Xanthoangelol

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  • Identifiers

    CAS number
    62949-76-2

    Molecular formula
    C25H28O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 49.25%
    Spicy 47.03%
    Floral 45.6%
    Sweet 43.05%
    Balsamic 41.89%
    Woody 33.18%
    Herbal 29.74%
    Fresh 26.96%
    Warm 25.1%
    Dry 23.88%

     

    Flavor
    Bitter 76.7%
    Herbal 20.47%
    Lovage 20.08%
    Nitrile 19.73%
    Oriental 19.66%
    Odorless 19.51%
    Cedarleaf 19.45%
    Heather 19.37%
    Broom 19.29%
    Parsley 19.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.0

    pKa est.
    10.39 (weak base)

    Molecular weight
    392.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    580°C

    Flash point

    • 238.44 ˚C est.

  • Synonyms

    • Xanthoangelol
    • 62949-76-2
    • (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 91D4GN26Z1
    • DTXSID301317693
    • (E)-1-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • RefChem:53147
    • DTXCID801747497
    • MLS000574837
    • (2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
    • SMR000156234
    • (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 2-Propen-1-one, 1-[3-[(2E)-3,7-dimethyl-2,6-octadienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-, (2E)-
    • 2',4,4'-Trihydroxy-3'-geranylchalcone
    • MFCD17167046
    • SCHEMBL454823
    • UNII-91D4GN26Z1
    • CHEMBL494083
    • cid_643007
    • orb1708211
    • BDBM70842
    • GLXC-21879
    • LMPK12120053
    • AKOS040740579
    • EBC-615553
    • NCGC00247541-01
    • AC-34303
    • DA-68728
    • MS-26569
    • HY-111588
    • CS-0087769
    • E88642
    • CC(C)=CCCC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O
    • 1-[3-(3,7-Dimethyl-octa-2,6-dienyl)-2,4-dihydroxy-phenyl]-3-(4-hydroxy-phenyl)-propenone
    • (2E)-1-(3-((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)-2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
    • (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-bis(oxidanyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
    • 2-PROPEN-1-ONE, 1-(3-((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)-2,4-DIHYDROXYPHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-
    • 2-Propen-1-one, 1-(3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E,E)-
    • InChI=1/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7
    • 62949-76-2

