16-Azabicyclo10.3.1hexadeca-1(16),12,14-triene, 3-methyl-

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  • Identifiers

    CAS number
    56912-83-5

    Molecular formula
    C16H25N

    SMILES
    CC1CCCCCCCCC2=NC(=CC=C2)C1

  • Odor profile

    Fragrance
    Green 60.39%
    Earthy 57.56%
    Herbal 56.87%
    Woody 55.22%
    Animal 53.31%
    Tobacco 41.46%
    Leathery 34.48%
    Musty 32.55%
    Sweet 30.08%
    Dry 28.47%

     

    Flavor
    Earthy 30.7%
    Animal 29.57%
    Musty 28.38%
    Roasted 26.74%
    Sweet 25.02%
    Fruity 24.96%
    Woody 24.35%
    Shrimp 23.33%
    Alkaline 22.85%
    Wood 22.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    11.88 (strong base)

    Molecular weight
    231.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    323°C

    Flash point

    • 149.14 ˚C est.

  • Synonyms

    • 56912-83-5
    • 3-methyl-16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene
    • 16-Azabicyclo[10.3.1]hexadeca-1(16),12,14-triene, 3-methyl-
    • 16-Azabicyclo(10.3.1)hexadeca-1(16),12,14-triene, 3-methyl-
    • IMNKABOILQOFDL-UHFFFAOYSA-N
    • 16-Azabicyclo10.3.1hexadeca-1(16),12,14-triene,3-methyl-
    • 16-Azabicyclo10.3.1hexadeca-1(16),12,14-triene, 3-methyl-
    • 3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene

