Bicyclomahanimbicine

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  • Identifiers

    CAS number
    28613-80-1

    Molecular formula
    C23H25NO

    SMILES
    CC1=CC2=C(C=C1)NC3=C2C=CC4=C3C5C6C(C5(C)C)CCC6(O4)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 56.71%
    Musk 46.95%
    Floral 45.4%
    Animal 39.52%
    Powdery 28.38%
    Neroli 27.74%
    Amber 27.41%
    Sweet 26.24%
    Dry 24.35%
    Rose 23.16%

     

    Flavor
    Bitter 86.29%
    Very strong 20.58%
    Cedarleaf 20.52%
    Indole 20.19%
    Cereal 19.05%
    Ripe apricot 19.0%
    Sweet-like 18.93%
    Patchouli 18.81%
    Red fruit 18.78%
    Parsley 18.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    8.02 (weak base)

    Molecular weight
    331.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    710°C

    Melting point expt.

    • 218 °C

    Flash point

    • 197.47 ˚C est.

  • Synonyms

    • Bicyclomahanimbicine
    • CHEBI:179462
    • DTXSID501111186
    • 1,2,2a,10,10c,11,11a,11b-Octahydro-2a,7,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene
    • 1,2,2a,10,10c,11,11a,11b-Octahydro-2a,7,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9CI
    • 28613-80-1
    • 8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene
    • 28613-80-1

