(5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-6-methyl-1,3-dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine

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  • Identifiers

    CAS number
    5140-40-9

    Molecular formula
    C22H25NO6

    SMILES
    CN1CCC2=CC(=C(C=C2[C@H]3[C@H]1C4=C([C@H](O3)OC)C5=C(C=C4)OCO5)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 46.39%
    Sweet 43.19%
    Odorless 29.8%
    Spicy 29.4%
    Floral 28.71%
    Phenolic 28.22%
    Powdery 27.55%
    Creamy 24.2%
    Smoky 22.77%
    Animal 22.42%

     

    Flavor
    Bitter 92.1%
    Bland 23.5%
    Sweet-like 21.21%
    Cedarleaf 20.51%
    Parsley 20.05%
    Cereal 18.93%
    Eugenol 18.59%
    Naphthalic 18.54%
    Carrot 18.44%
    Ripe apricot 18.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    4.81 (weak acid)

    Molecular weight
    399.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    621°C

    Flash point

    • 190.74 ˚C est.

  • Synonyms

    • SCHEMBL3140558
    • DTXSID101104751
    • (5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-6-methyl-1,3-dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine
    • 5140-40-9
    • 5140-40-9

  • Applications

    For the compound with CAS 5140-40-9, (5bR,12bS,14S)-5b,6,7,8,12b,14-Hexahydro-10,11,14-trimethoxy-6-methyl-1,3-dioxolo[7,8][2]benzopyrano[3,4-a][3]benzazepine, practical applications are primarily in pharmaceutical R&D as a complex heterocyclic scaffold or intermediate used to synthesize and optimize diverse derivatives. It may be used as a pharmaceutical synthesis intermediate and may serve as a chiral building block for asymmetric transformations. Additionally, it is studied in academic and industrial settings as a reference standard for analytical methods and for developing synthetic routes, and in the field of materials science it may act as a rigid heterocyclic scaffold for advanced polymer research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.34
    methanol 11.76
    isopropanol 4.45
    water 1.22
    ethyl acetate 35.07
    n-propanol 6.52
    acetone 25.14
    n-butanol 6.87
    acetonitrile 18.63
    DMF 55.22
    toluene 5.09
    isobutanol 6.15
    1,4-dioxane 29.63
    methyl acetate 31.34
    THF 29.0
    2-butanone 23.03
    n-pentanol 7.42
    sec-butanol 4.11
    n-hexane 0.26
    ethylene glycol 10.65
    NMP 86.16
    cyclohexane 0.86
    DMSO 64.39
    n-butyl acetate 23.6
    n-octanol 5.18
    chloroform 147.0
    n-propyl acetate 24.19
    acetic acid 113.85
    dichloromethane 131.7
    cyclohexanone 47.67
    propylene glycol 3.11
    isopropyl acetate 22.18
    DMAc 91.81
    2-ethoxyethanol 34.56
    isopentanol 9.04
    n-heptane 0.52
    ethyl formate 37.56
    1,2-dichloroethane 59.17
    n-hexanol 8.56
    2-methoxyethanol 40.77
    isobutyl acetate 17.72
    tetrachloromethane 21.58
    n-pentyl acetate 20.43
    transcutol 42.94
    n-heptanol 8.16
    ethylbenzene 3.49
    MIBK 16.15
    2-propoxyethanol 40.89
    tert-butanol 6.08
    MTBE 4.96
    2-butoxyethanol 31.81
    propionic acid 28.93
    o-xylene 5.45
    formic acid 78.77
    diethyl ether 7.89
    m-xylene 5.17
    p-xylene 5.75
    chlorobenzene 19.17
    dimethyl carbonate 44.31
    n-octane 0.35
    formamide 82.55
    cyclopentanone 50.13
    2-pentanone 20.46
    anisole 9.73
    cyclopentyl methyl ether 14.03
    gamma-butyrolactone 84.92
    1-methoxy-2-propanol 22.69
    pyridine 32.35
    3-pentanone 20.12
    furfural 100.48
