Calabaxanthone

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  • Identifiers

    CAS number
    39011-96-6

    Molecular formula
    C24H24O5

    SMILES
    CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 45.2%
    Woody 38.59%
    Phenolic 37.92%
    Fruity 36.08%
    Sweet 31.38%
    Herbal 29.36%
    Dry 28.95%
    Powdery 23.93%
    Leathery 23.48%
    Animal 23.25%

     

    Flavor
    Bitter 87.24%
    Parsley 20.16%
    Cedarleaf 19.58%
    Lovage 19.24%
    Ripe apricot 18.54%
    Red fruit 18.36%
    Heather 18.09%
    Broom 17.88%
    Basil 17.67%
    Eugenol 17.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    9.09 (weak base)

    Molecular weight
    392.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1114°C

    Melting point expt.

    • 172 °C

    Flash point

    • 227.07 ˚C est.

  • Synonyms

    • Calabaxanthone
    • 39011-96-6
    • 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
    • DTXSID40321281
    • 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one
    • 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one, 9CI
    • 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one
    • 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano(3,2-b)xanthen-6-one, 9ci
    • RefChem:122680
    • DTXCID40272401
    • NSC372808
    • NSC 372808
    • NSC-372808
    • 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-
    • Y7Z3U6WUB8
    • CHEBI:172627
    • 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-
    • 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
    • 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
    • 8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-ENYL)-5-OXIDANYL-PYRANO(3,2-B)XANTHEN-6-ONE
    • 39011-96-6