  • Applications

    Xanthoangelol (CAS 62949-76-2) is a natural polyphenolic chalcone that is primarily of interest in research and development. In industry, it is commonly evaluated as a bioactive reference in pharmaceutical and cosmetic research; used as a synthetic intermediate or building block for the preparation of related flavonoids; employed as an analytical standard for qualitative and quantitative analysis of Angelica species and other botanical extracts; and explored for antioxidant-related formulation work in topical products. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.16
    methanol 33.81
    isopropanol 9.74
    water 0.01
    ethyl acetate 20.3
    n-propanol 22.0
    acetone 26.87
    n-butanol 15.97
    acetonitrile 5.38
    DMF 29.11
    toluene 5.0
    isobutanol 7.81
    1,4-dioxane 53.21
    methyl acetate 20.39
    THF 237.71
    2-butanone 45.55
    n-pentanol 12.16
    sec-butanol 14.42
    n-hexane 0.18
    ethylene glycol 1.23
    NMP 20.09
    cyclohexane 0.21
    DMSO 72.22
    n-butyl acetate 8.61
    n-octanol 4.51
    chloroform 20.16
    n-propyl acetate 9.54
    acetic acid 21.03
    dichloromethane 16.19
    cyclohexanone 30.72
    propylene glycol 9.31
    isopropyl acetate 12.98
    DMAc 89.3
    2-ethoxyethanol 42.59
    isopentanol 10.89
    n-heptane 0.2
    ethyl formate 7.29
    1,2-dichloroethane 12.45
    n-hexanol 7.43
    2-methoxyethanol 81.83
    isobutyl acetate 6.05
    tetrachloromethane 1.23
    n-pentyl acetate 9.11
    transcutol 220.79
    n-heptanol 5.67
    ethylbenzene 2.41
    MIBK 13.71
    2-propoxyethanol 46.84
    tert-butanol 14.5
    MTBE 17.34
    2-butoxyethanol 26.0
    propionic acid 12.77
    o-xylene 2.41
    formic acid 6.32
    diethyl ether 14.07
    m-xylene 2.76
    p-xylene 2.68
    chlorobenzene 4.8
    dimethyl carbonate 9.15
    n-octane 0.12
    formamide 15.97
    cyclopentanone 46.93
    2-pentanone 23.5
    anisole 16.65
    cyclopentyl methyl ether 19.58
    gamma-butyrolactone 37.64
    1-methoxy-2-propanol 70.31
    pyridine 31.56
    3-pentanone 16.52
    furfural 25.31
    n-dodecane 0.13
    diethylene glycol 17.57
    diisopropyl ether 2.17
    tert-amyl alcohol 17.61
    acetylacetone 33.78
    n-hexadecane 0.15
    acetophenone 13.27
    methyl propionate 20.0
    isopentyl acetate 10.5
    trichloroethylene 33.89
    n-nonanol 5.23
    cyclohexanol 7.27
    benzyl alcohol 11.56
    2-ethylhexanol 4.14
    isooctanol 5.02
    dipropyl ether 8.26
    1,2-dichlorobenzene 4.54
    ethyl lactate 8.19
    propylene carbonate 11.92
    n-methylformamide 13.83
    2-pentanol 7.82
    n-pentane 0.15
    1-propoxy-2-propanol 34.0
    1-methoxy-2-propyl acetate 29.28
    2-(2-methoxypropoxy) propanol 36.47
    mesitylene 1.41
    ε-caprolactone 25.19
    p-cymene 1.6
    epichlorohydrin 91.13
    1,1,1-trichloroethane 8.08
    2-aminoethanol 7.86
    morpholine-4-carbaldehyde 39.05
    sulfolane 49.22
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 40.13
    n-hexyl acetate 12.04
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 55.41
    sec-butyl acetate 8.16
    tert-butyl acetate 21.57
    decalin 0.23
    glycerin 12.78
    diglyme 98.28
    acrylic acid 10.21
    isopropyl myristate 5.07
    n-butyric acid 19.03
    acetyl acetate 10.07
    di(2-ethylhexyl) phthalate 6.47
    ethyl propionate 10.52
    nitromethane 40.39
    1,2-diethoxyethane 37.95
    benzonitrile 5.36
    trioctyl phosphate 3.67
    1-bromopropane 4.84
    gamma-valerolactone 80.69
    n-decanol 3.41
    triethyl phosphate 5.73
    4-methyl-2-pentanol 5.12
    propionitrile 7.24
    vinylene carbonate 10.12
    1,1,2-trichlorotrifluoroethane 42.24
    DMS 10.29
    cumene 1.65
    2-octanol 3.27
    2-hexanone 14.68
    octyl acetate 6.48
    limonene 2.14
    1,2-dimethoxyethane 73.26
    ethyl orthosilicate 6.36
    tributyl phosphate 4.2
    diacetone alcohol 38.62
    N,N-dimethylaniline 8.27
    acrylonitrile 8.31
    aniline 9.01
    1,3-propanediol 16.48
    bromobenzene 4.38
    dibromomethane 7.23
    1,1,2,2-tetrachloroethane 29.65
    2-methyl-cyclohexyl acetate 9.21
    tetrabutyl urea 6.79
    diisobutyl methanol 3.4
    2-phenylethanol 10.75
    styrene 2.95
    dioctyl adipate 10.34
    dimethyl sulfate 16.45
    ethyl butyrate 8.65
    methyl lactate 14.71
    butyl lactate 11.0
    diethyl carbonate 5.51
    propanediol butyl ether 21.5
    triethyl orthoformate 10.31
    p-tert-butyltoluene 1.88
    methyl 4-tert-butylbenzoate 18.94
    morpholine 81.2
    tert-butylamine 4.65
    n-dodecanol 2.24
    dimethoxymethane 54.42
    ethylene carbonate 7.84
    cyrene 25.96
    2-ethoxyethyl acetate 24.57
    2-ethylhexyl acetate 7.05
    1,2,4-trichlorobenzene 8.22
    4-methylpyridine 15.94
    dibutyl ether 7.66
    2,6-dimethyl-4-heptanol 3.4
    DEF 19.98
    dimethyl isosorbide 64.2
    tetrachloroethylene 12.48
    eugenol 19.0
    triacetin 19.9
    span 80 24.12
    1,4-butanediol 4.21
    1,1-dichloroethane 8.44
    2-methyl-1-pentanol 11.4
    methyl formate 9.13
    2-methyl-1-butanol 10.48
    n-decane 0.25
    butyronitrile 6.85
    3,7-dimethyl-1-octanol 5.27
    1-chlorooctane 1.7
    1-chlorotetradecane 0.63
    n-nonane 0.19
    undecane 0.17
    tert-butylcyclohexane 0.28
    cyclooctane 0.09
    cyclopentanol 8.75
    tetrahydropyran 37.25
    tert-amyl methyl ether 14.71
    2,5,8-trioxanonane 66.62
    1-hexene 1.33
    2-isopropoxyethanol 24.64
    2,2,2-trifluoroethanol 3.77
    methyl butyrate 12.36

    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