Bicyclomahanimbine

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  • Identifiers

    CAS number
    31077-94-8

    Molecular formula
    C23H25NO

    SMILES
    CC1=CC2=C(C3=C1OC4(CCC5C4C3C5(C)C)C)NC6=CC=CC=C62

    Safety labels

  • Odor profile

    Fragrance
    Fruity 53.69%
    Musk 48.77%
    Floral 38.37%
    Animal 37.53%
    Amber 28.93%
    Powdery 28.6%
    Sweet 26.57%
    Dry 25.63%
    Neroli 24.45%
    Woody 22.95%

     

    Flavor
    Bitter 84.9%
    Cedarleaf 20.85%
    Very strong 20.75%
    Indole 20.43%
    Cereal 19.34%
    Ripe apricot 19.23%
    Patchouli 19.14%
    Sweet-like 19.04%
    Parsley 19.01%
    Red fruit 18.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.59 (neutral)

    Molecular weight
    331.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    734°C

    Melting point expt.

    • 145 °C

    Flash point

    • 184.35 ˚C est.

  • Synonyms

    • Bicyclomahanimbine
    • 31077-94-8
    • 1,2,2a,10,10c,11,11a,11b-Octahydro-2a,4,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9CI
    • 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0^{2,14}.0^{3,11}.0^{5,10}.0^{19,21}]henicosa-2,5,7,9,11,13-hexaene
    • 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5,7,9,12-hexaene
    • 1,2,2a,10,10C,11,11a,11b-Octahydro-2a,4,11,11-tetramethyl-3-oxa-10-azacyclobut(3,4)indeno(5,6-a)fluorene, 9ci
    • 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo(14.4.1.0^(2,14).0^(3,11).0^(5,10).0^(19,21))henicosa-2,5,7,9,11,13-hexaene
    • 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo(14.4.1.02,14.03,11.05,10.019,21)henicosa-2(14),3(11),5,7,9,12-hexaene
    • RefChem:119749
    • SCHEMBL31186358
    • CHEBI:179460
    • DTXSID401315876
    • 2a,4,11,11-Tetramethyl-1,2,2a,10,10c,11,11a,11b-octahydro-3-oxa-10-azacyclobuta[3,4]indeno[5,6-a]fluorene
    • 31077-94-8

