Patuletin

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  • Identifiers

    CAS number
    519-96-0

    Molecular formula
    C16H12O8

    SMILES
    COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.26%
    Odorless 56.69%
    Burnt 42.35%
    Smoky 30.74%
    Spicy 25.22%
    Medicinal 23.88%
    Balsamic 22.01%
    Vanilla 21.38%
    Savory 19.44%
    Dry 18.02%

     

    Flavor
    Bitter 86.89%
    Odorless 26.36%
    Bland 24.26%
    Sweet-like 22.81%
    Eugenol 21.96%
    Mild 21.76%
    Parsley 20.67%
    Cedarleaf 20.35%
    Ham 20.27%
    Flat 20.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    10.16 (weak base)

    Molecular weight
    332.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1156°C

    Melting point expt.

    • 262 - 264 °C

    Flash point

    • 256.89 ˚C est.

  • Synonyms

    • Patuletin
    • 6-Methoxyquercetin
    • 519-96-0
    • Quercetagetin 6-methyl ether
    • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone
    • 9BNM33N01N
    • 3,5,7,3',4'-Pentahydroxy-6-methoxyflavone
    • 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one
    • CHEBI:75164
    • DTXSID20199864
    • 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one
    • RefChem:45172
    • DTXCID80122355
    • 208-280-8
    • UNII-9BNM33N01N
    • 6-O-Methylquercetagetin
    • EINECS 208-280-8
    • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-1-benzopyran-4-one
    • 3',4',5,7-Tetrahydroxy-6-methoxyflavonol
    • CHEMBL465155
    • orb2564070
    • SCHEMBL1144553
    • SCHEMBL29929193
    • SCHEMBL29929679
    • BDBM84976
    • JMIFIYIEXODVTO-UHFFFAOYSA-N
    • HY-N12503
    • LMPK12112986
    • FP157207
    • CS-0926326
    • Q6626552
    • 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromen-4-one
    • 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI
    • 519-96-0

