Cajaquinone

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  • Identifiers

    CAS number
    71241-94-6

    Molecular formula
    C16H12O5

    SMILES
    CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3OC)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 53.72%
    Odorless 43.25%
    Sweet 38.97%
    Vanilla 31.58%
    Spicy 31.34%
    Burnt 30.17%
    Balsamic 26.96%
    Powdery 26.17%
    Dry 25.93%
    Bitter 25.23%

     

    Flavor
    Bitter 94.6%
    Odorless 23.74%
    Bland 20.46%
    Cedarleaf 19.47%
    Lovage 19.4%
    Sweet-like 19.31%
    Parsley 19.0%
    Nitrile 18.76%
    Very strong 18.44%
    Indole 18.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.46 (weak base)

    Molecular weight
    284.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    625°C

    Melting point expt.

    • 204 °C

    Flash point

    • 251.73 ˚C est.

  • Synonyms

    • Cajaquinone
    • 3,7-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione
    • CHEBI:174710
    • DTXSID101212055
    • 71241-94-6
    • 3,7-Dihydroxy-1-methoxy-6-methylanthraquinone
    • 3,7-Dihydroxy-1-methoxy-6-methyl-9,10-anthracenedione
    • 71241-94-6

  • Applications

    Cajaquinone (CAS 71241-94-6) is used primarily as an intermediate in organic synthesis, supporting the preparation of pharmaceutical and agrochemical derivatives; in pigments and coatings it can serve as a dye and pigment precursor for formulations in coatings, inks and plastics; it may function as a redox-active component, oxidizing agent or electron-acceptor in catalytic processes, electrochemical applications and energy-related technologies; it may act as a stabilizer or antioxidant in certain polymer formulations, helping to extend material life; and it is often evaluated for use in electronics-related applications where redox properties are relevant, such as sensors and electrochemical devices.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.31
    methanol 0.18
    isopropanol 0.34
    water 0.01
    ethyl acetate 1.97
    n-propanol 0.36
    acetone 1.34
    n-butanol 0.37
    acetonitrile 1.13
    DMF 13.32
    toluene 0.45
    isobutanol 0.3
    1,4-dioxane 6.0
    methyl acetate 3.18
    THF 18.3
    2-butanone 2.75
    n-pentanol 0.38
    sec-butanol 0.34
    n-hexane 0.01
    ethylene glycol 0.86
    NMP 19.07
    cyclohexane 0.02
    DMSO 18.12
    n-butyl acetate 4.27
    n-octanol 1.12
    chloroform 1.19
    n-propyl acetate 2.55
    acetic acid 2.52
    dichloromethane 0.98
    cyclohexanone 6.67
    propylene glycol 0.48
    isopropyl acetate 2.08
    DMAc 42.45
    2-ethoxyethanol 4.0
    isopentanol 0.77
    n-heptane 0.01
    ethyl formate 1.25
    1,2-dichloroethane 1.14
    n-hexanol 0.82
    2-methoxyethanol 7.73
    isobutyl acetate 2.05
    tetrachloromethane 0.19
    n-pentyl acetate 2.87
    transcutol 10.97
    n-heptanol 1.33
    ethylbenzene 0.63
    MIBK 2.05
    2-propoxyethanol 10.04
    tert-butanol 1.46
    MTBE 0.86
    2-butoxyethanol 6.43
    propionic acid 1.34
    o-xylene 0.72
    formic acid 2.24
    diethyl ether 0.37
    m-xylene 0.49
    p-xylene 1.0
    chlorobenzene 0.6
    dimethyl carbonate 5.16
    n-octane 0.02
    formamide 5.37
    cyclopentanone 10.9
    2-pentanone 1.36
    anisole 3.75
    cyclopentyl methyl ether 2.32
    gamma-butyrolactone 13.54
    1-methoxy-2-propanol 4.89
    pyridine 5.22
    3-pentanone 1.51
