Artonin Q

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  • Identifiers

    CAS number
    161017-00-1

    Molecular formula
    C31H30O8

    SMILES
    CC(=CCC1=C2C(=C(C3=C1OC4=C5C(=O)CC(C5=C(C=C4C3=O)C(=C)C)(C(=O)OC)O)O)C=CC(O2)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 43.73%
    Sweet 43.57%
    Woody 36.88%
    Dry 34.05%
    Floral 32.56%
    Spicy 29.91%
    Powdery 29.65%
    Herbal 29.57%
    Musk 27.96%
    Citrus 25.94%

     

    Flavor
    Bitter 92.78%
    Odorless 22.13%
    Bland 21.42%
    Cedarleaf 19.41%
    Parsley 18.91%
    Lovage 18.8%
    Heather 18.18%
    Broom 18.1%
    Ripe apricot 17.96%
    Red fruit 17.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    6.99 (neutral)

    Molecular weight
    530.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1775°C

    Melting point expt.

    • 57 - 59 °C

    Flash point

    • 266.69 ˚C est.

  • Synonyms

    • Artonin Q
    • CHEBI:190061
    • DTXSID001099010
    • 10H-Cyclopenta[h]pyrano[3,2-b]xanthene-3-carboxylic acid, 1,2,3,6-tetrahydro-3,7-dihydroxy-10,10-dimethyl-12-(3-methyl-2-butenyl)-4-(1-methylethenyl)-1,6-dioxo-, methyl ester
    • 161017-00-1
    • methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-enyl)-5,12-dioxo-9-prop-1-en-2-yl-2,19-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),3,8,10,14,16,20-heptaene-7-carboxylate
    • 161017-00-1