  • Applications

    Patuletin, CAS 519-96-0, is a natural flavonoid primarily used in research and development with practical applications including: serving as an intermediate in the synthesis of flavonoid derivatives for pharmaceuticals and agrochemicals; plant-extract based preparations acting as antioxidants in cosmetics and personal care formulations; used as an analytical reference standard for quality control of botanical extracts by HPLC/LC-MS; evaluated as a phytochemical constituent in nutraceutical research; and considered as a potential additive for polymer systems and coatings/plastics to improve stability and performance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.13
    methanol 0.26
    isopropanol 0.16
    water 0.0
    ethyl acetate 0.14
    n-propanol 0.43
    acetone 0.0
    n-butanol 0.32
    acetonitrile 0.01
    DMF 2.55
    toluene 0.0
    isobutanol 0.19
    1,4-dioxane 0.23
    methyl acetate 0.1
    THF 1.1
    2-butanone 0.12
    n-pentanol 0.12
    sec-butanol 0.64
    n-hexane 0.0
    ethylene glycol 0.87
    NMP 6.74
    cyclohexane 0.0
    DMSO 5.47
    n-butyl acetate 0.19
    n-octanol 0.42
    chloroform 0.0
    n-propyl acetate 0.08
    acetic acid 0.15
    dichloromethane 0.0
    cyclohexanone 0.17
    propylene glycol 1.27
    isopropyl acetate 0.12
    DMAc 6.31
    2-ethoxyethanol 2.92
    isopentanol 0.27
    n-heptane 0.01
    ethyl formate 0.05
    1,2-dichloroethane 0.0
    n-hexanol 0.21
    2-methoxyethanol 9.78
    isobutyl acetate 0.03
    tetrachloromethane 0.0
    n-pentyl acetate 0.3
    transcutol 7.61
    n-heptanol 0.45
    ethylbenzene 0.01
    MIBK 0.08
    2-propoxyethanol 4.47
    tert-butanol 0.3
    MTBE 0.14
    2-butoxyethanol 2.63
    propionic acid 0.43
    o-xylene 0.01
    formic acid 0.75
    diethyl ether 0.07
    m-xylene 0.01
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.34
    n-octane 0.0
    formamide 1.31
    cyclopentanone 0.37
    2-pentanone 0.07
    anisole 0.07
    cyclopentyl methyl ether 0.35
    gamma-butyrolactone 0.98
    1-methoxy-2-propanol 9.26
    pyridine 0.11
    3-pentanone 0.09
    furfural 0.79
    n-dodecane 0.0
    diethylene glycol 5.32
    diisopropyl ether 0.02
    tert-amyl alcohol 0.94
    acetylacetone 0.11
    n-hexadecane 0.0
    acetophenone 0.1
    methyl propionate 0.47
    isopentyl acetate 0.21
    trichloroethylene 0.01
    n-nonanol 0.48
    cyclohexanol 0.27
    benzyl alcohol 0.11
    2-ethylhexanol 0.19
    isooctanol 0.32
    dipropyl ether 0.26
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.62
    propylene carbonate 0.21
    n-methylformamide 0.8
    2-pentanol 0.31
    n-pentane 0.0
    1-propoxy-2-propanol 3.45
    1-methoxy-2-propyl acetate 1.36
    2-(2-methoxypropoxy) propanol 3.05
    mesitylene 0.01
    ε-caprolactone 0.6
    p-cymene 0.03
    epichlorohydrin 0.5
    1,1,1-trichloroethane 0.0
    2-aminoethanol 1.71
    morpholine-4-carbaldehyde 5.51
    sulfolane 5.63
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.49
    n-hexyl acetate 0.47
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.84
    sec-butyl acetate 0.08
    tert-butyl acetate 0.28
    decalin 0.0
    glycerin 7.93
    diglyme 6.51
    acrylic acid 0.52
    isopropyl myristate 0.18
    n-butyric acid 0.36
    acetyl acetate 0.03
    di(2-ethylhexyl) phthalate 0.23
    ethyl propionate 0.18
    nitromethane 0.24
    1,2-diethoxyethane 0.66
    benzonitrile 0.02
    trioctyl phosphate 0.24
    1-bromopropane 0.01
    gamma-valerolactone 2.0
    n-decanol 0.3
    triethyl phosphate 0.34
    4-methyl-2-pentanol 0.15
    propionitrile 0.04
    vinylene carbonate 0.12
    1,1,2-trichlorotrifluoroethane 2.23
    DMS 0.41
    cumene 0.01
    2-octanol 0.32
    2-hexanone 0.07
    octyl acetate 0.29
    limonene 0.05
    1,2-dimethoxyethane 2.08
    ethyl orthosilicate 0.32
    tributyl phosphate 0.21
    diacetone alcohol 1.9
    N,N-dimethylaniline 0.11
    acrylonitrile 0.08
    aniline 0.07
    1,3-propanediol 2.31
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.21
    tetrabutyl urea 0.47
    diisobutyl methanol 0.14
    2-phenylethanol 0.18
    styrene 0.0
    dioctyl adipate 0.36
    dimethyl sulfate 1.5
    ethyl butyrate 0.26
    methyl lactate 2.53
    butyl lactate 0.92
    diethyl carbonate 0.16
    propanediol butyl ether 2.74
    triethyl orthoformate 0.51
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.99
    morpholine 1.37
    tert-butylamine 0.08
    n-dodecanol 0.17
    dimethoxymethane 1.84
    ethylene carbonate 0.09
    cyrene 2.37
    2-ethoxyethyl acetate 0.71
    2-ethylhexyl acetate 0.15
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.06
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.14
    DEF 0.93
    dimethyl isosorbide 3.53
    tetrachloroethylene 0.01
    eugenol 1.12
    triacetin 0.73
    span 80 1.9
    1,4-butanediol 0.36
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.16
    methyl formate 0.21
    2-methyl-1-butanol 0.43
    n-decane 0.01
    butyronitrile 0.03
    3,7-dimethyl-1-octanol 0.25
    1-chlorooctane 0.04
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.43
    tetrahydropyran 0.11
    tert-amyl methyl ether 0.43
    2,5,8-trioxanonane 4.71
    1-hexene 0.0
    2-isopropoxyethanol 1.18
    2,2,2-trifluoroethanol 0.13
    methyl butyrate 0.19

    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