Artonin U

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  • Identifiers

    CAS number
    123549-17-7

    Molecular formula
    C21H20O5

    SMILES
    CC(=CCC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 55.62%
    Spicy 46.89%
    Woody 36.01%
    Smoky 31.38%
    Fruity 30.92%
    Sweet 30.7%
    Medicinal 29.53%
    Animal 28.74%
    Dry 28.07%
    Leathery 27.74%

     

    Flavor
    Bitter 90.18%
    Parsley 20.44%
    Cedarleaf 20.1%
    Lovage 20.07%
    Ripe apricot 18.67%
    Heather 18.6%
    Nitrile 18.59%
    Broom 18.54%
    Eugenol 18.51%
    Red fruit 18.47%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.74 (weak base)

    Molecular weight
    352.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    749°C

    Melting point expt.

    • 238 - 239 °C

    Flash point

    • 219.59 ˚C est.

  • Synonyms

    • Artonin U
    • CHEBI:175517
    • DTXSID201124932
    • LMPK12111015
    • 123549-17-7
    • 4',5-Dihydroxy-7-methoxy-8-prenylflavone
    • 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • 5-Hydroxy-2-(4-Hydroxyphenyl)-7-methoxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
    • 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
    • 123549-17-7

  • Applications

    Artonin U (CAS 123549-17-7) is a natural-product–derived aromatic compound that may be used as an intermediate in organic synthesis for pharmaceutical and fine-chemical production; it is often evaluated as a building block for diversification into pharmaceutical and agrochemical derivatives; it can serve as a research chemical and analytical reference standard for method development and impurity profiling; it has potential as a chromophore or dye precursor for coatings, inks, and plastics; and it may be explored for niche cosmetic/personal-care formulations where polyphenolic structures are of interest, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.73
    methanol 3.23
    isopropanol 3.68
    water 0.0
    ethyl acetate 6.02
    n-propanol 5.08
    acetone 16.08
    n-butanol 3.47
    acetonitrile 5.47
    DMF 90.97
    toluene 1.61
    isobutanol 4.11
    1,4-dioxane 22.28
    methyl acetate 14.11
    THF 88.96
    2-butanone 17.62
    n-pentanol 3.3
    sec-butanol 3.8
    n-hexane 0.02
    ethylene glycol 4.9
    NMP 95.64
    cyclohexane 0.05
    DMSO 210.8
    n-butyl acetate 5.87
    n-octanol 1.26
    chloroform 14.55
    n-propyl acetate 6.76
    acetic acid 26.14
    dichloromethane 15.28
    cyclohexanone 24.51
    propylene glycol 11.44
    isopropyl acetate 5.34
    DMAc 148.19
    2-ethoxyethanol 22.39
    isopentanol 3.98
    n-heptane 0.03
    ethyl formate 4.87
    1,2-dichloroethane 11.98
    n-hexanol 1.92
    2-methoxyethanol 49.18
    isobutyl acetate 5.59
    tetrachloromethane 0.5
    n-pentyl acetate 4.65
    transcutol 142.69
    n-heptanol 1.77
    ethylbenzene 0.71
    MIBK 5.95
    2-propoxyethanol 27.87
    tert-butanol 5.72
    MTBE 3.41
    2-butoxyethanol 13.41
    propionic acid 12.19
    o-xylene 1.01
    formic acid 8.17
    diethyl ether 1.71
    m-xylene 0.96
    p-xylene 1.33
    chlorobenzene 3.54
    dimethyl carbonate 13.32
    n-octane 0.02
    formamide 14.64
    cyclopentanone 59.54
    2-pentanone 7.93
    anisole 5.72
    cyclopentyl methyl ether 9.51
    gamma-butyrolactone 69.64
    1-methoxy-2-propanol 37.83
    pyridine 24.59
    3-pentanone 6.7
    furfural 45.63
    n-dodecane 0.04
