Cepharadione B

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  • Identifiers

    CAS number
    55610-02-1

    Molecular formula
    C19H15NO4

    SMILES
    CN1C2=CC3=CC=CC=C3C4=C2C(=CC(=C4OC)OC)C(=O)C1=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 51.36%
    Floral 40.62%
    Fruity 40.32%
    Powdery 39.51%
    Vanilla 34.87%
    Musk 29.38%
    Neroli 28.5%
    Phenolic 27.53%
    Creamy 27.2%
    Dry 25.85%

     

    Flavor
    Bitter 95.17%
    Odorless 23.2%
    Bland 21.39%
    Cedarleaf 18.82%
    Lovage 18.67%
    Sweet-like 18.66%
    Parsley 18.6%
    Very strong 17.93%
    Nitrile 17.92%
    Indole 17.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    5.95 (weak acid)

    Molecular weight
    321.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    639°C

    Melting point expt.

    • 267 - 268 °C

    Flash point

    • 233.43 ˚C est.

  • Synonyms

    • Cepharadione B
    • 55610-02-1
    • 47F7X76GJ6
    • DTXSID70204159
    • 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
    • 15,16-dimethoxy-10-methyl-10-azatetracyclo(7.7.1.0^(2,7).0^(13,17))heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
    • 15,16-dimethoxy-10-methyl-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
    • 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione
    • RefChem:124428
    • DTXCID20126650
    • 1,2-dimethoxy-6-methyl-4h-dibenzo[de,g]quinoline-4,5(6h)-dione
    • 4H-Dibenzo[de,g]quinoline-4,5(6H)-dione, 1,2-dimethoxy-6-methyl-
    • 1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE
    • 4H-DIBENZO(DE,G)QUINOLINE-4,5(6H)-DIONE, 1,2-DIMETHOXY-6-METHYL-
    • UNII-47F7X76GJ6
    • CHEMBL396085
    • orb1991998
    • CHEBI:188963
    • FCA61002
    • AKOS040734745
    • FS-8133
    • DB-291022
    • HY-123898
    • CS-0086778
    • 1,2-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-4,5-DIONE
    • 1,2-dimethoxy-6-methyl-4h -dibenzo[ de,g]quinoline-4,5( 6h)-dione
    • 1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9CI
    • 15,16-DIMETHOXY-10-METHYL-10-AZATETRACYCLO(7.7.1.02,7.013,17)HEPTADECA-1(16),2,4,6,8,13(17),14-HEPTAENE-11,12-DIONE
    • 55610-02-1