  • Applications

    Bicyclomahanimbine, CAS 31077-94-8, is primarily encountered as a synthetic intermediate or as a natural-product-derived scaffold used in chemical research. In industry, it is commonly evaluated as an intermediate in organic synthesis for pharmaceutical and agrochemical lead compounds, serving as a building block for SAR studies. It may be used as a reference standard or research reagent in natural product and medicinal chemistry programs. In addition, it has been explored as a scaffold for asymmetric synthesis. Its handling and use are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.22
    methanol 10.54
    isopropanol 19.6
    water 0.04
    ethyl acetate 51.83
    n-propanol 26.5
    acetone 67.93
    n-butanol 34.46
    acetonitrile 12.15
    DMF 88.5
    toluene 43.25
    isobutanol 27.73
    1,4-dioxane 108.87
    methyl acetate 49.25
    THF 167.78
    2-butanone 89.32
    n-pentanol 31.73
    sec-butanol 18.08
    n-hexane 2.04
    ethylene glycol 3.76
    NMP 76.02
    cyclohexane 3.33
    DMSO 34.18
    n-butyl acetate 95.58
    n-octanol 31.74
    chloroform 115.83
    n-propyl acetate 69.25
    acetic acid 16.62
    dichloromethane 92.41
    cyclohexanone 131.63
    propylene glycol 5.13
    isopropyl acetate 56.76
    DMAc 112.42
    2-ethoxyethanol 49.0
    isopentanol 41.3
    n-heptane 2.51
    ethyl formate 30.11
    1,2-dichloroethane 59.36
    n-hexanol 48.82
    2-methoxyethanol 49.87
    isobutyl acetate 101.85
    tetrachloromethane 13.84
    n-pentyl acetate 101.55
    transcutol 122.45
    n-heptanol 38.53
    ethylbenzene 25.96
    MIBK 68.65
    2-propoxyethanol 106.13
    tert-butanol 20.33
    MTBE 34.47
    2-butoxyethanol 78.58
    propionic acid 20.61
    o-xylene 23.64
    formic acid 4.29
    diethyl ether 35.24
    m-xylene 31.2
    p-xylene 44.44
    chlorobenzene 56.98
    dimethyl carbonate 35.43
    n-octane 2.1
    formamide 8.1
    cyclopentanone 148.68
    2-pentanone 79.66
    anisole 61.11
    cyclopentyl methyl ether 59.0
    gamma-butyrolactone 114.64
    1-methoxy-2-propanol 47.75
    pyridine 96.57
    3-pentanone 65.7
    furfural 101.12
    n-dodecane 2.45
    diethylene glycol 50.73
    diisopropyl ether 15.99
    tert-amyl alcohol 19.2
    acetylacetone 83.8
    n-hexadecane 2.97
    acetophenone 76.92
    methyl propionate 52.02
    isopentyl acetate 124.15
    trichloroethylene 127.92
    n-nonanol 34.38
    cyclohexanol 29.02
    benzyl alcohol 57.05
    2-ethylhexanol 38.07
    isooctanol 38.51
    dipropyl ether 30.62
    1,2-dichlorobenzene 51.52
    ethyl lactate 33.43
    propylene carbonate 71.48
    n-methylformamide 23.17
    2-pentanol 21.39
    n-pentane 2.12
    1-propoxy-2-propanol 67.32
    1-methoxy-2-propyl acetate 104.36
    2-(2-methoxypropoxy) propanol 70.61
    mesitylene 18.0
    ε-caprolactone 106.84
    p-cymene 23.38
    epichlorohydrin 133.01
    1,1,1-trichloroethane 49.91
    2-aminoethanol 9.6
    morpholine-4-carbaldehyde 120.96
    sulfolane 89.97
    2,2,4-trimethylpentane 2.37
    2-methyltetrahydrofuran 80.87
    n-hexyl acetate 108.8
    isooctane 2.26
    2-(2-butoxyethoxy)ethanol 88.88
    sec-butyl acetate 64.05
    tert-butyl acetate 58.84
    decalin 3.94
    glycerin 10.11
    diglyme 134.6
    acrylic acid 19.38
    isopropyl myristate 47.13
    n-butyric acid 42.71
    acetyl acetate 37.58
    di(2-ethylhexyl) phthalate 52.39
    ethyl propionate 54.57
    nitromethane 37.79
    1,2-diethoxyethane 73.38
    benzonitrile 59.67
    trioctyl phosphate 37.19
    1-bromopropane 35.93
    gamma-valerolactone 203.72
    n-decanol 25.91
    triethyl phosphate 36.24
    4-methyl-2-pentanol 23.08
    propionitrile 26.72
    vinylene carbonate 81.0
    1,1,2-trichlorotrifluoroethane 67.45
    DMS 86.91
    cumene 22.88
    2-octanol 28.74
    2-hexanone 83.46
    octyl acetate 57.37
    limonene 23.7
    1,2-dimethoxyethane 104.62
    ethyl orthosilicate 36.83
    tributyl phosphate 40.89
    diacetone alcohol 55.54
    N,N-dimethylaniline 41.05
    acrylonitrile 31.14
    aniline 41.64
    1,3-propanediol 22.16
    bromobenzene 59.26
    dibromomethane 58.63
    1,1,2,2-tetrachloroethane 86.01
    2-methyl-cyclohexyl acetate 77.27
    tetrabutyl urea 57.87
    diisobutyl methanol 21.85
    2-phenylethanol 81.25
    styrene 30.01
    dioctyl adipate 59.24
    dimethyl sulfate 43.78
    ethyl butyrate 59.44
    methyl lactate 27.87
    butyl lactate 66.62
    diethyl carbonate 41.11
    propanediol butyl ether 53.7
    triethyl orthoformate 52.23
    p-tert-butyltoluene 21.0
    methyl 4-tert-butylbenzoate 73.98
    morpholine 94.46
    tert-butylamine 11.43
    n-dodecanol 19.59
    dimethoxymethane 88.38
    ethylene carbonate 65.08
    cyrene 71.2
    2-ethoxyethyl acetate 132.43
    2-ethylhexyl acetate 103.25
    1,2,4-trichlorobenzene 65.35
    4-methylpyridine 100.19
    dibutyl ether 37.67
    2,6-dimethyl-4-heptanol 21.85
    DEF 62.53
    dimethyl isosorbide 114.38
    tetrachloroethylene 58.26
    eugenol 79.2
    triacetin 87.2
    span 80 56.23
    1,4-butanediol 13.65
    1,1-dichloroethane 48.04
    2-methyl-1-pentanol 40.41
    methyl formate 23.52
    2-methyl-1-butanol 35.16
    n-decane 4.14
    butyronitrile 32.69
    3,7-dimethyl-1-octanol 35.22
    1-chlorooctane 20.08
    1-chlorotetradecane 9.33
    n-nonane 3.05
    undecane 3.09
    tert-butylcyclohexane 3.86
    cyclooctane 1.68
    cyclopentanol 26.36
    tetrahydropyran 82.88
    tert-amyl methyl ether 27.07
    2,5,8-trioxanonane 91.04
    1-hexene 12.0
    2-isopropoxyethanol 52.88
    2,2,2-trifluoroethanol 9.86
    methyl butyrate 72.91

    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