Asimilobine

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  • Identifiers

    CAS number
    6871-21-2

    Molecular formula
    C17H17NO2

    SMILES
    COC1=C(C=C2CCN[C@@H]3C2=C1C4=CC=CC=C4C3)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 37.83%
    Phenolic 36.21%
    Animal 32.74%
    Spicy 28.53%
    Sweet 26.64%
    Vanilla 26.56%
    Smoky 24.02%
    Burnt 23.04%
    Powdery 20.91%
    Balsamic 19.21%

     

    Flavor
    Bitter 92.42%
    Very strong 20.12%
    Cedarleaf 19.99%
    Indole 19.91%
    Sweet-like 19.89%
    Alkaline 19.46%
    Animal 19.25%
    Cereal 19.23%
    Naphthalic 18.68%
    Parsley 18.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.26 (weak base)

    Molecular weight
    267.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    685°C

    Flash point

    • 214.93 ˚C est.

  • Synonyms

    • DTXSID101045654
    • RefChem:560196
    • DTXCID401527576
    • (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-2-ol
    • (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-2-ol
    • 4H-Dibenzo(de,g)quinolin-2-ol, 5,6,6a,7-tetrahydro-1-methoxy-, (R)-
    • 6871-21-2
    • Asimilobine
    • (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
    • (+)-Asimilobine
    • CHEMBL389271
    • SCHEMBL29787879
    • Q15410262
    • (9S)-16-methoxy-10-azatetracyclo[7.7.1.0?,?.0??,??]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol
    • 6871-21-2

