Aristolodione

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  • Identifiers

    CAS number
    109771-09-7

    Molecular formula
    C18H13NO4

    SMILES
    CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)O)C(=O)C1=O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 40.66%
    Sweet 37.1%
    Fruity 31.52%
    Phenolic 30.36%
    Powdery 30.15%
    Vanilla 29.08%
    Burnt 24.81%
    Dry 24.66%
    Musk 23.96%
    Milky 23.86%

     

    Flavor
    Bitter 96.01%
    Odorless 25.8%
    Bland 20.56%
    Sweet-like 19.08%
    Cedarleaf 19.02%
    Lovage 18.69%
    Nitrile 18.36%
    Very strong 18.28%
    Parsley 18.16%
    Indole 18.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.76 (neutral)

    Molecular weight
    307.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    780°C

    Melting point expt.

    • 273 - 276 °C

    Flash point

    • 250.6 ˚C est.

  • Synonyms

    • Aristolodione
    • 109771-09-7
    • 4H-Dibenzo[de,g]quinoline-4,5(6H)-dione,2-hydroxy-1-methoxy-6-methyl-
    • 2-hydroxy-1-methoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione
    • Piperadione
    • orb1990535
    • DTXSID30149032
    • CHEBI:174938
    • AKOS040736344
    • 15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
    • 15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
    • 109771-09-7

