Anonaine

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  • Identifiers

    CAS number
    1862-41-5

    Molecular formula
    C17H15NO2

    SMILES
    C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5

    Safety labels

  • Odor profile

    Fragrance
    Animal 44.74%
    Floral 32.26%
    Odorless 28.82%
    Sweet 24.56%
    Phenolic 22.72%
    Spicy 21.91%
    Powdery 20.42%
    Musk 19.26%
    Honey 18.24%
    Fruity 17.02%

     

    Flavor
    Bitter 94.01%
    Animal 23.26%
    Alkaline 18.64%
    Very strong 18.58%
    Indole 18.54%
    Cereal 18.3%
    Cedarleaf 18.11%
    Sweet-like 17.24%
    Shrimp 17.14%
    Naphthalic 17.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.82 (neutral)

    Molecular weight
    265.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    553°C

    Flash point

    • 211.44 ˚C est.

  • Synonyms

    • Anonaine
    • 1862-41-5
    • (-)-Annonaine
    • DTXSID00171865
    • CHEBI:76
    • (7ar)-6,7,7a,8-tetrahydro-5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
    • (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
    • (7aR)-6,7,7a,8-tetrahydro-5H-(1,3)benzodioxolo(6,5,4-de)benzo(g)quinoline
    • (12R)-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaene
    • RefChem:112916
    • DTXCID6094356
    • (-)-Anonaine
    • Anonain
    • 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline,6,7,7a,8-tetrahydro-, (7aR)-
    • CHEMBL401798
    • 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-, (R)-
    • (R)-6,7,7a,8-Tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline
    • orb1684762
    • SCHEMBL15800856
    • SCHEMBL30049091
    • HY-N7227
    • BDBM50202322
    • AKOS040760272
    • EBC-615484
    • FS-7210
    • DA-68931
    • CS-0106667
    • C09339
    • E88868
    • Q15410275
    • (7aR)-6,7,7a,8-Tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
    • (R)-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline
    • 6,7,7a,8-Tetrahydro-5H-benzo[g][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-de]quinoline
    • (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),14(19),15,17-hexaene
    • 3,5-Dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
    • 1862-41-5