  • Applications

    Asimilobine (CAS 6871-21-2) is primarily regarded as a chemical intermediate in pharmaceutical synthesis and as a building block for the preparation of related alkaloids, with potential involvement in industrial process development. In analytical chemistry, it may be used as a reference compound for alkaloid or natural-product analysis, supporting method development and quality control. In broader chemical manufacturing, it can serve as a precursor or intermediate in routes to target molecules, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.29
    methanol 8.9
    isopropanol 4.12
    water 0.06
    ethyl acetate 6.35
    n-propanol 5.55
    acetone 11.92
    n-butanol 5.84
    acetonitrile 2.81
    DMF 54.06
    toluene 5.02
    isobutanol 4.24
    1,4-dioxane 22.23
    methyl acetate 5.86
    THF 30.91
    2-butanone 8.6
    n-pentanol 6.38
    sec-butanol 1.98
    n-hexane 0.08
    ethylene glycol 8.6
    NMP 37.52
    cyclohexane 0.36
    DMSO 46.7
    n-butyl acetate 9.65
    n-octanol 5.68
    chloroform 24.82
    n-propyl acetate 8.67
    acetic acid 17.65
    dichloromethane 25.49
    cyclohexanone 31.34
    propylene glycol 3.45
    isopropyl acetate 6.46
    DMAc 37.38
    2-ethoxyethanol 18.13
    isopentanol 6.79
    n-heptane 0.37
    ethyl formate 14.26
    1,2-dichloroethane 19.63
    n-hexanol 9.13
    2-methoxyethanol 32.52
    isobutyl acetate 9.22
    tetrachloromethane 3.14
    n-pentyl acetate 12.4
    transcutol 31.76
    n-heptanol 9.62
    ethylbenzene 3.44
    MIBK 8.23
    2-propoxyethanol 29.71
    tert-butanol 5.1
    MTBE 1.7
    2-butoxyethanol 23.33
    propionic acid 7.41
    o-xylene 4.3
    formic acid 13.28
    diethyl ether 2.37
    m-xylene 5.23
    p-xylene 4.77
    chlorobenzene 11.77
    dimethyl carbonate 10.7
    n-octane 0.35
    formamide 19.7
    cyclopentanone 36.77
    2-pentanone 8.81
    anisole 7.92
    cyclopentyl methyl ether 8.56
    gamma-butyrolactone 37.83
    1-methoxy-2-propanol 17.68
    pyridine 28.25
    3-pentanone 5.86
    furfural 60.2
    n-dodecane 0.51
    diethylene glycol 37.55
    diisopropyl ether 1.27
    tert-amyl alcohol 2.61
    acetylacetone 17.21
    n-hexadecane 0.61
    acetophenone 15.31
    methyl propionate 7.26
    isopentyl acetate 11.8
    trichloroethylene 45.43
    n-nonanol 6.53
    cyclohexanol 6.39
    benzyl alcohol 15.32
    2-ethylhexanol 6.73
    isooctanol 8.3
    dipropyl ether 4.24
    1,2-dichlorobenzene 13.89
    ethyl lactate 9.74
    propylene carbonate 23.37
    n-methylformamide 22.07
    2-pentanol 2.35
    n-pentane 0.12
    1-propoxy-2-propanol 13.96
    1-methoxy-2-propyl acetate 15.23
    2-(2-methoxypropoxy) propanol 16.16
    mesitylene 3.58
    ε-caprolactone 22.56
    p-cymene 4.92
    epichlorohydrin 44.79
    1,1,1-trichloroethane 8.47
    2-aminoethanol 9.33
    morpholine-4-carbaldehyde 46.41
    sulfolane 55.16
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 10.0
    n-hexyl acetate 11.33
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 22.58
    sec-butyl acetate 5.72
    tert-butyl acetate 7.57
    decalin 0.52
    glycerin 15.71
    diglyme 37.74
    acrylic acid 12.0
    isopropyl myristate 6.03
    n-butyric acid 13.77
    acetyl acetate 9.08
    di(2-ethylhexyl) phthalate 11.13
    ethyl propionate 6.4
    nitromethane 25.14
    1,2-diethoxyethane 10.02
    benzonitrile 17.85
    trioctyl phosphate 8.56
    1-bromopropane 3.71
    gamma-valerolactone 61.07
    n-decanol 5.27
    triethyl phosphate 7.76
    4-methyl-2-pentanol 3.15
    propionitrile 4.43
    vinylene carbonate 29.63
    1,1,2-trichlorotrifluoroethane 48.81
    DMS 11.38
    cumene 3.43
    2-octanol 4.81
    2-hexanone 8.89
    octyl acetate 8.07
    limonene 5.01
    1,2-dimethoxyethane 25.96
    ethyl orthosilicate 7.46
    tributyl phosphate 7.61
    diacetone alcohol 13.2
    N,N-dimethylaniline 7.66
    acrylonitrile 9.86
    aniline 10.2
    1,3-propanediol 15.7
    bromobenzene 10.08
    dibromomethane 11.03
    1,1,2,2-tetrachloroethane 33.01
    2-methyl-cyclohexyl acetate 12.44
    tetrabutyl urea 11.97
    diisobutyl methanol 4.21
    2-phenylethanol 19.34
    styrene 3.78
    dioctyl adipate 10.73
    dimethyl sulfate 20.04
    ethyl butyrate 8.3
    methyl lactate 12.14
    butyl lactate 13.29
    diethyl carbonate 7.48
    propanediol butyl ether 14.36
    triethyl orthoformate 8.41
    p-tert-butyltoluene 4.33
    methyl 4-tert-butylbenzoate 18.32
    morpholine 22.63
    tert-butylamine 2.03
    n-dodecanol 4.23
    dimethoxymethane 28.31
    ethylene carbonate 21.69
    cyrene 28.24
    2-ethoxyethyl acetate 17.85
    2-ethylhexyl acetate 8.96
    1,2,4-trichlorobenzene 17.55
    4-methylpyridine 18.14
    dibutyl ether 4.01
    2,6-dimethyl-4-heptanol 4.21
    DEF 13.5
    dimethyl isosorbide 30.21
    tetrachloroethylene 26.48
    eugenol 21.69
    triacetin 14.19
    span 80 14.8
    1,4-butanediol 7.36
    1,1-dichloroethane 6.89
    2-methyl-1-pentanol 6.33
    methyl formate 22.81
    2-methyl-1-butanol 4.28
    n-decane 0.69
    butyronitrile 5.65
    3,7-dimethyl-1-octanol 5.47
    1-chlorooctane 3.3
    1-chlorotetradecane 1.83
    n-nonane 0.47
    undecane 0.59
    tert-butylcyclohexane 0.4
    cyclooctane 0.24
    cyclopentanol 6.95
    tetrahydropyran 10.77
    tert-amyl methyl ether 1.72
    2,5,8-trioxanonane 29.95
    1-hexene 0.6
    2-isopropoxyethanol 12.13
    2,2,2-trifluoroethanol 10.05
    methyl butyrate 10.01

    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