Xanthoangelol D

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  • Identifiers

    CAS number
    132998-83-5

    Molecular formula
    C21H22O5

    SMILES
    CC(=C)C(CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 57.64%
    Spicy 40.74%
    Vanilla 40.06%
    Balsamic 38.76%
    Odorless 30.37%
    Floral 28.85%
    Powdery 27.32%
    Fruity 26.98%
    Warm 25.95%
    Creamy 25.17%

     

    Flavor
    Bitter 86.25%
    Odorless 33.78%
    Bland 22.58%
    Sweet-like 20.06%
    Nitrile 19.67%
    Lovage 19.4%
    Cedarleaf 19.4%
    Broom 19.13%
    Parsley 19.13%
    Heather 19.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    9.28 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    646°C

    Flash point

    • 232.88 ˚C est.

  • Synonyms

    • xanthoangelol D
    • D71R0C2HOV
    • UNII-D71R0C2HOV
    • 132998-83-5
    • (2E)-1-(2-Hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one
    • 2-Propen-1-one, 1-(2-hydroxy-3-(2-hydroxy-3-methyl-3-buten-1-yl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-
    • 2-Propen-1-one, 1-(2-hydroxy-3-(2-hydroxy-3-methyl-3-butenyl)-4-methoxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-
    • RefChem:51688
    • CHEMBL1711961
    • MLS002472954
    • SCHEMBL14523857
    • SCHEMBL29999218
    • CHEBI:192878
    • HMS2267D17
    • BDBM50352810
    • LMPK12120042
    • SMR001397062
    • (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 132998-83-5