    n-dodecane 0.4
    diethylene glycol 50.02
    diisopropyl ether 3.16
    tert-amyl alcohol 5.78
    acetylacetone 43.32
    n-hexadecane 0.46
    acetophenone 23.19
    methyl propionate 33.61
    isopentyl acetate 22.22
    trichloroethylene 157.22
    n-nonanol 6.03
    cyclohexanol 9.69
    benzyl alcohol 18.19
    2-ethylhexanol 7.71
    isooctanol 7.88
    dipropyl ether 6.63
    1,2-dichlorobenzene 26.98
    ethyl lactate 23.35
    propylene carbonate 61.47
    n-methylformamide 39.81
    2-pentanol 4.32
    n-pentane 0.35
    1-propoxy-2-propanol 21.74
    1-methoxy-2-propyl acetate 36.78
    2-(2-methoxypropoxy) propanol 26.38
    mesitylene 3.54
    ε-caprolactone 55.17
    p-cymene 5.74
    epichlorohydrin 84.89
    1,1,1-trichloroethane 48.78
    2-aminoethanol 9.59
    morpholine-4-carbaldehyde 87.85
    sulfolane 103.19
    2,2,4-trimethylpentane 0.44
    2-methyltetrahydrofuran 18.08
    n-hexyl acetate 16.63
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 27.87
    sec-butyl acetate 16.38
    tert-butyl acetate 19.26
    decalin 0.77
    glycerin 19.24
    diglyme 57.91
    acrylic acid 47.01
    isopropyl myristate 7.92
    n-butyric acid 39.17
    acetyl acetate 55.41
    di(2-ethylhexyl) phthalate 15.8
    ethyl propionate 22.32
    nitromethane 151.28
    1,2-diethoxyethane 15.64
    benzonitrile 25.63
    trioctyl phosphate 10.62
    1-bromopropane 14.12
    gamma-valerolactone 96.31
    n-decanol 4.44
    triethyl phosphate 20.33
    4-methyl-2-pentanol 4.87
    propionitrile 15.94
    vinylene carbonate 82.02
    1,1,2-trichlorotrifluoroethane 135.04
    DMS 29.94
    cumene 3.52
    2-octanol 4.33
    2-hexanone 16.96
    octyl acetate 10.63
    limonene 6.61
    1,2-dimethoxyethane 37.69
    ethyl orthosilicate 17.13
    tributyl phosphate 12.47
    diacetone alcohol 25.25
    N,N-dimethylaniline 8.83
    acrylonitrile 30.21
    aniline 13.39
    1,3-propanediol 17.14
    bromobenzene 17.86
    dibromomethane 60.51
    1,1,2,2-tetrachloroethane 102.92
    2-methyl-cyclohexyl acetate 22.3
    tetrabutyl urea 15.99
    diisobutyl methanol 4.52
    2-phenylethanol 21.38
    styrene 4.15
    dioctyl adipate 16.21
    dimethyl sulfate 78.04
    ethyl butyrate 21.87
    methyl lactate 32.04
    butyl lactate 21.42
    diethyl carbonate 21.89
    propanediol butyl ether 15.56
    triethyl orthoformate 18.41
    p-tert-butyltoluene 4.59
    methyl 4-tert-butylbenzoate 27.84
    morpholine 29.17
    tert-butylamine 2.71
    n-dodecanol 3.35
    dimethoxymethane 40.22
    ethylene carbonate 65.87
    cyrene 47.68
    2-ethoxyethyl acetate 35.12
    2-ethylhexyl acetate 19.2
    1,2,4-trichlorobenzene 35.79
    4-methylpyridine 24.84
    dibutyl ether 4.7
    2,6-dimethyl-4-heptanol 4.52
    DEF 38.71
    dimethyl isosorbide 49.53
    tetrachloroethylene 81.2
    eugenol 30.81
    triacetin 30.77
    span 80 18.73
    1,4-butanediol 10.34
    1,1-dichloroethane 36.57
    2-methyl-1-pentanol 9.15
    methyl formate 45.91
    2-methyl-1-butanol 7.49
    n-decane 0.6
    butyronitrile 13.56
    3,7-dimethyl-1-octanol 6.0
    1-chlorooctane 3.1
    1-chlorotetradecane 1.61
    n-nonane 0.46
    undecane 0.47
    tert-butylcyclohexane 0.53
    cyclooctane 0.39
    cyclopentanol 10.79
    tetrahydropyran 14.53
    tert-amyl methyl ether 5.99
    2,5,8-trioxanonane 43.35
    1-hexene 1.29
    2-isopropoxyethanol 24.63
    2,2,2-trifluoroethanol 90.5
    methyl butyrate 27.86

    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