Xanthomicrol

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  • Identifiers

    CAS number
    16545-23-6

    Molecular formula
    C18H16O7

    SMILES
    COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 64.73%
    Spicy 47.46%
    Smoky 43.53%
    Vanilla 41.02%
    Burnt 37.95%
    Woody 36.05%
    Sweet 35.83%
    Balsamic 32.9%
    Medicinal 31.39%
    Powdery 27.69%

     

    Flavor
    Bitter 83.38%
    Bland 24.62%
    Parsley 22.02%
    Eugenol 21.74%
    Odorless 21.0%
    Sweet-like 20.18%
    Cedarleaf 20.1%
    Lovage 19.88%
    Ham 19.64%
    Allspice 19.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.51 (weak base)

    Molecular weight
    344.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    865°C

    Melting point expt.

    • 227 - 230 °C

    Flash point

    • 213.86 ˚C est.

  • Synonyms

    • Xanthomicrol
    • 16545-23-6
    • 4',5-dihydroxy-6,7,8-trimethoxyflavone
    • 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-
    • 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one
    • 5-Hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one
    • 3IN82Y8CAA
    • NSC-79323
    • 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one
    • CHEBI:35047
    • DTXSID20167947
    • RefChem:195145
    • DTXCID3090438
    • 5,4'-DIHYDROXY-6,7,8-TRIMETHOXYFLAVONE
    • CHEMBL476121
    • 4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-
    • 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-chromen-4-one
    • UNII-3IN82Y8CAA
    • NSC 79323
    • 8-Methoxycirsimaritin
    • orb1991185
    • SCHEMBL6257160
    • ACon1_000922
    • NSC79323
    • BDBM50412279
    • LMPK12111447
    • AKOS030525194
    • NCGC00169227-01
    • FD137792
    • DS-005366
    • CS-0539316
    • BRD-K34022850-001-01-8
    • FLAVONE, 4',5-DIHYDROXY-6,7,8-TRIMETHOXY-
    • Q27116387
    • 16545-23-6

