Xanthone

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  • Identifiers

    CAS number
    90-47-1

    Molecular formula
    C13H8O2

    SMILES
    C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Sweet 67.23%
    Phenolic 48.27%
    Coumarinic 44.82%
    Burnt 36.23%
    Bitter 35.36%
    Powdery 35.0%
    Balsamic 32.85%
    Coconut 32.37%
    Musty 32.31%
    Medicinal 32.02%

     

    Flavor
    Bitter 93.74%
    Tonka 24.05%
    Very strong 20.56%
    Moth ball 20.38%
    Naphthelene 20.05%
    Indole 19.89%
    Tar 19.23%
    New mown hay 19.07%
    Tarry 19.06%
    Nitrile 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.45 (neutral)

    Molecular weight
    196.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    349°C

    Flash point

    • 158.52 ˚C est.

  • Synonyms

    • XANTHONE
    • 9H-Xanthen-9-one
    • 90-47-1
    • Xanthen-9-one
    • 9-Xanthenone
    • Benzophenone oxide
    • Xanthenone
    • 9-Oxoxanthene
    • Genicide
    • Diphenylene ketone oxide
    • 9-Xanthone
    • Dibenzo-gamma-pyrone
    • 9H-Xanthene, 9-oxo-
    • DTXSID6021795
    • 9749WEV0CA
    • NSC-14978
    • DTXCID201795
    • CHEBI:37647
    • RefChem:195149
    • 201-997-7
    • Xanthene, 9-oxo-
    • MFCD00005060
    • Dibenzo-.gamma.-pyrone
    • NSC 14978
    • CHEMBL186784
    • E 6
    • NSC14978
    • ST024714
    • Caswell No. 905
    • diphenyline ketone oxide
    • EINECS 201-997-7
    • EPA Pesticide Chemical Code 086503
    • UNII-9749WEV0CA
    • AI3-00077
    • xanthene-9-one
    • Xanthone (Genicide)
    • Xanthone (Standard)
    • Xanthone, 97%
    • XANTHONE [MI]
    • Spectrum2_000052
    • Spectrum3_001884
    • XANTHONE [USP-RS]
    • SCHEMBL41161
    • BSPBio_003388
    • SPECTRUM200523
    • MLS002207109
    • SCHEMBL654268
    • SCHEMBL694630
    • SPBio_000203
    • ghl.PD_Mitscher_leg0.1212
    • orb1304774
    • SCHEMBL3286115
    • SCHEMBL3367763
    • SCHEMBL3368451
    • SCHEMBL29358061
    • SCHEMBL29398266
    • HY-N0126R
    • KBio3_002891
    • WLN: T C666 BO IVJ
    • HMS3651G22
    • HY-N0126
    • STR05546
    • Tox21_301151
    • BDBM50155411
    • CCG-38356
    • EBC-13728
    • MSK161079
    • s2372
    • SBB069491
    • STK372481
    • AKOS001213782
    • FX29267
    • SDCCGMLS-0066462.P001
    • CAS-90-47-1
    • NCGC00095484-01
    • NCGC00095484-02
    • NCGC00095484-03
    • NCGC00255049-01
    • DA-68731
    • SMR000112239
    • SY017687
    • CS-0007833
    • NS00039360
    • SW219800-1
    • X0005
    • EN300-20176
    • C22599
    • F15407
    • AC-907/21098006
    • F358255
    • Q421789
    • SR-05000002437
    • SR-05000002437-1
    • BRD-K27135764-001-08-7
    • F8889-9282
    • Z104477176
    • Xanthone, United States Pharmacopeia (USP) Reference Standard
    • InChI=1/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8
    • 90-47-1