  • Applications

    Anonaine (CAS 1862-41-5) is a natural aporphine alkaloid that is primarily encountered in pharmaceutical and natural-products research as a scaffold for synthesis of related compounds and as a building block for analogs. In industrial and academic settings, it is commonly used as an intermediate or building block in the synthesis of related aporphine alkaloids. It also serves as a reference material in analytical chemistry and method development for alkaloid analysis. In natural-products chemistry, isolations from plant sources and structural characterization of Anonaine are routine, and the compound may be evaluated for biological activity in exploratory studies, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.9
    methanol 4.17
    isopropanol 2.28
    water 0.04
    ethyl acetate 6.36
    n-propanol 2.92
    acetone 11.29
    n-butanol 3.52
    acetonitrile 3.28
    DMF 40.39
    toluene 4.63
    isobutanol 2.64
    1,4-dioxane 17.72
    methyl acetate 6.31
    THF 22.57
    2-butanone 8.8
    n-pentanol 4.19
    sec-butanol 1.15
    n-hexane 0.06
    ethylene glycol 5.61
    NMP 29.19
    cyclohexane 0.28
    DMSO 31.49
    n-butyl acetate 9.29
    n-octanol 4.77
    chloroform 29.39
    n-propyl acetate 8.43
    acetic acid 10.43
    dichloromethane 30.13
    cyclohexanone 30.43
    propylene glycol 1.93
    isopropyl acetate 6.58
    DMAc 34.72
    2-ethoxyethanol 13.27
    isopentanol 5.14
    n-heptane 0.28
    ethyl formate 12.51
    1,2-dichloroethane 19.72
    n-hexanol 6.35
    2-methoxyethanol 20.96
    isobutyl acetate 10.06
    tetrachloromethane 3.32
    n-pentyl acetate 11.59
    transcutol 24.78
    n-heptanol 7.1
    ethylbenzene 3.29
    MIBK 8.63
    2-propoxyethanol 22.45
    tert-butanol 3.05
    MTBE 1.25
    2-butoxyethanol 18.59
    propionic acid 5.66
    o-xylene 4.03
    formic acid 7.82
    diethyl ether 1.78
    m-xylene 4.6
    p-xylene 5.32
    chlorobenzene 11.6
    dimethyl carbonate 10.49
    n-octane 0.27
    formamide 13.11
    cyclopentanone 33.55
    2-pentanone 8.9
    anisole 7.57
    cyclopentyl methyl ether 6.81
    gamma-butyrolactone 32.33
    1-methoxy-2-propanol 12.06
    pyridine 24.51
    3-pentanone 6.3
    furfural 50.95
    n-dodecane 0.47
    diethylene glycol 28.09
    diisopropyl ether 1.18
    tert-amyl alcohol 1.6
    acetylacetone 16.8
    n-hexadecane 0.56
    acetophenone 15.47
    methyl propionate 7.18
    isopentyl acetate 11.69
    trichloroethylene 46.08
    n-nonanol 5.77
    cyclohexanol 4.54
    benzyl alcohol 13.62
    2-ethylhexanol 5.62
    isooctanol 6.69
    dipropyl ether 3.41
    1,2-dichlorobenzene 14.29
    ethyl lactate 8.93
    propylene carbonate 19.75
    n-methylformamide 15.69
    2-pentanol 1.6
    n-pentane 0.08
    1-propoxy-2-propanol 11.3
    1-methoxy-2-propyl acetate 14.14
    2-(2-methoxypropoxy) propanol 15.16
    mesitylene 3.24
    ε-caprolactone 20.51
    p-cymene 4.89
    epichlorohydrin 39.8
    1,1,1-trichloroethane 9.91
    2-aminoethanol 5.35
    morpholine-4-carbaldehyde 38.51
    sulfolane 43.63
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 7.75
    n-hexyl acetate 10.77
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 19.2
    sec-butyl acetate 6.14
    tert-butyl acetate 7.19
    decalin 0.47
    glycerin 10.1
    diglyme 34.01
    acrylic acid 9.5
    isopropyl myristate 6.47
    n-butyric acid 10.31
    acetyl acetate 8.45
    di(2-ethylhexyl) phthalate 10.69
    ethyl propionate 6.73
    nitromethane 19.29
    1,2-diethoxyethane 8.94
    benzonitrile 17.98
    trioctyl phosphate 8.28
    1-bromopropane 3.71
    gamma-valerolactone 52.72
    n-decanol 4.71
    triethyl phosphate 8.23
    4-methyl-2-pentanol 2.57
    propionitrile 4.79
    vinylene carbonate 25.41
    1,1,2-trichlorotrifluoroethane 40.43
    DMS 11.86
    cumene 3.34
    2-octanol 3.72
    2-hexanone 9.22
    octyl acetate 8.09
    limonene 4.54
    1,2-dimethoxyethane 21.55
    ethyl orthosilicate 7.68
    tributyl phosphate 8.03
    diacetone alcohol 11.39
    N,N-dimethylaniline 7.15
    acrylonitrile 10.39
    aniline 8.92
    1,3-propanediol 9.13
    bromobenzene 10.95
    dibromomethane 12.75
    1,1,2,2-tetrachloroethane 33.68
    2-methyl-cyclohexyl acetate 12.29
    tetrabutyl urea 12.2
    diisobutyl methanol 3.62
    2-phenylethanol 16.58
    styrene 3.78
    dioctyl adipate 10.77
    dimethyl sulfate 18.49
    ethyl butyrate 8.7
    methyl lactate 10.3
    butyl lactate 11.87
    diethyl carbonate 8.17
    propanediol butyl ether 10.6
    triethyl orthoformate 8.84
    p-tert-butyltoluene 3.97
    methyl 4-tert-butylbenzoate 17.12
    morpholine 16.24
    tert-butylamine 1.29
    n-dodecanol 3.86
    dimethoxymethane 21.85
    ethylene carbonate 19.32
    cyrene 24.27
    2-ethoxyethyl acetate 16.56
    2-ethylhexyl acetate 9.16
    1,2,4-trichlorobenzene 16.81
    4-methylpyridine 17.76
    dibutyl ether 3.92
    2,6-dimethyl-4-heptanol 3.62
    DEF 12.4
    dimethyl isosorbide 27.6
    tetrachloroethylene 25.81
    eugenol 19.94
    triacetin 13.81
    span 80 12.46
    1,4-butanediol 5.18
    1,1-dichloroethane 8.22
    2-methyl-1-pentanol 5.03
    methyl formate 16.57
    2-methyl-1-butanol 2.95
    n-decane 0.61
    butyronitrile 5.72
    3,7-dimethyl-1-octanol 5.18
    1-chlorooctane 3.01
    1-chlorotetradecane 1.82
    n-nonane 0.41
    undecane 0.52
    tert-butylcyclohexane 0.34
    cyclooctane 0.19
    cyclopentanol 4.92
    tetrahydropyran 7.8
    tert-amyl methyl ether 1.32
    2,5,8-trioxanonane 27.88
    1-hexene 0.45
    2-isopropoxyethanol 9.62
    2,2,2-trifluoroethanol 7.75
    methyl butyrate 10.19

    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