  • Applications

    16-Azabicyclo10.3.1hexadeca-1(16),12,14-triene, 3-methyl- (CAS 56912-83-5) is a rigid azabicyclic amine scaffold commonly evaluated as a chiral building block and intermediate in pharmaceutical synthesis, particularly for tropane-like or CNS-relevant frameworks; in medicinal chemistry, it serves as a scaffold for receptor-ligand exploration and lead-generation; in organic synthesis, it can function as a chiral ligand or auxiliary in asymmetric catalysis to access enantioenriched products; it may also be encountered as a specialized intermediate in fine chemical manufacturing and could be studied as a precursor to diverse azabicyclic compounds in research settings; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3032.07
    methanol 1641.22
    isopropanol 2127.34
    water 0.08
    ethyl acetate 4445.06
    n-propanol 2767.55
    acetone 5615.54
    n-butanol 2849.16
    acetonitrile 2136.62
    DMF 3200.42
    toluene 3851.87
    isobutanol 2074.59
    1,4-dioxane 6747.32
    methyl acetate 2612.26
    THF 7848.72
    2-butanone 3586.11
    n-pentanol 1785.88
    sec-butanol 1864.4
    n-hexane 1482.57
    ethylene glycol 186.07
    NMP 2601.72
    cyclohexane 3354.61
    DMSO 3201.85
    n-butyl acetate 5276.0
    n-octanol 873.55
    chloroform 9693.05
    n-propyl acetate 2541.16
    acetic acid 1712.69
    dichloromethane 9187.21
    cyclohexanone 7446.39
    propylene glycol 360.15
    isopropyl acetate 2697.98
    DMAc 2257.64
    2-ethoxyethanol 1569.88
    isopentanol 2353.95
    n-heptane 1298.32
    ethyl formate 2389.22
    1,2-dichloroethane 6142.96
    n-hexanol 3168.98
    2-methoxyethanol 2595.26
    isobutyl acetate 1827.36
    tetrachloromethane 1707.8
    n-pentyl acetate 2223.36
    transcutol 5770.05
    n-heptanol 980.16
    ethylbenzene 1290.93
    MIBK 1970.87
    2-propoxyethanol 3331.43
    tert-butanol 1760.3
    MTBE 2880.94
    2-butoxyethanol 1503.92
    propionic acid 1661.81
    o-xylene 1372.64
    formic acid 215.64
    diethyl ether 5812.78
    m-xylene 1691.71
    p-xylene 1470.61
    chlorobenzene 3785.6
    dimethyl carbonate 960.37
    n-octane 355.48
    formamide 374.83
    cyclopentanone 5519.55
    2-pentanone 4176.35
    anisole 1653.37
    cyclopentyl methyl ether 4214.71
    gamma-butyrolactone 4853.66
    1-methoxy-2-propanol 1927.3
    pyridine 6272.6
    3-pentanone 2805.2
    furfural 3252.22
    n-dodecane 197.7
    diethylene glycol 1230.05
    diisopropyl ether 1447.47
    tert-amyl alcohol 1388.9
    acetylacetone 3171.22
    n-hexadecane 235.06
    acetophenone 1402.08
    methyl propionate 2607.04
    isopentyl acetate 3569.5
    trichloroethylene 8492.83
    n-nonanol 747.49
    cyclohexanol 3101.57
    benzyl alcohol 1254.21
    2-ethylhexanol 1970.52
    isooctanol 762.02
    dipropyl ether 4019.0
    1,2-dichlorobenzene 2507.42
    ethyl lactate 563.58
    propylene carbonate 3073.57
    n-methylformamide 1294.32
    2-pentanol 1727.61
    n-pentane 1338.19
    1-propoxy-2-propanol 2517.48
    1-methoxy-2-propyl acetate 2514.24
    2-(2-methoxypropoxy) propanol 926.75
    mesitylene 952.38
    ε-caprolactone 4880.46
    p-cymene 905.17
    epichlorohydrin 5335.47
    1,1,1-trichloroethane 4297.34
    2-aminoethanol 558.84
    morpholine-4-carbaldehyde 3014.84
    sulfolane 3741.92
    2,2,4-trimethylpentane 317.66
    2-methyltetrahydrofuran 5757.96
    n-hexyl acetate 2453.0
    isooctane 278.06
    2-(2-butoxyethoxy)ethanol 1532.58
    sec-butyl acetate 1571.72
    tert-butyl acetate 1999.21
    decalin 683.49
    glycerin 397.74
    diglyme 3305.06
    acrylic acid 1070.69
    isopropyl myristate 866.03
    n-butyric acid 3784.3
    acetyl acetate 2124.74
    di(2-ethylhexyl) phthalate 624.2
    ethyl propionate 1868.05
    nitromethane 2479.2
    1,2-diethoxyethane 4439.93
    benzonitrile 2300.28
    trioctyl phosphate 502.18
    1-bromopropane 4911.5
    gamma-valerolactone 5709.83
    n-decanol 553.83
    triethyl phosphate 681.35
    4-methyl-2-pentanol 875.85
    propionitrile 2257.94
    vinylene carbonate 2538.12
    1,1,2-trichlorotrifluoroethane 2438.81
    DMS 1424.57
    cumene 735.98
    2-octanol 643.05
    2-hexanone 2504.21
    octyl acetate 1013.96
    limonene 1687.63
    1,2-dimethoxyethane 4006.26
    ethyl orthosilicate 745.48
    tributyl phosphate 707.78
    diacetone alcohol 1334.11
    N,N-dimethylaniline 986.1
    acrylonitrile 2051.02
    aniline 2670.89
    1,3-propanediol 1224.31
    bromobenzene 4513.35
    dibromomethane 6990.19
    1,1,2,2-tetrachloroethane 6641.43
    2-methyl-cyclohexyl acetate 1395.23
    tetrabutyl urea 837.34
    diisobutyl methanol 910.69
    2-phenylethanol 1516.07
    styrene 1837.4
    dioctyl adipate 1027.79
    dimethyl sulfate 1019.81
    ethyl butyrate 2642.9
    methyl lactate 680.14
    butyl lactate 1117.51
    diethyl carbonate 1419.97
    propanediol butyl ether 912.73
    triethyl orthoformate 1626.21
    p-tert-butyltoluene 795.38
    methyl 4-tert-butylbenzoate 927.31
    morpholine 6759.15
    tert-butylamine 1449.54
    n-dodecanol 454.31
    dimethoxymethane 3400.06
    ethylene carbonate 2786.98
    cyrene 706.34
    2-ethoxyethyl acetate 2455.48
    2-ethylhexyl acetate 2995.08
    1,2,4-trichlorobenzene 2563.18
    4-methylpyridine 5662.65
    dibutyl ether 2544.37
    2,6-dimethyl-4-heptanol 910.69
    DEF 3658.93
    dimethyl isosorbide 1656.34
    tetrachloroethylene 4866.7
    eugenol 837.16
    triacetin 1344.94
    span 80 1075.78
    1,4-butanediol 461.24
    1,1-dichloroethane 5160.36
    2-methyl-1-pentanol 1478.85
    methyl formate 1137.31
    2-methyl-1-butanol 2058.77
    n-decane 366.3
    butyronitrile 3426.32
    3,7-dimethyl-1-octanol 922.89
    1-chlorooctane 1091.97
    1-chlorotetradecane 420.34
    n-nonane 430.42
    undecane 255.75
    tert-butylcyclohexane 465.27
    cyclooctane 971.61
    cyclopentanol 2285.76
    tetrahydropyran 9424.82
    tert-amyl methyl ether 1725.28
    2,5,8-trioxanonane 1729.84
    1-hexene 3136.36
    2-isopropoxyethanol 1133.44
    2,2,2-trifluoroethanol 388.09
    methyl butyrate 2734.74

    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