    diethylene glycol 31.66
    diisopropyl ether 0.56
    tert-amyl alcohol 4.9
    acetylacetone 22.37
    n-hexadecane 0.05
    acetophenone 10.11
    methyl propionate 12.2
    isopentyl acetate 7.69
    trichloroethylene 42.97
    n-nonanol 1.58
    cyclohexanol 4.08
    benzyl alcohol 8.37
    2-ethylhexanol 1.65
    isooctanol 1.97
    dipropyl ether 2.06
    1,2-dichlorobenzene 3.92
    ethyl lactate 9.4
    propylene carbonate 19.75
    n-methylformamide 20.48
    2-pentanol 1.91
    n-pentane 0.02
    1-propoxy-2-propanol 17.97
    1-methoxy-2-propyl acetate 21.25
    2-(2-methoxypropoxy) propanol 26.46
    mesitylene 0.51
    ε-caprolactone 24.95
    p-cymene 0.92
    epichlorohydrin 106.44
    1,1,1-trichloroethane 5.69
    2-aminoethanol 8.65
    morpholine-4-carbaldehyde 96.04
    sulfolane 125.28
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 19.68
    n-hexyl acetate 5.36
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 31.17
    sec-butyl acetate 4.81
    tert-butyl acetate 8.48
    decalin 0.08
    glycerin 29.98
    diglyme 64.32
    acrylic acid 16.81
    isopropyl myristate 2.7
    n-butyric acid 10.73
    acetyl acetate 6.93
    di(2-ethylhexyl) phthalate 5.49
    ethyl propionate 6.11
    nitromethane 65.47
    1,2-diethoxyethane 13.86
    benzonitrile 6.58
    trioctyl phosphate 2.92
    1-bromopropane 1.96
    gamma-valerolactone 106.89
    n-decanol 1.21
    triethyl phosphate 5.48
    4-methyl-2-pentanol 1.71
    propionitrile 5.12
    vinylene carbonate 17.72
    1,1,2-trichlorotrifluoroethane 85.19
    DMS 15.93
    cumene 0.64
    2-octanol 0.99
    2-hexanone 7.36
    octyl acetate 3.4
    limonene 1.08
    1,2-dimethoxyethane 34.12
    ethyl orthosilicate 4.51
    tributyl phosphate 4.07
    diacetone alcohol 22.5
    N,N-dimethylaniline 4.5
    acrylonitrile 11.15
    aniline 7.01
    1,3-propanediol 13.11
    bromobenzene 2.8
    dibromomethane 4.76
    1,1,2,2-tetrachloroethane 32.3
    2-methyl-cyclohexyl acetate 6.98
    tetrabutyl urea 6.76
    diisobutyl methanol 1.55
    2-phenylethanol 7.68
    styrene 0.99
    dioctyl adipate 7.18
    dimethyl sulfate 36.71
    ethyl butyrate 5.39
    methyl lactate 21.28
    butyl lactate 8.73
    diethyl carbonate 4.83
    propanediol butyl ether 15.07
    triethyl orthoformate 6.31
    p-tert-butyltoluene 0.89
    methyl 4-tert-butylbenzoate 12.92
    morpholine 43.72
    tert-butylamine 1.58
    n-dodecanol 0.93
    dimethoxymethane 36.16
    ethylene carbonate 12.15
    cyrene 28.11
    2-ethoxyethyl acetate 15.08
    2-ethylhexyl acetate 5.33
    1,2,4-trichlorobenzene 8.75
    4-methylpyridine 16.52
    dibutyl ether 2.06
    2,6-dimethyl-4-heptanol 1.55
    DEF 16.56
    dimethyl isosorbide 46.86
    tetrachloroethylene 10.28
    eugenol 14.17
    triacetin 16.53
    span 80 14.91
    1,4-butanediol 4.22
    1,1-dichloroethane 5.8
    2-methyl-1-pentanol 3.8
    methyl formate 16.5
    2-methyl-1-butanol 3.95
    n-decane 0.06
    butyronitrile 3.56
    3,7-dimethyl-1-octanol 2.21
    1-chlorooctane 0.48
    1-chlorotetradecane 0.26
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.07
    cyclooctane 0.02
    cyclopentanol 8.33
    tetrahydropyran 9.45
    tert-amyl methyl ether 3.12
    2,5,8-trioxanonane 48.45
    1-hexene 0.21
    2-isopropoxyethanol 14.34
    2,2,2-trifluoroethanol 7.75
    methyl butyrate 8.89

    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