Dehydroanonaine

Overview IFRA Request a quote

  • Identifiers

    CAS number
    41679-82-7

    Molecular formula
    C17H13NO2

    SMILES
    C1CNC2=CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5

    Safety labels

  • Odor profile

    Fragrance
    Animal 41.95%
    Floral 41.55%
    Fruity 32.93%
    Musk 26.75%
    Sweet 25.58%
    Phenolic 24.88%
    Powdery 24.57%
    Odorless 21.54%
    Spicy 20.6%
    Honey 19.83%

     

    Flavor
    Bitter 95.69%
    Animal 20.88%
    Very strong 18.53%
    Indole 18.34%
    Cereal 17.61%
    Cedarleaf 17.45%
    Alkaline 17.43%
    Moth ball 16.68%
    Rotten 16.66%
    Sweet-like 16.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.99 (weak acid)

    Molecular weight
    263.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    641°C

    Flash point

    • 225.34 ˚C est.

  • Synonyms

    • Dehydroanonaine
    • 41679-82-7
    • SCHEMBL17904709
    • CHEBI:186609
    • DTXSID001189413
    • NSC785156
    • NSC-785156
    • FD165744
    • 6,7-Dihydro-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline
    • 6,7-Dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline
    • 3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaene
    • 41679-82-7

  • Applications

    Dehydroanonaine (CAS 41679-82-7) is primarily encountered in natural product research and is used as a research chemical and a starting material for organic synthesis; in industry, it is commonly evaluated as a core scaffold or a precursor for the synthesis of more complex alkaloids and heterocyclic compounds. It may be used in pharmaceutical and medicinal chemistry studies as a lead-like structure or building block for SAR exploration, and as an analytical reference for alkaloid profiling by chromatographic methods. In natural product chemistry and isolation workflows, it can be used to calibrate extraction procedures and to study structure-activity relationships. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.41
    methanol 2.24
    isopropanol 1.7
    water 0.01
    ethyl acetate 5.5
    n-propanol 2.36
    acetone 10.45
    n-butanol 2.54
    acetonitrile 2.25
    DMF 32.88
    toluene 4.61
    isobutanol 2.0
    1,4-dioxane 15.69
    methyl acetate 5.71
    THF 26.43
    2-butanone 8.93
    n-pentanol 3.47
    sec-butanol 1.08
    n-hexane 0.1
    ethylene glycol 2.45
    NMP 31.78
    cyclohexane 0.33
    DMSO 24.33
    n-butyl acetate 9.37
    n-octanol 5.82
    chloroform 18.63
    n-propyl acetate 9.15
    acetic acid 6.26
    dichloromethane 21.75
    cyclohexanone 26.48
    propylene glycol 1.07
    isopropyl acetate 6.17
    DMAc 32.0
    2-ethoxyethanol 9.19
    isopentanol 3.66
    n-heptane 0.41
    ethyl formate 8.55
    1,2-dichloroethane 17.64
    n-hexanol 5.71
    2-methoxyethanol 12.32
    isobutyl acetate 10.29
    tetrachloromethane 2.09
    n-pentyl acetate 13.97
    transcutol 19.61
    n-heptanol 7.11
    ethylbenzene 4.2
    MIBK 8.24
    2-propoxyethanol 17.55
    tert-butanol 2.23
    MTBE 1.55
    2-butoxyethanol 15.78
    propionic acid 3.83
    o-xylene 4.04
    formic acid 3.26
    diethyl ether 2.28
    m-xylene 4.4
    p-xylene 6.56
    chlorobenzene 9.0
    dimethyl carbonate 9.3
    n-octane 0.47
    formamide 6.66
    cyclopentanone 33.92
    2-pentanone 8.25
    anisole 8.7
    cyclopentyl methyl ether 7.91
    gamma-butyrolactone 29.6
    1-methoxy-2-propanol 7.48
    pyridine 24.13
    3-pentanone 6.38
    furfural 39.17