  • Applications

    Artonin Q (CAS 161017-00-1) is primarily encountered in natural product research as a reference compound and potential lead in pharmaceutical discovery. It is commonly used as an intermediate or scaffold for synthesizing and exploring derivatives of xanthone-like structures, and as a tool material in isolation, purification, and analytical method development (e.g., LC-MS and NMR) for natural products. In academic and industrial research, it may be evaluated in screening assays to probe cytotoxic, antimicrobial, or antioxidant activities, and can serve as a research standard for quality control of xanthone-containing libraries, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.75
    methanol 9.84
    isopropanol 4.12
    water 0.01
    ethyl acetate 15.79
    n-propanol 6.88
    acetone 25.76
    n-butanol 4.92
    acetonitrile 13.13
    DMF 107.36
    toluene 5.12
    isobutanol 4.54
    1,4-dioxane 32.15
    methyl acetate 25.99
    THF 75.95
    2-butanone 26.62
    n-pentanol 4.7
    sec-butanol 4.46
    n-hexane 0.14
    ethylene glycol 4.5
    NMP 181.04
    cyclohexane 0.21
    DMSO 71.42
    n-butyl acetate 11.13
    n-octanol 2.42
    chloroform 74.94
    n-propyl acetate 14.69
    acetic acid 61.48
    dichloromethane 57.62
    cyclohexanone 40.19
    propylene glycol 7.16
    isopropyl acetate 10.18
    DMAc 134.15
    2-ethoxyethanol 21.93
    isopentanol 4.04
    n-heptane 0.11
    ethyl formate 14.77
    1,2-dichloroethane 27.76
    n-hexanol 3.0
    2-methoxyethanol 36.92
    isobutyl acetate 9.92
    tetrachloromethane 3.81
    n-pentyl acetate 10.46
    transcutol 43.1
    n-heptanol 2.8
    ethylbenzene 2.52
    MIBK 9.38
    2-propoxyethanol 30.94
    tert-butanol 4.51
    MTBE 3.95
    2-butoxyethanol 17.59
    propionic acid 22.6
    o-xylene 2.97
    formic acid 19.93
    diethyl ether 4.69
    m-xylene 2.74
    p-xylene 3.84
    chlorobenzene 10.86
    dimethyl carbonate 33.06
    n-octane 0.07
    formamide 24.05
    cyclopentanone 79.17
    2-pentanone 15.85
    anisole 9.95
    cyclopentyl methyl ether 14.46
    gamma-butyrolactone 109.27
    1-methoxy-2-propanol 31.07
    pyridine 39.5
    3-pentanone 14.08
    furfural 71.48
    n-dodecane 0.09
    diethylene glycol 25.9
    diisopropyl ether 1.03
    tert-amyl alcohol 4.59
    acetylacetone 30.54
    n-hexadecane 0.11
    acetophenone 17.83
    methyl propionate 26.37
    isopentyl acetate 10.71
    trichloroethylene 101.66
    n-nonanol 2.69
    cyclohexanol 5.69
    benzyl alcohol 13.12
    2-ethylhexanol 2.23
    isooctanol 2.66
    dipropyl ether 3.84
    1,2-dichlorobenzene 12.1
    ethyl lactate 14.68
    propylene carbonate 44.85
    n-methylformamide 40.73
    2-pentanol 2.76
    n-pentane 0.13
    1-propoxy-2-propanol 19.43
    1-methoxy-2-propyl acetate 24.61
    2-(2-methoxypropoxy) propanol 20.48
    mesitylene 1.32
    ε-caprolactone 44.83
    p-cymene 1.63
    epichlorohydrin 105.7
    1,1,1-trichloroethane 22.81
    2-aminoethanol 7.7
    morpholine-4-carbaldehyde 125.68
    sulfolane 160.47
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 24.43
    n-hexyl acetate 10.32
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 23.21
    sec-butyl acetate 8.86
    tert-butyl acetate 10.63
    decalin 0.21
    glycerin 18.14
    diglyme 38.96
    acrylic acid 33.75
    isopropyl myristate 3.93
    n-butyric acid 22.12
    acetyl acetate 16.33
    di(2-ethylhexyl) phthalate 8.31
    ethyl propionate 13.8
    nitromethane 109.31
    1,2-diethoxyethane 10.09
    benzonitrile 15.35
    trioctyl phosphate 5.13
    1-bromopropane 7.88
    gamma-valerolactone 138.13
    n-decanol 1.91
    triethyl phosphate 7.66
    4-methyl-2-pentanol 2.03
    propionitrile 12.01
    vinylene carbonate 46.34
    1,1,2-trichlorotrifluoroethane 106.84
    DMS 21.64
    cumene 1.67
    2-octanol 1.89
    2-hexanone 14.09
    octyl acetate 5.9
    limonene 1.86
    1,2-dimethoxyethane 36.04
    ethyl orthosilicate 6.05
    tributyl phosphate 6.24
    diacetone alcohol 21.4
    N,N-dimethylaniline 7.71
    acrylonitrile 24.65
    aniline 10.88
    1,3-propanediol 10.88
    bromobenzene 10.97
    dibromomethane 24.99
    1,1,2,2-tetrachloroethane 68.09
    2-methyl-cyclohexyl acetate 10.25
    tetrabutyl urea 10.01
    diisobutyl methanol 1.5
    2-phenylethanol 11.58
    styrene 3.51
    dioctyl adipate 9.53
    dimethyl sulfate 69.92
    ethyl butyrate 9.54
    methyl lactate 30.39
    butyl lactate 14.14
    diethyl carbonate 7.57
    propanediol butyl ether 16.46
    triethyl orthoformate 8.43
    p-tert-butyltoluene 1.46
    methyl 4-tert-butylbenzoate 17.76
    morpholine 43.26
    tert-butylamine 1.44
    n-dodecanol 1.33
    dimethoxymethane 48.76
    ethylene carbonate 31.81
    cyrene 40.63
    2-ethoxyethyl acetate 20.69
    2-ethylhexyl acetate 8.16
    1,2,4-trichlorobenzene 20.97
    4-methylpyridine 29.27
    dibutyl ether 2.64
    2,6-dimethyl-4-heptanol 1.5
    DEF 29.43
    dimethyl isosorbide 45.56
    tetrachloroethylene 31.76
    eugenol 18.42
    triacetin 23.29
    span 80 16.85
    1,4-butanediol 5.47
    1,1-dichloroethane 21.89
    2-methyl-1-pentanol 4.12
    methyl formate 38.52
    2-methyl-1-butanol 4.33
    n-decane 0.14
    butyronitrile 8.96
    3,7-dimethyl-1-octanol 2.52
    1-chlorooctane 1.18
    1-chlorotetradecane 0.52
    n-nonane 0.11
    undecane 0.11
    tert-butylcyclohexane 0.16
    cyclooctane 0.08
    cyclopentanol 11.62
    tetrahydropyran 15.18
    tert-amyl methyl ether 4.08
    2,5,8-trioxanonane 27.92
    1-hexene 0.98
    2-isopropoxyethanol 14.08
    2,2,2-trifluoroethanol 21.37
    methyl butyrate 18.19

    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