Patulitrin

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  • Identifiers

    CAS number
    19833-25-1

    Molecular formula
    C22H22O13

    SMILES
    COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

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  • Odor profile

    Fragrance
    Odorless 75.11%
    Phenolic 33.92%
    Vanilla 29.17%
    Burnt 27.25%
    Smoky 22.6%
    Milky 20.86%
    Savory 20.72%
    Balsamic 19.29%
    Spicy 17.37%
    Caramellic 17.09%

     

    Flavor
    Bitter 75.95%
    Odorless 36.64%
    Bland 34.39%
    Sweet-like 26.96%
    Very mild 21.1%
    Eugenol 20.78%
    Parsley 20.11%
    Cedarleaf 20.03%
    Mild 19.65%
    Lovage 19.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    8.74 (weak base)

    Molecular weight
    494.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3720°C

    Flash point

    • 308.06 ˚C est.

  • Synonyms

    • Patulitrin
    • 19833-25-1
    • Patuletin 7-glucoside
    • QDS9V72Z7E
    • 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
    • RefChem:1094324
    • 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
    • Patuletin-7-O-glucoside
    • Patuletin 7-O-glucoside
    • 6-Methoxyquercetin 7-glucoside
    • CHEMBL480855
    • orb1681935
    • SCHEMBL30833585
    • ACon1_001820
    • 6-Methoxyquercetin 7-O-glucoside
    • CHEBI:192441
    • Patuletin 7-beta-D-glucopyranoside
    • HY-N10020
    • AKOS040762166
    • FS-8262
    • NCGC00180107-01
    • 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
    • CS-0253693
    • 2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
    • 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-6-methoxy-
    • 19833-25-1

