1a(2)-Methoxy-3,3a(2)-dimethyl[2,4a(2)-bi-9H-carbazole]-1,4-dione

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  • Identifiers

    CAS number
    155519-84-9

    Molecular formula
    C27H20N2O3

    SMILES
    CC\1=CC(=C2C(=C3C=CC=CC3=N2)/C1=C\4/C(=C(C5=C6C=CC=CC6=NC5=C4O)O)C)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 46.59%
    Phenolic 36.5%
    Burnt 30.58%
    Spicy 26.78%
    Powdery 24.87%
    Odorless 24.74%
    Musk 23.19%
    Dry 23.0%
    Animal 22.22%
    Smoky 22.19%

     

    Flavor
    Bitter 95.47%
    Odorless 19.61%
    Very strong 19.22%
    Indole 18.66%
    Nitrile 18.42%
    Cedarleaf 18.18%
    Lovage 18.09%
    Sweet-like 17.73%
    Parsley 17.69%
    Cereal 17.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.19 (neutral)

    Molecular weight
    420.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1347°C

    Flash point

    • 321.47 ˚C est.

  • Synonyms

    • DTXSID701200913
    • 1'-Methoxy-3,3'-dimethyl-1H,9'H-[2,4'-bicarbazole]-1,4(9H)-dione
    • 1a(2)-Methoxy-3,3a(2)-dimethyl[2,4a(2)-bi-9H-carbazole]-1,4-dione
    • 155519-84-9
    • 155519-84-9

