethyl formate 2.07
    1,2-dichloroethane 0.44
    n-hexanol 0.2
    2-methoxyethanol 42.15
    isobutyl acetate 0.23
    tetrachloromethane 0.06
    n-pentyl acetate 1.22
    transcutol 20.18
    n-heptanol 0.58
    ethylbenzene 0.06
    MIBK 0.38
    2-propoxyethanol 9.85
    tert-butanol 0.71
    MTBE 0.55
    2-butoxyethanol 7.27
    propionic acid 4.85
    o-xylene 0.14
    formic acid 25.02
    diethyl ether 0.73
    m-xylene 0.11
    p-xylene 0.07
    chlorobenzene 0.09
    dimethyl carbonate 7.91
    n-octane 0.02
    formamide 27.9
    cyclopentanone 6.89
    2-pentanone 1.22
    anisole 0.67
    cyclopentyl methyl ether 1.78
    gamma-butyrolactone 17.03
    1-methoxy-2-propanol 24.92
    pyridine 3.82
    3-pentanone 1.05
    furfural 14.58
    n-dodecane 0.01
    diethylene glycol 16.28
    diisopropyl ether 0.1
    tert-amyl alcohol 0.67
    acetylacetone 4.04
    n-hexadecane 0.02
    acetophenone 0.92
    methyl propionate 4.16
    isopentyl acetate 0.38
    trichloroethylene 1.24
    n-nonanol 0.68
    cyclohexanol 0.45
    benzyl alcohol 0.96
    2-ethylhexanol 0.13
    isooctanol 0.33
    dipropyl ether 0.76
    1,2-dichlorobenzene 0.1
    ethyl lactate 3.01
    propylene carbonate 3.77
    n-methylformamide 20.37
    2-pentanol 0.34
    n-pentane 0.01
    1-propoxy-2-propanol 6.67
    1-methoxy-2-propyl acetate 4.23
    2-(2-methoxypropoxy) propanol 5.94
    mesitylene 0.05
    ε-caprolactone 3.46
    p-cymene 0.06
    epichlorohydrin 8.79
    1,1,1-trichloroethane 0.14
    2-aminoethanol 8.44
    morpholine-4-carbaldehyde 71.03
    sulfolane 27.24
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.63
    n-hexyl acetate 1.24
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 9.03
    sec-butyl acetate 0.37
    tert-butyl acetate 0.93
    decalin 0.01
    glycerin 42.69
    diglyme 19.01
    acrylic acid 9.54
    isopropyl myristate 0.35
    n-butyric acid 2.41
    acetyl acetate 1.37
    di(2-ethylhexyl) phthalate 0.53
    ethyl propionate 1.03
    nitromethane 26.86
    1,2-diethoxyethane 2.5
    benzonitrile 0.37
    trioctyl phosphate 0.45
    1-bromopropane 0.12
    gamma-valerolactone 35.03
    n-decanol 0.41
    triethyl phosphate 0.63
    4-methyl-2-pentanol 0.13
    propionitrile 0.66
    vinylene carbonate 3.97
    1,1,2-trichlorotrifluoroethane 24.1
    DMS 2.58
    cumene 0.03
    2-octanol 0.37
    2-hexanone 0.49
    octyl acetate 0.76
    limonene 0.08
    1,2-dimethoxyethane 13.35
    ethyl orthosilicate 0.56
    tributyl phosphate 0.36
    diacetone alcohol 3.69
    N,N-dimethylaniline 0.61
    acrylonitrile 1.91
    aniline 0.84
    1,3-propanediol 8.04
    bromobenzene 0.06
    dibromomethane 0.16
    1,1,2,2-tetrachloroethane 1.04
    2-methyl-cyclohexyl acetate 0.38
    tetrabutyl urea 1.02
    diisobutyl methanol 0.09
    2-phenylethanol 0.57
    styrene 0.08
    dioctyl adipate 0.92
    dimethyl sulfate 18.66
    ethyl butyrate 0.79
    methyl lactate 14.69
    butyl lactate 2.81
    diethyl carbonate 0.65
    propanediol butyl ether 9.85
    triethyl orthoformate 1.23
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 2.42
    morpholine 14.76
    tert-butylamine 0.18
    n-dodecanol 0.26
    dimethoxymethane 23.89
    ethylene carbonate 2.37
    cyrene 8.02
    2-ethoxyethyl acetate 4.23
    2-ethylhexyl acetate 0.29
    1,2,4-trichlorobenzene 0.25
    4-methylpyridine 1.71
    dibutyl ether 0.47
    2,6-dimethyl-4-heptanol 0.09
    DEF 5.03
    dimethyl isosorbide 7.54
    tetrachloroethylene 0.64
    eugenol 2.81
    triacetin 4.24
    span 80 5.35
    1,4-butanediol 2.07
    1,1-dichloroethane 0.2
    2-methyl-1-pentanol 0.16
    methyl formate 15.07
    2-methyl-1-butanol 0.36
    n-decane 0.03
    butyronitrile 0.35
    3,7-dimethyl-1-octanol 0.23
    1-chlorooctane 0.11
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.35
    tetrahydropyran 1.59
    tert-amyl methyl ether 0.61
    2,5,8-trioxanonane 12.04
    1-hexene 0.03
    2-isopropoxyethanol 4.84
    2,2,2-trifluoroethanol 8.5
    methyl butyrate 1.27

    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