Xanthoangelol C

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  • Identifiers

    CAS number
    132998-82-4

    Molecular formula
    C22H22O5

    SMILES
    C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/CCC=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 45.94%
    Spicy 44.47%
    Balsamic 37.05%
    Fruity 32.27%
    Floral 30.98%
    Vanilla 26.36%
    Odorless 26.1%
    Warm 24.62%
    Herbal 22.57%
    Woody 22.29%

     

    Flavor
    Bitter 78.94%
    Odorless 24.25%
    Lovage 20.63%
    Nitrile 20.51%
    Cedarleaf 19.83%
    Broom 19.68%
    Heather 19.62%
    Basil 19.59%
    Ethyl benzoate 19.58%
    Genet 19.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    9.55 (weak base)

    Molecular weight
    366.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    734°C

    Flash point

    • 251.67 ˚C est.

  • Synonyms

    • Xanthoangelol C
    • (E)-6-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-4-methylhex-4-enal
    • (E)-6-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-4-methylhex-4-enal
    • RefChem:195118
    • 132998-82-4
    • SCHEMBL14523856
    • CHEBI:186626
    • LMPK12120056
    • 132998-82-4

  • Applications

    Xanthoangelol C is a prenylated flavonoid isolated from Angelica keiskei (Ashitaba). In practical terms, its applications are mainly in research and development: it is used as a natural product scaffold in pharmaceutical lead discovery and structure-activity studies; it serves as an analytical reference compound for quality control of Angelica keiskei extracts; it functions as a synthetic intermediate for accessing related prenylated flavonoids; it is evaluated for cosmetic/personal care formulations as a potential antioxidant or stabilizing component; it is also studied in agrochemical/biological research for bioactivity within the flavonoid class. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 41.96
    methanol 73.31
    isopropanol 28.03
    water 0.03
    ethyl acetate 30.99
    n-propanol 42.94
    acetone 78.99
    n-butanol 22.84
    acetonitrile 14.09
    DMF 80.92
    toluene 2.71
    isobutanol 12.93
    1,4-dioxane 76.74
    methyl acetate 39.98
    THF 338.65
    2-butanone 87.04
    n-pentanol 13.59
    sec-butanol 25.42
    n-hexane 0.08
    ethylene glycol 8.86
    NMP 31.97
    cyclohexane 0.12
    DMSO 298.42
    n-butyl acetate 6.23
    n-octanol 2.71
    chloroform 10.03
    n-propyl acetate 8.47
    acetic acid 49.48
    dichloromethane 7.88
    cyclohexanone 40.5
    propylene glycol 39.49
    isopropyl acetate 17.1
    DMAc 193.62
    2-ethoxyethanol 77.85
    isopentanol 13.75
    n-heptane 0.11
    ethyl formate 10.68
    1,2-dichloroethane 10.99
    n-hexanol 5.81
    2-methoxyethanol 214.93
    isobutyl acetate 4.35
    tetrachloromethane 0.75
    n-pentyl acetate 5.11
    transcutol 208.09
    n-heptanol 3.78
    ethylbenzene 1.36
    MIBK 16.25
    2-propoxyethanol 59.57
    tert-butanol 31.46
    MTBE 14.84
    2-butoxyethanol 22.2
    propionic acid 26.69
    o-xylene 1.69
    formic acid 23.58
    diethyl ether 14.41
    m-xylene 1.53
    p-xylene 1.63
    chlorobenzene 2.68
    dimethyl carbonate 22.8
    n-octane 0.07
    formamide 68.2
    cyclopentanone 78.87
    2-pentanone 36.22
    anisole 13.41
    cyclopentyl methyl ether 19.99
    gamma-butyrolactone 67.03
    1-methoxy-2-propanol 143.97
    pyridine 33.5
    3-pentanone 23.63
    furfural 34.64
    n-dodecane 0.09