  • Applications

    Bicyclomahanimbicine (CAS 28613-80-1) is primarily used as a synthetic intermediate and building block in medicinal chemistry, supporting the design and synthesis of nitrogen-containing heterocyclic scaffolds and related derivatives to explore structure–activity relationships. It is commonly employed in pharmaceutical and academic research to prepare and evaluate related compounds, and may serve as a reference material or starting point for analytical method development (e.g., LC/GC). In some cases it is evaluated as a specialized precursor in chemical manufacturing workflows, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.24
    methanol 15.63
    isopropanol 24.75
    water 0.06
    ethyl acetate 72.96
    n-propanol 29.72
    acetone 90.16
    n-butanol 38.38
    acetonitrile 16.82
    DMF 125.02
    toluene 35.04
    isobutanol 31.61
    1,4-dioxane 134.98
    methyl acetate 66.78
    THF 219.18
    2-butanone 97.05
    n-pentanol 32.05
    sec-butanol 19.18
    n-hexane 2.02
    ethylene glycol 5.67
    NMP 73.52
    cyclohexane 3.27
    DMSO 44.5
    n-butyl acetate 112.9
    n-octanol 29.74
    chloroform 131.96
    n-propyl acetate 83.25
    acetic acid 23.63
    dichloromethane 99.35
    cyclohexanone 134.37
    propylene glycol 6.96
    isopropyl acetate 78.92
    DMAc 141.15
    2-ethoxyethanol 61.24
    isopentanol 45.96
    n-heptane 2.34
    ethyl formate 37.01
    1,2-dichloroethane 69.29
    n-hexanol 52.64
    2-methoxyethanol 71.52
    isobutyl acetate 117.52
    tetrachloromethane 14.07
    n-pentyl acetate 104.35
    transcutol 207.09
    n-heptanol 37.42
    ethylbenzene 19.05
    MIBK 88.7
    2-propoxyethanol 138.54
    tert-butanol 25.12
    MTBE 47.35
    2-butoxyethanol 91.05
    propionic acid 24.15
    o-xylene 19.66
    formic acid 7.0
    diethyl ether 49.3
    m-xylene 28.22
    p-xylene 33.7
    chlorobenzene 51.93
    dimethyl carbonate 49.51
    n-octane 2.02
    formamide 12.68
    cyclopentanone 151.71
    2-pentanone 95.39
    anisole 56.46
    cyclopentyl methyl ether 67.3
    gamma-butyrolactone 122.53
    1-methoxy-2-propanol 69.42
    pyridine 88.89
    3-pentanone 72.06
    furfural 103.66
    n-dodecane 2.34
    diethylene glycol 72.29
    diisopropyl ether 20.98
    tert-amyl alcohol 20.65
    acetylacetone 113.19
    n-hexadecane 2.81
    acetophenone 70.19
    methyl propionate 67.71
    isopentyl acetate 139.98
    trichloroethylene 139.38
    n-nonanol 32.64
    cyclohexanol 29.79
    benzyl alcohol 50.8
    2-ethylhexanol 36.17
    isooctanol 36.26
    dipropyl ether 35.47
    1,2-dichlorobenzene 48.87
    ethyl lactate 38.92
    propylene carbonate 76.76
    n-methylformamide 33.0
    2-pentanol 23.85
    n-pentane 2.2
    1-propoxy-2-propanol 83.48
    1-methoxy-2-propyl acetate 139.98
    2-(2-methoxypropoxy) propanol 85.54
    mesitylene 17.02
    ε-caprolactone 115.35
    p-cymene 19.83
    epichlorohydrin 154.4
    1,1,1-trichloroethane 58.11
    2-aminoethanol 12.88
    morpholine-4-carbaldehyde 146.16
    sulfolane 94.06
    2,2,4-trimethylpentane 2.37
    2-methyltetrahydrofuran 91.15
    n-hexyl acetate 113.06
    isooctane 2.4
    2-(2-butoxyethoxy)ethanol 106.91
    sec-butyl acetate 74.76
    tert-butyl acetate 79.43
    decalin 3.35
    glycerin 14.72
    diglyme 173.9
    acrylic acid 22.22
    isopropyl myristate 47.02
    n-butyric acid 54.09
    acetyl acetate 52.26
    di(2-ethylhexyl) phthalate 50.65
    ethyl propionate 66.58
    nitromethane 55.5
    1,2-diethoxyethane 106.48
    benzonitrile 55.94
    trioctyl phosphate 35.74
    1-bromopropane 39.92
    gamma-valerolactone 239.02
    n-decanol 24.65
    triethyl phosphate 38.67
    4-methyl-2-pentanol 26.26
    propionitrile 32.5
    vinylene carbonate 89.16
    1,1,2-trichlorotrifluoroethane 80.63
    DMS 106.86
    cumene 17.3
    2-octanol 25.99
    2-hexanone 86.68
    octyl acetate 57.15
    limonene 21.7
    1,2-dimethoxyethane 137.43
    ethyl orthosilicate 38.9
    tributyl phosphate 42.39
    diacetone alcohol 70.74
    N,N-dimethylaniline 35.27
    acrylonitrile 37.55
    aniline 40.96
    1,3-propanediol 31.39
    bromobenzene 53.15
    dibromomethane 60.95
    1,1,2,2-tetrachloroethane 98.02
    2-methyl-cyclohexyl acetate 76.34
    tetrabutyl urea 57.74
    diisobutyl methanol 21.82
    2-phenylethanol 75.41
    styrene 22.3
    dioctyl adipate 59.4
    dimethyl sulfate 58.25
    ethyl butyrate 68.21
    methyl lactate 37.21
    butyl lactate 68.85
    diethyl carbonate 49.17
    propanediol butyl ether 58.94
    triethyl orthoformate 58.08
    p-tert-butyltoluene 19.04
    methyl 4-tert-butylbenzoate 75.16
    morpholine 120.71
    tert-butylamine 14.02
    n-dodecanol 18.71
    dimethoxymethane 129.56
    ethylene carbonate 75.72
    cyrene 68.43
    2-ethoxyethyl acetate 157.28
    2-ethylhexyl acetate 113.9
    1,2,4-trichlorobenzene 61.76
    4-methylpyridine 94.39
    dibutyl ether 43.36
    2,6-dimethyl-4-heptanol 21.82
    DEF 76.37
    dimethyl isosorbide 127.4
    tetrachloroethylene 63.1
    eugenol 79.55
    triacetin 102.89
    span 80 60.14
    1,4-butanediol 15.39
    1,1-dichloroethane 59.26
    2-methyl-1-pentanol 40.18
    methyl formate 32.71
    2-methyl-1-butanol 36.36
    n-decane 3.78
    butyronitrile 39.44
    3,7-dimethyl-1-octanol 35.2
    1-chlorooctane 18.57
    1-chlorotetradecane 8.65
    n-nonane 2.82
    undecane 2.88
    tert-butylcyclohexane 3.38
    cyclooctane 1.59
    cyclopentanol 26.26
    tetrahydropyran 98.73
    tert-amyl methyl ether 34.35
    2,5,8-trioxanonane 114.33
    1-hexene 10.83
    2-isopropoxyethanol 62.42
    2,2,2-trifluoroethanol 14.71
    methyl butyrate 83.66

    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