  • Applications

    Calabaxanthone (CAS 39011-96-6) is used in several industrial contexts as a chemical building block. In pharmaceuticals and related organic synthesis, it is commonly evaluated as an intermediate for the construction of xanthone-based scaffolds. In materials, it may serve as an antioxidant or processing stabilizer in polymers and plastic formulations, helping to improve durability. For coatings and inks, it can function as a pigment/dye precursor or be incorporated via coupling reactions to impart color or functional properties. In cosmetics and personal care, it is sometimes investigated as an antioxidant ingredient or cosmetic intermediate, subject to formulation limits and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.74
    methanol 2.43
    isopropanol 1.92
    water 0.0
    ethyl acetate 23.44
    n-propanol 3.61
    acetone 16.53
    n-butanol 3.27
    acetonitrile 7.47
    DMF 59.76
    toluene 11.66
    isobutanol 3.27
    1,4-dioxane 31.62
    methyl acetate 26.99
    THF 66.51
    2-butanone 25.73
    n-pentanol 2.75
    sec-butanol 2.92
    n-hexane 0.19
    ethylene glycol 1.35
    NMP 145.27
    cyclohexane 0.5
    DMSO 39.91
    n-butyl acetate 18.4
    n-octanol 1.94
    chloroform 154.13
    n-propyl acetate 15.13
    acetic acid 25.08
    dichloromethane 128.82
    cyclohexanone 49.65
    propylene glycol 2.42
    isopropyl acetate 15.5
    DMAc 124.42
    2-ethoxyethanol 11.63
    isopentanol 3.78
    n-heptane 0.19
    ethyl formate 11.54
    1,2-dichloroethane 51.27
    n-hexanol 3.15
    2-methoxyethanol 20.34
    isobutyl acetate 12.32
    tetrachloromethane 4.81
    n-pentyl acetate 12.14
    transcutol 73.26
    n-heptanol 2.49
    ethylbenzene 4.35
    MIBK 11.89
    2-propoxyethanol 24.66
    tert-butanol 2.68
    MTBE 5.12
    2-butoxyethanol 13.77
    propionic acid 13.51
    o-xylene 6.25
    formic acid 7.0
    diethyl ether 5.41
    m-xylene 6.52
    p-xylene 6.61
    chlorobenzene 24.49
    dimethyl carbonate 30.89
    n-octane 0.1
    formamide 10.97
    cyclopentanone 71.54
    2-pentanone 17.29
    anisole 15.24
    cyclopentyl methyl ether 22.64
    gamma-butyrolactone 97.23
    1-methoxy-2-propanol 16.3
    pyridine 55.67
    3-pentanone 18.21
    furfural 77.34
    n-dodecane 0.13
    diethylene glycol 17.18
    diisopropyl ether 1.94
    tert-amyl alcohol 3.54
    acetylacetone 37.03
    n-hexadecane 0.16
    acetophenone 23.18
    methyl propionate 31.82
    isopentyl acetate 18.93
    trichloroethylene 208.26
    n-nonanol 2.42
    cyclohexanol 6.26
    benzyl alcohol 12.75
    2-ethylhexanol 3.34
    isooctanol 2.66
    dipropyl ether 5.45
    1,2-dichlorobenzene 28.41
    ethyl lactate 11.68
    propylene carbonate 46.68
    n-methylformamide 18.38
    2-pentanol 2.11
    n-pentane 0.16
    1-propoxy-2-propanol 16.92
    1-methoxy-2-propyl acetate 39.14
    2-(2-methoxypropoxy) propanol 26.39
    mesitylene 3.04
    ε-caprolactone 52.14
    p-cymene 3.73
    epichlorohydrin 129.25
    1,1,1-trichloroethane 36.03
    2-aminoethanol 3.01
    morpholine-4-carbaldehyde 109.72
    sulfolane 121.03
    2,2,4-trimethylpentane 0.25
    2-methyltetrahydrofuran 33.6
    n-hexyl acetate 13.53
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 25.43
    sec-butyl acetate 12.19
    tert-butyl acetate 15.87
    decalin 0.54
    glycerin 7.34
    diglyme 57.66
    acrylic acid 18.64
    isopropyl myristate 6.2
    n-butyric acid 16.52
    acetyl acetate 23.62
    di(2-ethylhexyl) phthalate 12.02
    ethyl propionate 17.49
    nitromethane 67.63
    1,2-diethoxyethane 17.72
    benzonitrile 17.36
    trioctyl phosphate 5.6
    1-bromopropane 13.11
    gamma-valerolactone 122.91
    n-decanol 1.77
    triethyl phosphate 12.83
    4-methyl-2-pentanol 2.03
    propionitrile 8.38
    vinylene carbonate 50.76
    1,1,2-trichlorotrifluoroethane 106.95
    DMS 36.62
    cumene 3.03
    2-octanol 1.48
    2-hexanone 12.59
    octyl acetate 8.21
    limonene 4.71
    1,2-dimethoxyethane 27.64
    ethyl orthosilicate 11.02
    tributyl phosphate 8.34
    diacetone alcohol 18.35
    N,N-dimethylaniline 11.6
    acrylonitrile 16.17
    aniline 18.47
    1,3-propanediol 5.35
    bromobenzene 28.75
    dibromomethane 51.76
    1,1,2,2-tetrachloroethane 132.7
    2-methyl-cyclohexyl acetate 18.61
    tetrabutyl urea 12.85
    diisobutyl methanol 2.46
    2-phenylethanol 15.26
    styrene 5.83
    dioctyl adipate 14.96
    dimethyl sulfate 63.39
    ethyl butyrate 15.8
    methyl lactate 21.33
    butyl lactate 12.61
    diethyl carbonate 13.87
    propanediol butyl ether 9.93
    triethyl orthoformate 14.37
    p-tert-butyltoluene 3.36
    methyl 4-tert-butylbenzoate 23.37
    morpholine 42.17
    tert-butylamine 1.28
    n-dodecanol 1.35
    dimethoxymethane 35.21
    ethylene carbonate 36.14
    cyrene 33.46
    2-ethoxyethyl acetate 29.59
    2-ethylhexyl acetate 16.83
    1,2,4-trichlorobenzene 48.57
    4-methylpyridine 47.34
    dibutyl ether 3.94
    2,6-dimethyl-4-heptanol 2.46
    DEF 33.06
    dimethyl isosorbide 64.36
    tetrachloroethylene 58.13
    eugenol 21.56
    triacetin 31.51
    span 80 16.84
    1,4-butanediol 1.87
    1,1-dichloroethane 32.92
    2-methyl-1-pentanol 3.77
    methyl formate 18.16
    2-methyl-1-butanol 4.47
    n-decane 0.2
    butyronitrile 7.04
    3,7-dimethyl-1-octanol 3.23
    1-chlorooctane 1.64
    1-chlorotetradecane 0.77
    n-nonane 0.15
    undecane 0.16
    tert-butylcyclohexane 0.38
    cyclooctane 0.18
    cyclopentanol 8.42
    tetrahydropyran 20.65
    tert-amyl methyl ether 5.86
    2,5,8-trioxanonane 43.05
    1-hexene 1.16
    2-isopropoxyethanol 9.11
    2,2,2-trifluoroethanol 9.73
    methyl butyrate 20.67

    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