  • Applications

    Cepharadione B (CAS 55610-02-1) is primarily encountered as a research chemical and synthetic intermediate. In pharmaceutical and medicinal chemistry, it is commonly used as an intermediate/building block for exploring related structures. In organic synthesis and chemical manufacturing, it serves as a small-molecule precursor for method development and SAR (structure–activity relationship) studies. In materials science, it may be evaluated as a chromophore or dye component in polymers, coatings, or inks. In analytical chemistry, it can function as a reference material or standard for method development and quality control.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.63
    methanol 0.66
    isopropanol 0.38
    water 0.01
    ethyl acetate 3.74
    n-propanol 0.53
    acetone 3.35
    n-butanol 0.5
    acetonitrile 1.96
    DMF 12.5
    toluene 1.7
    isobutanol 0.47
    1,4-dioxane 4.71
    methyl acetate 4.37
    THF 7.01
    2-butanone 3.53
    n-pentanol 0.59
    sec-butanol 0.36
    n-hexane 0.06
    ethylene glycol 0.68
    NMP 24.28
    cyclohexane 0.16
    DMSO 7.17
    n-butyl acetate 5.07
    n-octanol 0.8
    chloroform 9.85
    n-propyl acetate 4.54
    acetic acid 5.26
    dichloromethane 13.46
    cyclohexanone 9.58
    propylene glycol 0.2
    isopropyl acetate 3.23
    DMAc 18.85
    2-ethoxyethanol 3.23
    isopentanol 0.79
    n-heptane 0.08
    ethyl formate 3.65
    1,2-dichloroethane 9.9
    n-hexanol 1.06
    2-methoxyethanol 3.85
    isobutyl acetate 3.2
    tetrachloromethane 1.96
    n-pentyl acetate 5.51
    transcutol 10.09
    n-heptanol 1.4
    ethylbenzene 1.58
    MIBK 2.7
    2-propoxyethanol 5.78
    tert-butanol 0.66
    MTBE 0.74
    2-butoxyethanol 5.48
    propionic acid 2.6
    o-xylene 2.11
    formic acid 3.47
    diethyl ether 1.14
    m-xylene 1.6
    p-xylene 2.2
    chlorobenzene 3.84
    dimethyl carbonate 8.67
    n-octane 0.07
    formamide 6.55
    cyclopentanone 11.53
    2-pentanone 2.78
    anisole 3.48
    cyclopentyl methyl ether 3.05
    gamma-butyrolactone 18.11
    1-methoxy-2-propanol 2.38
    pyridine 9.5
    3-pentanone 3.27
    furfural 21.93
    n-dodecane 0.08
    diethylene glycol 6.31
    diisopropyl ether 0.52
    tert-amyl alcohol 0.66
    acetylacetone 7.3
    n-hexadecane 0.1
    acetophenone 8.25
    methyl propionate 4.88
    isopentyl acetate 5.68
    trichloroethylene 24.27
    n-nonanol 1.05
    cyclohexanol 1.12
    benzyl alcohol 3.95
    2-ethylhexanol 1.43
    isooctanol 1.45
    dipropyl ether 1.51
    1,2-dichlorobenzene 6.93
    ethyl lactate 3.62
    propylene carbonate 10.5
    n-methylformamide 5.13
    2-pentanol 0.35
    n-pentane 0.05
    1-propoxy-2-propanol 3.54
    1-methoxy-2-propyl acetate 8.93
    2-(2-methoxypropoxy) propanol 6.31
    mesitylene 1.22
    ε-caprolactone 10.15
    p-cymene 2.23
    epichlorohydrin 16.15
    1,1,1-trichloroethane 4.97
    2-aminoethanol 0.7
    morpholine-4-carbaldehyde 22.44
    sulfolane 22.03
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 3.33
    n-hexyl acetate 4.19
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 6.09
    sec-butyl acetate 3.19
    tert-butyl acetate 3.99
    decalin 0.22
    glycerin 1.36
    diglyme 16.8
    acrylic acid 4.69
    isopropyl myristate 2.04
    n-butyric acid 2.98
    acetyl acetate 5.7
    di(2-ethylhexyl) phthalate 4.05
    ethyl propionate 4.28
    nitromethane 14.0
    1,2-diethoxyethane 4.24
    benzonitrile 6.03
    trioctyl phosphate 2.49
    1-bromopropane 1.94
    gamma-valerolactone 19.51
    n-decanol 0.81
    triethyl phosphate 5.4
    4-methyl-2-pentanol 0.52
    propionitrile 2.18
    vinylene carbonate 13.9
    1,1,2-trichlorotrifluoroethane 19.84
    DMS 10.3
    cumene 1.56
    2-octanol 0.8
    2-hexanone 3.41
    octyl acetate 2.53
    limonene 2.07
    1,2-dimethoxyethane 8.19
    ethyl orthosilicate 4.71
    tributyl phosphate 3.11
    diacetone alcohol 4.77
    N,N-dimethylaniline 3.8
    acrylonitrile 5.01
    aniline 3.05
    1,3-propanediol 1.16
    bromobenzene 3.86
    dibromomethane 6.23
    1,1,2,2-tetrachloroethane 14.16
    2-methyl-cyclohexyl acetate 6.14
    tetrabutyl urea 4.83
    diisobutyl methanol 1.08
    2-phenylethanol 5.86
    styrene 1.81
    dioctyl adipate 4.06
    dimethyl sulfate 16.96
    ethyl butyrate 4.76
    methyl lactate 4.45
    butyl lactate 4.68
    diethyl carbonate 5.05
    propanediol butyl ether 2.5
    triethyl orthoformate 4.72
    p-tert-butyltoluene 1.86
    methyl 4-tert-butylbenzoate 9.66
    morpholine 4.85
    tert-butylamine 0.38
    n-dodecanol 0.64
    dimethoxymethane 7.13
    ethylene carbonate 9.72
    cyrene 10.84
    2-ethoxyethyl acetate 9.78
    2-ethylhexyl acetate 5.08
    1,2,4-trichlorobenzene 9.15
    4-methylpyridine 6.66
    dibutyl ether 1.29
    2,6-dimethyl-4-heptanol 1.08
    DEF 7.5
    dimethyl isosorbide 15.86
    tetrachloroethylene 14.35
    eugenol 10.36
    triacetin 8.18
    span 80 4.12
    1,4-butanediol 0.66
    1,1-dichloroethane 3.21
    2-methyl-1-pentanol 0.98
    methyl formate 5.8
    2-methyl-1-butanol 0.64
    n-decane 0.12
    butyronitrile 1.65
    3,7-dimethyl-1-octanol 1.11
    1-chlorooctane 0.8
    1-chlorotetradecane 0.38
    n-nonane 0.08
    undecane 0.1
    tert-butylcyclohexane 0.16
    cyclooctane 0.07
    cyclopentanol 1.18
    tetrahydropyran 2.39
    tert-amyl methyl ether 1.0
    2,5,8-trioxanonane 11.79
    1-hexene 0.31
    2-isopropoxyethanol 2.73
    2,2,2-trifluoroethanol 5.65
    methyl butyrate 5.27

    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