  • Applications

    Xanthomicrol (CAS 16545-23-6) is a natural phenolic compound that is evaluated for multiple applications across fragrance and personal care, where it may act as an odorant or fragrance ingredient in cosmetics and household products; it is also considered as a precursor or intermediate in organic synthesis; owing to its phenolic structure, it is studied as a stabilizer or antioxidant in polymer and coatings formulations; it may be explored as an aroma component in cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.21
    methanol 0.2
    isopropanol 0.22
    water 0.0
    ethyl acetate 0.95
    n-propanol 0.39
    acetone 0.92
    n-butanol 0.34
    acetonitrile 0.57
    DMF 6.15
    toluene 0.2
    isobutanol 0.36
    1,4-dioxane 1.82
    methyl acetate 1.37
    THF 8.22
    2-butanone 1.62
    n-pentanol 0.48
    sec-butanol 0.38
    n-hexane 0.02
    ethylene glycol 0.37
    NMP 17.81
    cyclohexane 0.04
    DMSO 13.99
    n-butyl acetate 1.53
    n-octanol 0.5
    chloroform 1.34
    n-propyl acetate 1.32
    acetic acid 1.75
    dichloromethane 2.42
    cyclohexanone 4.39
    propylene glycol 0.27
    isopropyl acetate 0.73
    DMAc 12.54
    2-ethoxyethanol 2.42
    isopentanol 0.5
    n-heptane 0.05
    ethyl formate 0.82
    1,2-dichloroethane 2.23
    n-hexanol 0.57
    2-methoxyethanol 3.26
    isobutyl acetate 0.91
    tetrachloromethane 0.18
    n-pentyl acetate 1.39
    transcutol 5.37
    n-heptanol 0.63
    ethylbenzene 0.24
    MIBK 0.88
    2-propoxyethanol 3.69
    tert-butanol 0.53
    MTBE 0.38
    2-butoxyethanol 2.66
    propionic acid 1.24
    o-xylene 0.29
    formic acid 1.13
    diethyl ether 0.3
    m-xylene 0.2
    p-xylene 0.38
    chlorobenzene 0.51
    dimethyl carbonate 1.81
    n-octane 0.03
    formamide 2.35
    cyclopentanone 7.86
    2-pentanone 0.93
    anisole 0.74
    cyclopentyl methyl ether 1.67
    gamma-butyrolactone 11.69
    1-methoxy-2-propanol 2.08
    pyridine 2.84
    3-pentanone 1.13
    furfural 9.14
    n-dodecane 0.04
    diethylene glycol 4.03
    diisopropyl ether 0.13
    tert-amyl alcohol 0.7
    acetylacetone 2.18
    n-hexadecane 0.05
    acetophenone 1.99
    methyl propionate 1.74
    isopentyl acetate 1.76
    trichloroethylene 5.18
    n-nonanol 0.63
    cyclohexanol 0.74
    benzyl alcohol 1.17
    2-ethylhexanol 0.72
    isooctanol 0.66
    dipropyl ether 0.74
    1,2-dichlorobenzene 0.94
    ethyl lactate 1.41
    propylene carbonate 3.65
    n-methylformamide 1.93
    2-pentanol 0.23
    n-pentane 0.01
    1-propoxy-2-propanol 2.33
    1-methoxy-2-propyl acetate 2.86
    2-(2-methoxypropoxy) propanol 3.53
    mesitylene 0.15
    ε-caprolactone 4.59
    p-cymene 0.5
    epichlorohydrin 11.08
    1,1,1-trichloroethane 0.84
    2-aminoethanol 0.53
    morpholine-4-carbaldehyde 10.9
    sulfolane 25.15
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 2.93
    n-hexyl acetate 1.48
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.58
    sec-butyl acetate 0.87
    tert-butyl acetate 1.25
    decalin 0.06
    glycerin 1.54
    diglyme 8.18
    acrylic acid 2.02
    isopropyl myristate 0.75
    n-butyric acid 1.1
    acetyl acetate 0.97
    di(2-ethylhexyl) phthalate 1.31
    ethyl propionate 1.35
    nitromethane 5.53
    1,2-diethoxyethane 1.61
    benzonitrile 1.3
    trioctyl phosphate 0.96
    1-bromopropane 0.57
    gamma-valerolactone 11.78
    n-decanol 0.49
    triethyl phosphate 1.83
    4-methyl-2-pentanol 0.26
    propionitrile 0.88
    vinylene carbonate 3.06
    1,1,2-trichlorotrifluoroethane 12.2
    DMS 2.57
    cumene 0.27
    2-octanol 0.42
    2-hexanone 1.43
    octyl acetate 0.98
    limonene 0.6
    1,2-dimethoxyethane 4.83
    ethyl orthosilicate 1.6
    tributyl phosphate 1.18
    diacetone alcohol 2.72
    N,N-dimethylaniline 0.98
    acrylonitrile 1.78
    aniline 0.71
    1,3-propanediol 0.88
    bromobenzene 0.43
    dibromomethane 1.0
    1,1,2,2-tetrachloroethane 3.74
    2-methyl-cyclohexyl acetate 2.05
    tetrabutyl urea 2.01
    diisobutyl methanol 0.48
    2-phenylethanol 1.72
    styrene 0.22
    dioctyl adipate 1.6
    dimethyl sulfate 6.55
    ethyl butyrate 1.47
    methyl lactate 1.93
    butyl lactate 1.69
    diethyl carbonate 1.3
    propanediol butyl ether 1.75
    triethyl orthoformate 1.71
    p-tert-butyltoluene 0.43
    methyl 4-tert-butylbenzoate 3.16
    morpholine 3.2
    tert-butylamine 0.23
    n-dodecanol 0.38
    dimethoxymethane 3.04
    ethylene carbonate 2.24
    cyrene 5.85
    2-ethoxyethyl acetate 2.6
    2-ethylhexyl acetate 1.51
    1,2,4-trichlorobenzene 1.6
    4-methylpyridine 1.73
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 0.48
    DEF 2.59
    dimethyl isosorbide 8.25
    tetrachloroethylene 2.4
    eugenol 3.1
    triacetin 2.67
    span 80 2.3
    1,4-butanediol 0.45
    1,1-dichloroethane 0.6
    2-methyl-1-pentanol 0.7
    methyl formate 1.83
    2-methyl-1-butanol 0.49
    n-decane 0.06
    butyronitrile 0.57
    3,7-dimethyl-1-octanol 0.61
    1-chlorooctane 0.32
    1-chlorotetradecane 0.17
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.05
    cyclooctane 0.02
    cyclopentanol 1.24
    tetrahydropyran 1.13
    tert-amyl methyl ether 0.59
    2,5,8-trioxanonane 6.17
    1-hexene 0.12
    2-isopropoxyethanol 1.87
    2,2,2-trifluoroethanol 1.37
    methyl butyrate 1.83

    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