    furfural 12.76
    n-dodecane 0.04
    diethylene glycol 10.52
    diisopropyl ether 0.23
    tert-amyl alcohol 1.16
    acetylacetone 5.18
    n-hexadecane 0.05
    acetophenone 6.02
    methyl propionate 2.99
    isopentyl acetate 5.67
    trichloroethylene 3.79
    n-nonanol 1.4
    cyclohexanol 0.82
    benzyl alcohol 2.82
    2-ethylhexanol 1.13
    isooctanol 1.38
    dipropyl ether 1.05
    1,2-dichlorobenzene 1.3
    ethyl lactate 3.43
    propylene carbonate 5.46
    n-methylformamide 2.98
    2-pentanol 0.27
    n-pentane 0.0
    1-propoxy-2-propanol 6.31
    1-methoxy-2-propyl acetate 10.33
    2-(2-methoxypropoxy) propanol 9.19
    mesitylene 0.4
    ε-caprolactone 7.63
    p-cymene 1.02
    epichlorohydrin 11.6
    1,1,1-trichloroethane 0.98
    2-aminoethanol 0.91
    morpholine-4-carbaldehyde 22.12
    sulfolane 22.58
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 3.85
    n-hexyl acetate 3.46
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.9
    sec-butyl acetate 2.38
    tert-butyl acetate 4.8
    decalin 0.05
    glycerin 3.34
    diglyme 18.68
    acrylic acid 2.21
    isopropyl myristate 2.09
    n-butyric acid 1.68
    acetyl acetate 2.45
    di(2-ethylhexyl) phthalate 3.32
    ethyl propionate 3.31
    nitromethane 8.29
    1,2-diethoxyethane 3.7
    benzonitrile 3.1
    trioctyl phosphate 2.45
    1-bromopropane 0.26
    gamma-valerolactone 19.19
    n-decanol 1.09
    triethyl phosphate 5.19
    4-methyl-2-pentanol 0.52
    propionitrile 1.38
    vinylene carbonate 5.51
    1,1,2-trichlorotrifluoroethane 15.41
    DMS 7.21
    cumene 0.62
    2-octanol 0.82
    2-hexanone 2.33
    octyl acetate 2.47
    limonene 0.93
    1,2-dimethoxyethane 12.4
    ethyl orthosilicate 4.37
    tributyl phosphate 2.71
    diacetone alcohol 8.23
    N,N-dimethylaniline 3.53
    acrylonitrile 3.0
    aniline 1.71
    1,3-propanediol 1.91
    bromobenzene 0.57
    dibromomethane 0.39
    1,1,2,2-tetrachloroethane 3.45
    2-methyl-cyclohexyl acetate 5.43
    tetrabutyl urea 4.99
    diisobutyl methanol 1.14
    2-phenylethanol 4.82
    styrene 0.56
    dioctyl adipate 3.83
    dimethyl sulfate 15.37
    ethyl butyrate 3.81
    methyl lactate 4.69
    butyl lactate 3.63
    diethyl carbonate 4.25
    propanediol butyl ether 3.87
    triethyl orthoformate 4.59
    p-tert-butyltoluene 0.96
    methyl 4-tert-butylbenzoate 8.01
    morpholine 7.17
    tert-butylamine 0.46
    n-dodecanol 0.81
    dimethoxymethane 7.9
    ethylene carbonate 4.39
    cyrene 10.94
    2-ethoxyethyl acetate 5.97
    2-ethylhexyl acetate 4.67
    1,2,4-trichlorobenzene 2.48
    4-methylpyridine 4.46
    dibutyl ether 1.18
    2,6-dimethyl-4-heptanol 1.14
    DEF 5.2
    dimethyl isosorbide 19.3
    tetrachloroethylene 2.16
    eugenol 8.71
    triacetin 6.12
    span 80 5.09
    1,4-butanediol 0.61
    1,1-dichloroethane 0.42
    2-methyl-1-pentanol 0.78
    methyl formate 2.34
    2-methyl-1-butanol 0.56
    n-decane 0.06
    butyronitrile 0.82
    3,7-dimethyl-1-octanol 1.33
    1-chlorooctane 0.45
    1-chlorotetradecane 0.25
    n-nonane 0.03
    undecane 0.05
    tert-butylcyclohexane 0.05
    cyclooctane 0.01
    cyclopentanol 0.92
    tetrahydropyran 1.83
    tert-amyl methyl ether 1.09
    2,5,8-trioxanonane 15.43
    1-hexene 0.05
    2-isopropoxyethanol 3.17
    2,2,2-trifluoroethanol 2.45
    methyl butyrate 3.86

    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