  • Applications

    Xanthone (CAS 90-47-1) is primarily used as a chemical intermediate and building block in organic synthesis. It serves as a starting point for preparing xanthone derivatives and related polycyclic heterocycles, enabling routes to pharmaceutical and agrochemical candidates. It also functions in pigment and dye chemistry as a precursor to xanthone-based dyes and pigments for coatings and inks. In research settings, xanthone provides a versatile scaffold for developing fluorescent compounds and other functional materials. Additionally, it may be employed as a specialty building block in the synthesis of complex natural product-like structures.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.08
    methanol 2.84
    isopropanol 4.65
    water 0.08
    ethyl acetate 30.12
    n-propanol 5.42
    acetone 29.85
    n-butanol 5.81
    acetonitrile 15.8
    DMF 95.44
    toluene 23.8
    isobutanol 5.76
    1,4-dioxane 47.58
    methyl acetate 39.65
    THF 71.43
    2-butanone 31.91
    n-pentanol 7.88
    sec-butanol 5.51
    n-hexane 4.06
    ethylene glycol 2.35
    NMP 106.23
    cyclohexane 6.75
    DMSO 36.98
    n-butyl acetate 40.67
    n-octanol 16.95
    chloroform 111.59
    n-propyl acetate 38.06
    acetic acid 18.49
    dichloromethane 123.51
    cyclohexanone 77.34
    propylene glycol 2.1
    isopropyl acetate 24.56
    DMAc 97.0
    2-ethoxyethanol 14.94
    isopentanol 8.25
    n-heptane 5.38
    ethyl formate 31.0
    1,2-dichloroethane 99.65
    n-hexanol 15.3
    2-methoxyethanol 17.42
    isobutyl acetate 29.38
    tetrachloromethane 18.71
    n-pentyl acetate 39.92
    transcutol 59.86
    n-heptanol 14.23
    ethylbenzene 27.86
    MIBK 23.47
    2-propoxyethanol 25.45
    tert-butanol 7.53
    MTBE 10.18
    2-butoxyethanol 25.3
    propionic acid 17.38
    o-xylene 23.0
    formic acid 4.33
    diethyl ether 14.79
    m-xylene 19.57
    p-xylene 38.57
    chlorobenzene 51.6
    dimethyl carbonate 29.61
    n-octane 5.35
    formamide 14.6
    cyclopentanone 88.18
    2-pentanone 26.5
    anisole 36.73
    cyclopentyl methyl ether 31.17
    gamma-butyrolactone 111.57
    1-methoxy-2-propanol 13.46
    pyridine 86.43
    3-pentanone 28.61
    furfural 111.64
    n-dodecane 4.55
    diethylene glycol 19.08
    diisopropyl ether 8.52
    tert-amyl alcohol 8.13
    acetylacetone 43.12
    n-hexadecane 5.3
    acetophenone 54.39
    methyl propionate 31.0
    isopentyl acetate 37.18
    trichloroethylene 188.49
    n-nonanol 16.94
    cyclohexanol 12.58
    benzyl alcohol 28.52
    2-ethylhexanol 16.3
    isooctanol 13.57
    dipropyl ether 19.74
    1,2-dichlorobenzene 62.0
    ethyl lactate 19.63
    propylene carbonate 73.73
    n-methylformamide 25.48
    2-pentanol 5.46
    n-pentane 2.35
    1-propoxy-2-propanol 20.11
    1-methoxy-2-propyl acetate 37.29
    2-(2-methoxypropoxy) propanol 30.51
    mesitylene 15.0
    ε-caprolactone 70.61
    p-cymene 19.43
    epichlorohydrin 98.63
    1,1,1-trichloroethane 59.51
    2-aminoethanol 3.72
    morpholine-4-carbaldehyde 86.68
    sulfolane 104.76
    2,2,4-trimethylpentane 2.05
    2-methyltetrahydrofuran 40.41
    n-hexyl acetate 47.27
    isooctane 1.61
    2-(2-butoxyethoxy)ethanol 34.11
    sec-butyl acetate 26.39
    tert-butyl acetate 24.58
    decalin 7.0
    glycerin 5.22
    diglyme 78.58
    acrylic acid 21.41
    isopropyl myristate 21.38
    n-butyric acid 21.69
    acetyl acetate 30.12
    di(2-ethylhexyl) phthalate 21.57
    ethyl propionate 34.23
    nitromethane 43.17
    1,2-diethoxyethane 37.81
    benzonitrile 52.08
    trioctyl phosphate 15.71
    1-bromopropane 30.97
    gamma-valerolactone 92.89
    n-decanol 13.77
    triethyl phosphate 25.39
    4-methyl-2-pentanol 6.6
    propionitrile 19.32
    vinylene carbonate 79.2
    1,1,2-trichlorotrifluoroethane 57.89
    DMS 55.66
    cumene 20.97
    2-octanol 13.02
    2-hexanone 35.59
    octyl acetate 25.85
    limonene 20.58
    1,2-dimethoxyethane 55.63
    ethyl orthosilicate 22.7
    tributyl phosphate 19.74
    diacetone alcohol 24.02
    N,N-dimethylaniline 32.86
    acrylonitrile 34.24
    aniline 23.31
    1,3-propanediol 6.28
    bromobenzene 52.33
    dibromomethane 78.46
    1,1,2,2-tetrachloroethane 124.99
    2-methyl-cyclohexyl acetate 32.56
    tetrabutyl urea 28.82
    diisobutyl methanol 12.15
    2-phenylethanol 34.65
    styrene 31.16
    dioctyl adipate 31.89
    dimethyl sulfate 45.34
    ethyl butyrate 34.83
    methyl lactate 16.99
    butyl lactate 26.84
    diethyl carbonate 31.57
    propanediol butyl ether 17.64
    triethyl orthoformate 26.54
    p-tert-butyltoluene 16.16
    methyl 4-tert-butylbenzoate 43.25
    morpholine 37.14
    tert-butylamine 5.89
    n-dodecanol 11.68
    dimethoxymethane 40.23
    ethylene carbonate 63.96
    cyrene 37.38
    2-ethoxyethyl acetate 47.57
    2-ethylhexyl acetate 34.25
    1,2,4-trichlorobenzene 68.83
    4-methylpyridine 63.01
    dibutyl ether 27.19
    2,6-dimethyl-4-heptanol 12.15
    DEF 47.27
    dimethyl isosorbide 62.79
    tetrachloroethylene 104.85
    eugenol 43.5
    triacetin 47.96
    span 80 25.57
    1,4-butanediol 4.1
    1,1-dichloroethane 48.51
    2-methyl-1-pentanol 10.84
    methyl formate 29.45
    2-methyl-1-butanol 7.23
    n-decane 6.94
    butyronitrile 18.57
    3,7-dimethyl-1-octanol 14.95
    1-chlorooctane 22.7
    1-chlorotetradecane 10.88
    n-nonane 6.62
    undecane 5.48
    tert-butylcyclohexane 5.03
    cyclooctane 3.66
    cyclopentanol 15.45
    tetrahydropyran 33.81
    tert-amyl methyl ether 11.92
    2,5,8-trioxanonane 54.54
    1-hexene 12.13
    2-isopropoxyethanol 14.62
    2,2,2-trifluoroethanol 15.38
    methyl butyrate 48.39

    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