    n-dodecane 0.73
    diethylene glycol 16.37
    diisopropyl ether 1.4
    tert-amyl alcohol 1.5
    acetylacetone 14.86
    n-hexadecane 0.87
    acetophenone 16.2
    methyl propionate 6.67
    isopentyl acetate 12.45
    trichloroethylene 36.62
    n-nonanol 6.76
    cyclohexanol 3.43
    benzyl alcohol 11.05
    2-ethylhexanol 5.76
    isooctanol 6.79
    dipropyl ether 4.59
    1,2-dichlorobenzene 11.65
    ethyl lactate 7.06
    propylene carbonate 16.19
    n-methylformamide 10.07
    2-pentanol 1.28
    n-pentane 0.1
    1-propoxy-2-propanol 9.18
    1-methoxy-2-propyl acetate 12.95
    2-(2-methoxypropoxy) propanol 14.09
    mesitylene 3.2
    ε-caprolactone 18.41
    p-cymene 5.31
    epichlorohydrin 35.41
    1,1,1-trichloroethane 8.07
    2-aminoethanol 2.99
    morpholine-4-carbaldehyde 34.49
    sulfolane 36.99
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 9.37
    n-hexyl acetate 13.74
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 17.4
    sec-butyl acetate 6.74
    tert-butyl acetate 7.12
    decalin 0.6
    glycerin 4.81
    diglyme 31.14
    acrylic acid 6.1
    isopropyl myristate 7.87
    n-butyric acid 6.69
    acetyl acetate 7.19
    di(2-ethylhexyl) phthalate 10.44
    ethyl propionate 7.17
    nitromethane 12.88
    1,2-diethoxyethane 10.04
    benzonitrile 14.55
    trioctyl phosphate 8.24
    1-bromopropane 4.12
    gamma-valerolactone 46.18
    n-decanol 5.57
    triethyl phosphate 8.18
    4-methyl-2-pentanol 2.1
    propionitrile 3.79
    vinylene carbonate 19.06
    1,1,2-trichlorotrifluoroethane 27.78
    DMS 12.75
    cumene 4.12
    2-octanol 4.42
    2-hexanone 10.69
    octyl acetate 9.45
    limonene 5.0
    1,2-dimethoxyethane 21.7
    ethyl orthosilicate 7.75
    tributyl phosphate 8.24
    diacetone alcohol 9.56
    N,N-dimethylaniline 8.25
    acrylonitrile 7.52
    aniline 6.61
    1,3-propanediol 4.86
    bromobenzene 9.32
    dibromomethane 10.14
    1,1,2,2-tetrachloroethane 25.57
    2-methyl-cyclohexyl acetate 13.19
    tetrabutyl urea 12.94
    diisobutyl methanol 3.78
    2-phenylethanol 14.81
    styrene 4.61
    dioctyl adipate 12.19
    dimethyl sulfate 15.47
    ethyl butyrate 8.81
    methyl lactate 6.71
    butyl lactate 10.52
    diethyl carbonate 8.04
    propanediol butyl ether 8.39
    triethyl orthoformate 8.89
    p-tert-butyltoluene 4.33
    methyl 4-tert-butylbenzoate 17.64
    morpholine 14.93
    tert-butylamine 1.11
    n-dodecanol 4.62
    dimethoxymethane 18.71
    ethylene carbonate 14.61
    cyrene 20.56
    2-ethoxyethyl acetate 18.07
    2-ethylhexyl acetate 10.17
    1,2,4-trichlorobenzene 14.0
    4-methylpyridine 15.98
    dibutyl ether 5.59
    2,6-dimethyl-4-heptanol 3.78
    DEF 12.49
    dimethyl isosorbide 27.11
    tetrachloroethylene 19.79
    eugenol 19.07
    triacetin 15.27
    span 80 11.41
    1,4-butanediol 2.82
    1,1-dichloroethane 6.59
    2-methyl-1-pentanol 4.3
    methyl formate 10.59
    2-methyl-1-butanol 2.32
    n-decane 0.99
    butyronitrile 4.48
    3,7-dimethyl-1-octanol 5.57
    1-chlorooctane 4.53
    1-chlorotetradecane 2.58
    n-nonane 0.71
    undecane 0.83
    tert-butylcyclohexane 0.49
    cyclooctane 0.23
    cyclopentanol 4.12
    tetrahydropyran 8.87
    tert-amyl methyl ether 1.65
    2,5,8-trioxanonane 25.54
    1-hexene 0.78
    2-isopropoxyethanol 7.54
    2,2,2-trifluoroethanol 3.83
    methyl butyrate 10.61

    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