  • Applications

    1a(2)-Methoxy-3,3a(2)-dimethyl[2,4a(2)-bi-9H-carbazole]-1,4-dione is viewed primarily as a building-block intermediate for carbazole-based materials in organic electronics and OLED applications, where it can participate in the synthesis of emitters and hole-transport components. It also serves as a scaffold for conjugated polymers and related optoelectronic polymers, enabling integration into coatings and inks as a colorant precursor or functional additive. It has also been explored for optical sensing applications using carbazole-based materials. Additionally, as a specialty synthetic intermediate, it is commonly evaluated for use in pharmaceutical research to access carbazole-containing scaffolds. Chemical name: 1a(2)-Methoxy-3,3a(2)-dimethyl[2,4a(2)-bi-9H-carbazole]-1,4-dione; CAS number: 155519-84-9.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.31
    methanol 0.33
    isopropanol 0.2
    water 0.0
    ethyl acetate 1.18
    n-propanol 0.31
    acetone 2.37
    n-butanol 0.33
    acetonitrile 0.73
    DMF 7.03
    toluene 1.31
    isobutanol 0.26
    1,4-dioxane 3.33
    methyl acetate 1.32
    THF 7.53
    2-butanone 2.16
    n-pentanol 0.44
    sec-butanol 0.18
    n-hexane 0.02
    ethylene glycol 0.27
    NMP 8.3
    cyclohexane 0.04
    DMSO 5.48
    n-butyl acetate 3.09
    n-octanol 1.41
    chloroform 8.99
    n-propyl acetate 2.0
    acetic acid 1.81
    dichloromethane 8.79
    cyclohexanone 6.78
    propylene glycol 0.14
    isopropyl acetate 1.56
    DMAc 9.93
    2-ethoxyethanol 1.55
    isopentanol 0.54
    n-heptane 0.05
    ethyl formate 1.84
    1,2-dichloroethane 4.95
    n-hexanol 0.87
    2-methoxyethanol 1.78
    isobutyl acetate 2.29
    tetrachloromethane 1.0
    n-pentyl acetate 5.84
    transcutol 4.39
    n-heptanol 1.61
    ethylbenzene 0.9
    MIBK 2.16
    2-propoxyethanol 4.15
    tert-butanol 0.37
    MTBE 0.45
    2-butoxyethanol 5.05
    propionic acid 0.84
    o-xylene 0.88
    formic acid 1.04
    diethyl ether 0.43
    m-xylene 0.94
    p-xylene 1.42
    chlorobenzene 3.44
    dimethyl carbonate 3.09
    n-octane 0.07
    formamide 1.69
    cyclopentanone 9.63
    2-pentanone 1.89
    anisole 2.12
    cyclopentyl methyl ether 1.62
    gamma-butyrolactone 8.88
    1-methoxy-2-propanol 1.32
    pyridine 6.56
    3-pentanone 1.49
    furfural 12.23
    n-dodecane 0.11
    diethylene glycol 3.34
    diisopropyl ether 0.23
    tert-amyl alcohol 0.34
    acetylacetone 4.63
    n-hexadecane 0.14
    acetophenone 4.73
    methyl propionate 1.49
    isopentyl acetate 4.23
    trichloroethylene 15.79
    n-nonanol 1.82
    cyclohexanol 0.45
    benzyl alcohol 2.61
    2-ethylhexanol 1.19
    isooctanol 1.84
    dipropyl ether 0.97
    1,2-dichlorobenzene 4.61
    ethyl lactate 1.84
    propylene carbonate 4.83
    n-methylformamide 2.1
    2-pentanol 0.19
    n-pentane 0.02
    1-propoxy-2-propanol 2.69
    1-methoxy-2-propyl acetate 5.06
    2-(2-methoxypropoxy) propanol 4.84
    mesitylene 0.59
    ε-caprolactone 4.83
    p-cymene 1.32
    epichlorohydrin 11.91
    1,1,1-trichloroethane 3.72
    2-aminoethanol 0.32
    morpholine-4-carbaldehyde 11.01
    sulfolane 13.31
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 1.95
    n-hexyl acetate 4.93
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 5.12
    sec-butyl acetate 1.53
    tert-butyl acetate 2.32
    decalin 0.08
    glycerin 0.71
    diglyme 9.87
    acrylic acid 1.62
    isopropyl myristate 2.38
    n-butyric acid 1.5
    acetyl acetate 2.04
    di(2-ethylhexyl) phthalate 4.45
    ethyl propionate 1.72
    nitromethane 4.96
    1,2-diethoxyethane 2.77
    benzonitrile 5.01
    trioctyl phosphate 3.28
    1-bromopropane 1.07
    gamma-valerolactone 15.48
    n-decanol 1.33
    triethyl phosphate 2.75
    4-methyl-2-pentanol 0.37
    propionitrile 1.01
    vinylene carbonate 6.67
    1,1,2-trichlorotrifluoroethane 12.15
    DMS 5.28
    cumene 0.79
    2-octanol 1.18
    2-hexanone 2.68
    octyl acetate 3.12
    limonene 1.14
    1,2-dimethoxyethane 4.52
    ethyl orthosilicate 2.44
    tributyl phosphate 3.07
    diacetone alcohol 3.05
    N,N-dimethylaniline 1.96
    acrylonitrile 2.39
    aniline 1.66
    1,3-propanediol 0.65
    bromobenzene 3.82
    dibromomethane 3.8
    1,1,2,2-tetrachloroethane 9.88
    2-methyl-cyclohexyl acetate 3.85
    tetrabutyl urea 5.21
    diisobutyl methanol 0.84
    2-phenylethanol 4.59
    styrene 1.03
    dioctyl adipate 3.95
    dimethyl sulfate 7.06
    ethyl butyrate 2.45
    methyl lactate 2.02
    butyl lactate 4.81
    diethyl carbonate 2.29
    propanediol butyl ether 2.74
    triethyl orthoformate 2.68
    p-tert-butyltoluene 1.11
    methyl 4-tert-butylbenzoate 7.47
    morpholine 2.65
    tert-butylamine 0.19
    n-dodecanol 0.99
    dimethoxymethane 3.9
    ethylene carbonate 4.52
    cyrene 6.92
    2-ethoxyethyl acetate 7.54
    2-ethylhexyl acetate 3.55
    1,2,4-trichlorobenzene 6.3
    4-methylpyridine 4.84
    dibutyl ether 1.38
    2,6-dimethyl-4-heptanol 0.84
    DEF 2.76
    dimethyl isosorbide 10.68
    tetrachloroethylene 7.3
    eugenol 8.44
    triacetin 5.64
    span 80 4.31
    1,4-butanediol 0.38
    1,1-dichloroethane 2.25
    2-methyl-1-pentanol 0.66
    methyl formate 2.6
    2-methyl-1-butanol 0.37
    n-decane 0.16
    butyronitrile 1.11
    3,7-dimethyl-1-octanol 1.38
    1-chlorooctane 1.01
    1-chlorotetradecane 0.53
    n-nonane 0.1
    undecane 0.13
    tert-butylcyclohexane 0.07
    cyclooctane 0.02
    cyclopentanol 0.59
    tetrahydropyran 1.49
    tert-amyl methyl ether 0.45
    2,5,8-trioxanonane 7.66
    1-hexene 0.16
    2-isopropoxyethanol 1.48
    2,2,2-trifluoroethanol 1.62
    methyl butyrate 2.34

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
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Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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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