    diethylene glycol 44.9
    diisopropyl ether 1.95
    tert-amyl alcohol 22.23
    acetylacetone 60.45
    n-hexadecane 0.1
    acetophenone 11.68
    methyl propionate 37.05
    isopentyl acetate 7.36
    trichloroethylene 26.54
    n-nonanol 3.26
    cyclohexanol 10.35
    benzyl alcohol 12.96
    2-ethylhexanol 2.83
    isooctanol 3.23
    dipropyl ether 5.93
    1,2-dichlorobenzene 2.84
    ethyl lactate 11.95
    propylene carbonate 15.76
    n-methylformamide 46.17
    2-pentanol 11.11
    n-pentane 0.08
    1-propoxy-2-propanol 33.99
    1-methoxy-2-propyl acetate 28.72
    2-(2-methoxypropoxy) propanol 33.77
    mesitylene 0.91
    ε-caprolactone 28.81
    p-cymene 0.97
    epichlorohydrin 131.25
    1,1,1-trichloroethane 5.83
    2-aminoethanol 33.03
    morpholine-4-carbaldehyde 64.64
    sulfolane 93.98
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 47.21
    n-hexyl acetate 7.03
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 48.51
    sec-butyl acetate 6.96
    tert-butyl acetate 22.75
    decalin 0.12
    glycerin 52.73
    diglyme 90.63
    acrylic acid 23.85
    isopropyl myristate 3.77
    n-butyric acid 28.71
    acetyl acetate 15.24
    di(2-ethylhexyl) phthalate 5.05
    ethyl propionate 11.44
    nitromethane 118.16
    1,2-diethoxyethane 29.19
    benzonitrile 5.34
    trioctyl phosphate 2.99
    1-bromopropane 2.86
    gamma-valerolactone 116.88
    n-decanol 2.48
    triethyl phosphate 6.03
    4-methyl-2-pentanol 5.18
    propionitrile 13.78
    vinylene carbonate 12.6
    1,1,2-trichlorotrifluoroethane 64.39
    DMS 12.58
    cumene 0.93
    2-octanol 2.06
    2-hexanone 13.03
    octyl acetate 4.67
    limonene 1.35
    1,2-dimethoxyethane 93.43
    ethyl orthosilicate 6.0
    tributyl phosphate 3.86
    diacetone alcohol 54.0
    N,N-dimethylaniline 6.62
    acrylonitrile 19.03
    aniline 9.86
    1,3-propanediol 54.65
    bromobenzene 2.07
    dibromomethane 3.28
    1,1,2,2-tetrachloroethane 24.83
    2-methyl-cyclohexyl acetate 6.95
    tetrabutyl urea 6.42
    diisobutyl methanol 2.8
    2-phenylethanol 9.1
    styrene 1.81
    dioctyl adipate 8.15
    dimethyl sulfate 36.97
    ethyl butyrate 7.05
    methyl lactate 35.16
    butyl lactate 9.08
    diethyl carbonate 5.55
    propanediol butyl ether 20.51
    triethyl orthoformate 8.84
    p-tert-butyltoluene 1.1
    methyl 4-tert-butylbenzoate 15.75
    morpholine 123.57
    tert-butylamine 6.34
    n-dodecanol 1.86
    dimethoxymethane 125.25
    ethylene carbonate 10.41
    cyrene 28.19
    2-ethoxyethyl acetate 16.91
    2-ethylhexyl acetate 4.29
    1,2,4-trichlorobenzene 5.53
    4-methylpyridine 14.81
    dibutyl ether 4.93
    2,6-dimethyl-4-heptanol 2.8
    DEF 29.75
    dimethyl isosorbide 55.17
    tetrachloroethylene 10.53
    eugenol 16.04
    triacetin 16.25
    span 80 18.59
    1,4-butanediol 11.57
    1,1-dichloroethane 6.55
    2-methyl-1-pentanol 9.81
    methyl formate 28.87
    2-methyl-1-butanol 13.34
    n-decane 0.14
    butyronitrile 10.08
    3,7-dimethyl-1-octanol 3.69
    1-chlorooctane 0.86
    1-chlorotetradecane 0.46
    n-nonane 0.1
    undecane 0.11
    tert-butylcyclohexane 0.12
    cyclooctane 0.06
    cyclopentanol 17.9
    tetrahydropyran 38.81
    tert-amyl methyl ether 12.1
    2,5,8-trioxanonane 65.89
    1-hexene 0.65
    2-isopropoxyethanol 35.12
    2,2,2-trifluoroethanol 10.86
    methyl butyrate 12.92

    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