  • Applications

    Patulitrin, CAS 19833-25-1, may serve as an intermediate in chemical synthesis and may be used as a solvent or co-solvent in manufacturing; it may also function as a stabilizer in polymer formulations and as a chelating agent in formulations, and may act as a surfactant or processing aid in coatings, inks, and cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.72
    methanol 2.94
    isopropanol 1.01
    water 0.11
    ethyl acetate 0.11
    n-propanol 2.34
    acetone 0.16
    n-butanol 0.8
    acetonitrile 0.07
    DMF 11.56
    toluene 0.01
    isobutanol 0.52
    1,4-dioxane 1.57
    methyl acetate 0.29
    THF 2.58
    2-butanone 0.48
    n-pentanol 0.27
    sec-butanol 1.09
    n-hexane 0.0
    ethylene glycol 13.47
    NMP 15.25
    cyclohexane 0.01
    DMSO 17.85
    n-butyl acetate 0.06
    n-octanol 0.31
    chloroform 0.01
    n-propyl acetate 0.06
    acetic acid 3.95
    dichloromethane 0.02
    cyclohexanone 0.45
    propylene glycol 14.71
    isopropyl acetate 0.06
    DMAc 13.45
    2-ethoxyethanol 7.13
    isopentanol 0.25
    n-heptane 0.01
    ethyl formate 0.22
    1,2-dichloroethane 0.03
    n-hexanol 0.15
    2-methoxyethanol 27.22
    isobutyl acetate 0.02
    tetrachloromethane 0.0
    n-pentyl acetate 0.18
    transcutol 7.84
    n-heptanol 0.39
    ethylbenzene 0.01
    MIBK 0.05
    2-propoxyethanol 3.56
    tert-butanol 0.4
    MTBE 0.1
    2-butoxyethanol 2.94
    propionic acid 1.81
    o-xylene 0.01
    formic acid 15.82
    diethyl ether 0.16
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.53
    n-octane 0.01
    formamide 14.24
    cyclopentanone 1.15
    2-pentanone 0.16
    anisole 0.04
    cyclopentyl methyl ether 0.32
    gamma-butyrolactone 1.99
    1-methoxy-2-propanol 12.66
    pyridine 0.48
    3-pentanone 0.16
    furfural 1.54
    n-dodecane 0.0
    diethylene glycol 8.01
    diisopropyl ether 0.02
    tert-amyl alcohol 0.49
    acetylacetone 0.2
    n-hexadecane 0.0
    acetophenone 0.07
    methyl propionate 0.43
    isopentyl acetate 0.05
    trichloroethylene 0.04
    n-nonanol 0.31
    cyclohexanol 0.4
    benzyl alcohol 0.16
    2-ethylhexanol 0.06
    isooctanol 0.19
    dipropyl ether 0.15
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.53
    propylene carbonate 0.3
    n-methylformamide 5.91
    2-pentanol 0.31
    n-pentane 0.01
    1-propoxy-2-propanol 1.9
    1-methoxy-2-propyl acetate 0.39
    2-(2-methoxypropoxy) propanol 1.94
    mesitylene 0.0
    ε-caprolactone 0.77
    p-cymene 0.01
    epichlorohydrin 1.07
    1,1,1-trichloroethane 0.0
    2-aminoethanol 14.33
    morpholine-4-carbaldehyde 13.9
    sulfolane 6.33
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.64
    n-hexyl acetate 0.22
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.42
    sec-butyl acetate 0.03
    tert-butyl acetate 0.07
    decalin 0.0
    glycerin 41.54
    diglyme 5.52
    acrylic acid 2.91
    isopropyl myristate 0.05
    n-butyric acid 0.7
    acetyl acetate 0.05
    di(2-ethylhexyl) phthalate 0.11
    ethyl propionate 0.08
    nitromethane 2.79
    1,2-diethoxyethane 0.43
    benzonitrile 0.03
    trioctyl phosphate 0.12
    1-bromopropane 0.02
    gamma-valerolactone 6.14
    n-decanol 0.18
    triethyl phosphate 0.09
    4-methyl-2-pentanol 0.07
    propionitrile 0.11
    vinylene carbonate 0.26
    1,1,2-trichlorotrifluoroethane 4.81
    DMS 0.21
    cumene 0.0
    2-octanol 0.2
    2-hexanone 0.07
    octyl acetate 0.13
    limonene 0.02
    1,2-dimethoxyethane 2.81
    ethyl orthosilicate 0.08
    tributyl phosphate 0.08
    diacetone alcohol 0.8
    N,N-dimethylaniline 0.05
    acrylonitrile 0.24
    aniline 0.13
    1,3-propanediol 10.2
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 0.05
    tetrabutyl urea 0.23
    diisobutyl methanol 0.03
    2-phenylethanol 0.1
    styrene 0.01
    dioctyl adipate 0.15
    dimethyl sulfate 1.49
    ethyl butyrate 0.07
    methyl lactate 3.39
    butyl lactate 0.66
    diethyl carbonate 0.05
    propanediol butyl ether 3.92
    triethyl orthoformate 0.15
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.4
    morpholine 5.8
    tert-butylamine 0.09
    n-dodecanol 0.1
    dimethoxymethane 4.04
    ethylene carbonate 0.19
    cyrene 2.31
    2-ethoxyethyl acetate 0.48
    2-ethylhexyl acetate 0.03
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.13
    dibutyl ether 0.11
    2,6-dimethyl-4-heptanol 0.03
    DEF 0.95
    dimethyl isosorbide 1.48
    tetrachloroethylene 0.05
    eugenol 0.61
    triacetin 0.47
    span 80 1.91
    1,4-butanediol 2.2
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.11
    methyl formate 2.18
    2-methyl-1-butanol 0.42
    n-decane 0.01
    butyronitrile 0.06
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.02
    tetrahydropyran 0.47
    tert-amyl methyl ether 0.15
    2,5,8-trioxanonane 3.62
    1-hexene 0.01
    2-isopropoxyethanol 1.6
    2,2,2-trifluoroethanol 1.63
    methyl butyrate 0.12

    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