  • Applications

    Aristolodione (CAS 109771-09-7) is primarily used as an intermediate or building block in organic synthesis, enabling the preparation of heterocyclic compounds and natural product analogs; it is used as a research reagent in pharmaceutical research and natural product studies; it can serve as a starting material for transformations that generate related ketone derivatives; in academic and industrial R&D, it is evaluated for structure-activity relationship investigations of aristolochia-derived scaffolds; and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.21
    methanol 0.22
    isopropanol 0.14
    water 0.0
    ethyl acetate 0.69
    n-propanol 0.16
    acetone 0.78
    n-butanol 0.16
    acetonitrile 0.38
    DMF 5.64
    toluene 0.66
    isobutanol 0.14
    1,4-dioxane 1.96
    methyl acetate 0.85
    THF 3.44
    2-butanone 0.93
    n-pentanol 0.18
    sec-butanol 0.1
    n-hexane 0.01
    ethylene glycol 0.36
    NMP 10.63
    cyclohexane 0.02
    DMSO 3.2
    n-butyl acetate 1.54
    n-octanol 0.52
    chloroform 0.91
    n-propyl acetate 1.18
    acetic acid 1.48
    dichloromethane 1.51
    cyclohexanone 3.23
    propylene glycol 0.11
    isopropyl acetate 0.91
    DMAc 8.95
    2-ethoxyethanol 1.4
    isopentanol 0.27
    n-heptane 0.02
    ethyl formate 0.76
    1,2-dichloroethane 1.51
    n-hexanol 0.39
    2-methoxyethanol 2.08
    isobutyl acetate 0.99
    tetrachloromethane 0.19
    n-pentyl acetate 2.74
    transcutol 5.97
    n-heptanol 0.81
    ethylbenzene 0.57
    MIBK 0.89
    2-propoxyethanol 3.11
    tert-butanol 0.26
    MTBE 0.19
    2-butoxyethanol 3.55
    propionic acid 0.65
    o-xylene 0.72
    formic acid 1.42
    diethyl ether 0.23
    m-xylene 0.6
    p-xylene 0.7
    chlorobenzene 0.88
    dimethyl carbonate 2.58
    n-octane 0.02
    formamide 2.56
    cyclopentanone 4.25
    2-pentanone 0.71
    anisole 1.38
    cyclopentyl methyl ether 1.03
    gamma-butyrolactone 5.68
    1-methoxy-2-propanol 1.25
    pyridine 4.04
    3-pentanone 0.74
    furfural 8.57
    n-dodecane 0.03
    diethylene glycol 3.77
    diisopropyl ether 0.12
    tert-amyl alcohol 0.21
    acetylacetone 2.41
    n-hexadecane 0.04
    acetophenone 3.46
    methyl propionate 1.08
    isopentyl acetate 2.04
    trichloroethylene 3.9
    n-nonanol 0.71
    cyclohexanol 0.36
    benzyl alcohol 1.74
    2-ethylhexanol 0.53
    isooctanol 0.84
    dipropyl ether 0.51
    1,2-dichlorobenzene 1.66
    ethyl lactate 1.38
    propylene carbonate 3.03
    n-methylformamide 1.76
    2-pentanol 0.1
    n-pentane 0.01
    1-propoxy-2-propanol 1.95
    1-methoxy-2-propyl acetate 3.81
    2-(2-methoxypropoxy) propanol 4.09
    mesitylene 0.41
    ε-caprolactone 3.26
    p-cymene 0.89
    epichlorohydrin 4.94
    1,1,1-trichloroethane 0.61
    2-aminoethanol 0.34
    morpholine-4-carbaldehyde 10.42
    sulfolane 9.19
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.13
    n-hexyl acetate 2.28
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.45
    sec-butyl acetate 0.92
    tert-butyl acetate 1.44
    decalin 0.04
    glycerin 0.88
    diglyme 10.56
    acrylic acid 1.41
    isopropyl myristate 1.1
    n-butyric acid 0.77
    acetyl acetate 1.32
    di(2-ethylhexyl) phthalate 2.37
    ethyl propionate 1.08
    nitromethane 3.42
    1,2-diethoxyethane 1.94
    benzonitrile 2.34
    trioctyl phosphate 1.5
    1-bromopropane 0.29
    gamma-valerolactone 8.74
    n-decanol 0.52
    triethyl phosphate 2.15
    4-methyl-2-pentanol 0.18
    propionitrile 0.53
    vinylene carbonate 3.88
    1,1,2-trichlorotrifluoroethane 7.31
    DMS 4.09
    cumene 0.52
    2-octanol 0.45
    2-hexanone 1.07
    octyl acetate 1.46
    limonene 0.75
    1,2-dimethoxyethane 3.85
    ethyl orthosilicate 1.94
    tributyl phosphate 1.57
    diacetone alcohol 2.19
    N,N-dimethylaniline 1.66
    acrylonitrile 1.42
    aniline 1.31
    1,3-propanediol 0.55
    bromobenzene 0.83
    dibromomethane 0.66
    1,1,2,2-tetrachloroethane 2.49
    2-methyl-cyclohexyl acetate 2.59
    tetrabutyl urea 2.82
    diisobutyl methanol 0.45
    2-phenylethanol 2.97
    styrene 0.62
    dioctyl adipate 2.17
    dimethyl sulfate 6.03
    ethyl butyrate 1.58
    methyl lactate 1.79
    butyl lactate 2.63
    diethyl carbonate 1.7
    propanediol butyl ether 1.92
    triethyl orthoformate 1.97
    p-tert-butyltoluene 0.77
    methyl 4-tert-butylbenzoate 5.62
    morpholine 2.08
    tert-butylamine 0.13
    n-dodecanol 0.38
    dimethoxymethane 3.06
    ethylene carbonate 2.6
    cyrene 5.67
    2-ethoxyethyl acetate 4.81
    2-ethylhexyl acetate 1.77
    1,2,4-trichlorobenzene 2.52
    4-methylpyridine 2.57
    dibutyl ether 0.57
    2,6-dimethyl-4-heptanol 0.45
    DEF 2.26
    dimethyl isosorbide 9.15
    tetrachloroethylene 2.59
    eugenol 6.46
    triacetin 4.29
    span 80 2.85
    1,4-butanediol 0.28
    1,1-dichloroethane 0.4
    2-methyl-1-pentanol 0.31
    methyl formate 1.73
    2-methyl-1-butanol 0.19
    n-decane 0.04
    butyronitrile 0.39
    3,7-dimethyl-1-octanol 0.59
    1-chlorooctane 0.3
    1-chlorotetradecane 0.15
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 0.39
    tetrahydropyran 0.77
    tert-amyl methyl ether 0.26
    2,5,8-trioxanonane 7.85
    1-hexene 0.06
    2-isopropoxyethanol 1.23
    2,2,2-trifluoroethanol 1.37
    methyl butyrate 1.44

    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