  • Applications

    Xanthoangelol D (CAS 132998-83-5) is primarily positioned in research and development contexts, serving as an intermediate and a scaffolding for the synthesis of prenylated flavonoid derivatives; it is evaluated as a structural scaffold in pharmaceutical research to support structure–activity studies and preclinical assessments; it is also used as a natural product reference standard for isolation and analytical method development from plant extracts (LC-MS, NMR); in cosmetics, Xanthoangelol D is considered for potential use as an antioxidant or formulation-stabilizing component in personal care products; and it has been investigated in bioassay screens for agricultural relevance as a lead compound in bioactivity testing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 85.57
    methanol 115.41
    isopropanol 57.57
    water 0.04
    ethyl acetate 92.48
    n-propanol 78.34
    acetone 130.05
    n-butanol 37.2
    acetonitrile 31.17
    DMF 90.05
    toluene 5.79
    isobutanol 21.9
    1,4-dioxane 143.85
    methyl acetate 91.0
    THF 651.68
    2-butanone 125.7
    n-pentanol 20.95
    sec-butanol 42.79
    n-hexane 0.12
    ethylene glycol 15.04
    NMP 32.43
    cyclohexane 0.3
    DMSO 405.65
    n-butyl acetate 9.36
    n-octanol 5.62
    chloroform 32.62
    n-propyl acetate 15.26
    acetic acid 111.58
    dichloromethane 25.45
    cyclohexanone 58.4
    propylene glycol 46.49
    isopropyl acetate 38.36
    DMAc 241.38
    2-ethoxyethanol 121.61
    isopentanol 21.56
    n-heptane 0.18
    ethyl formate 20.69
    1,2-dichloroethane 25.04
    n-hexanol 9.68
    2-methoxyethanol 285.9
    isobutyl acetate 7.73
    tetrachloromethane 1.69
    n-pentyl acetate 8.08
    transcutol 184.45
    n-heptanol 6.81
    ethylbenzene 2.84
    MIBK 24.27
    2-propoxyethanol 65.12
    tert-butanol 64.11
    MTBE 33.04
    2-butoxyethanol 28.73
    propionic acid 44.71
    o-xylene 3.57
    formic acid 38.98
    diethyl ether 36.66
    m-xylene 2.81
    p-xylene 3.29
    chlorobenzene 6.57
    dimethyl carbonate 44.3
    n-octane 0.14
    formamide 102.12
    cyclopentanone 109.88
    2-pentanone 58.83
    anisole 24.14
    cyclopentyl methyl ether 42.1
    gamma-butyrolactone 104.99
    1-methoxy-2-propanol 165.55
    pyridine 56.3
    3-pentanone 40.55
    furfural 48.87
    n-dodecane 0.2
    diethylene glycol 55.88
    diisopropyl ether 4.21
    tert-amyl alcohol 43.43
    acetylacetone 104.5
    n-hexadecane 0.22
    acetophenone 21.11
    methyl propionate 72.68
    isopentyl acetate 11.04
    trichloroethylene 66.63
    n-nonanol 6.43
    cyclohexanol 19.92
    benzyl alcohol 22.19
    2-ethylhexanol 4.84
    isooctanol 6.08
    dipropyl ether 9.45
    1,2-dichlorobenzene 6.6
    ethyl lactate 15.58
    propylene carbonate 25.41
    n-methylformamide 59.18
    2-pentanol 18.55
    n-pentane 0.13
    1-propoxy-2-propanol 36.39
    1-methoxy-2-propyl acetate 36.61
    2-(2-methoxypropoxy) propanol 37.9
    mesitylene 1.82
    ε-caprolactone 42.47
    p-cymene 1.92
    epichlorohydrin 203.75
    1,1,1-trichloroethane 14.24
    2-aminoethanol 46.62
    morpholine-4-carbaldehyde 82.83
    sulfolane 101.12
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 99.29
    n-hexyl acetate 11.77
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 52.01
    sec-butyl acetate 12.73
    tert-butyl acetate 42.46
    decalin 0.29
    glycerin 66.09
    diglyme 102.79
    acrylic acid 37.59
    isopropyl myristate 6.11
    n-butyric acid 49.54
    acetyl acetate 39.67
    di(2-ethylhexyl) phthalate 7.54
    ethyl propionate 20.79
    nitromethane 215.31
    1,2-diethoxyethane 36.0
    benzonitrile 9.65
    trioctyl phosphate 4.95
    1-bromopropane 6.72
    gamma-valerolactone 139.83
    n-decanol 4.84
    triethyl phosphate 8.64
    4-methyl-2-pentanol 8.98
    propionitrile 24.58
    vinylene carbonate 22.25
    1,1,2-trichlorotrifluoroethane 90.09
    DMS 19.17
    cumene 2.03
    2-octanol 4.04
    2-hexanone 20.8
    octyl acetate 7.53
    limonene 2.54
    1,2-dimethoxyethane 132.48
    ethyl orthosilicate 8.72
    tributyl phosphate 5.75
    diacetone alcohol 78.93
    N,N-dimethylaniline 12.51
    acrylonitrile 30.63
    aniline 18.75
    1,3-propanediol 86.08
    bromobenzene 5.12
    dibromomethane 10.06
    1,1,2,2-tetrachloroethane 50.86
    2-methyl-cyclohexyl acetate 10.44
    tetrabutyl urea 9.61
    diisobutyl methanol 4.74
    2-phenylethanol 15.91
    styrene 3.79
    dioctyl adipate 11.64
    dimethyl sulfate 57.49
    ethyl butyrate 10.23
    methyl lactate 42.7
    butyl lactate 11.33
    diethyl carbonate 8.64
    propanediol butyl ether 24.71
    triethyl orthoformate 11.4
    p-tert-butyltoluene 2.16
    methyl 4-tert-butylbenzoate 21.74
    morpholine 202.82
    tert-butylamine 12.85
    n-dodecanol 3.59
    dimethoxymethane 194.31
    ethylene carbonate 19.46
    cyrene 36.2
    2-ethoxyethyl acetate 23.81
    2-ethylhexyl acetate 6.81
    1,2,4-trichlorobenzene 11.47
    4-methylpyridine 26.87
    dibutyl ether 7.9
    2,6-dimethyl-4-heptanol 4.74
    DEF 44.41
    dimethyl isosorbide 57.82
    tetrachloroethylene 21.99
    eugenol 22.45
    triacetin 22.22
    span 80 23.39
    1,4-butanediol 18.63
    1,1-dichloroethane 18.29
    2-methyl-1-pentanol 15.27
    methyl formate 46.74
    2-methyl-1-butanol 20.49
    n-decane 0.3
    butyronitrile 14.76
    3,7-dimethyl-1-octanol 6.62
    1-chlorooctane 2.0
    1-chlorotetradecane 0.94
    n-nonane 0.22
    undecane 0.23
    tert-butylcyclohexane 0.26
    cyclooctane 0.13
    cyclopentanol 34.17
    tetrahydropyran 92.98
    tert-amyl methyl ether 24.55
    2,5,8-trioxanonane 76.82
    1-hexene 1.05
    2-isopropoxyethanol 53.03
    2,2,2-trifluoroethanol 21.26
    methyl butyrate 21.49

    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