2,4,6-Trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl hexopyranoside

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  • Identifiers

    CAS number
    519-39-1

    Molecular formula
    C21H22O11

    SMILES
    C1=CC(=CC=C1C=CC(=O)C2=C(C(=C(C=C2O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

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  • Odor profile

    Fragrance
    Odorless 76.26%
    Phenolic 27.37%
    Vanilla 26.57%
    Savory 23.46%
    Spicy 22.95%
    Balsamic 21.11%
    Milky 20.46%
    Bitter 20.36%
    Burnt 19.99%
    Sweet 19.16%

     

    Flavor
    Bitter 86.46%
    Odorless 37.98%
    Bland 31.04%
    Sweet-like 24.36%
    Cedarleaf 20.21%
    Mild 20.0%
    Lovage 19.59%
    Parsley 19.49%
    Nitrile 19.38%
    Very mild 19.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    8.6 (weak base)

    Molecular weight
    450.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2855°C

    Flash point

    • 297.59 ˚C est.

  • Synonyms

    • DTXSID201124794
    • 2,4,6-Trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl hexopyranoside
    • 1-[3-(I+/--D-Glucopyranosyloxy)-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
    • 519-39-1
    • 519-39-1

  • Applications

    Chemical name 2,4,6-Trihydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl hexopyranoside, CAS 519-39-1, is a polyphenolic glycoside with potential uses as a functional additive in cosmetics and personal care as an antioxidant and stabilizer; it may also serve as a fragrance ingredient or fragrance precursor due to the hydroxycinnamoyl-phenyl moiety; in polymer and coatings formulations it can function as a secondary antioxidant or UV-stabilizer; in cleaning products it can contribute to formulation stability and aroma; and it is often used as an intermediate in the synthesis of polyphenol-derived glycosides for bio-based materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 60.12
    methanol 76.13
    isopropanol 38.63
    water 1.91
    ethyl acetate 16.93
    n-propanol 51.44
    acetone 131.5
    n-butanol 16.79
    acetonitrile 23.41
    DMF 222.74
    toluene 1.02
    isobutanol 11.23
    1,4-dioxane 36.51
    methyl acetate 26.31
    THF 116.72
    2-butanone 48.41
    n-pentanol 5.9
    sec-butanol 19.19
    n-hexane 0.08
    ethylene glycol 152.67
    NMP 150.27
    cyclohexane 0.3
    DMSO 1244.74
    n-butyl acetate 1.37
    n-octanol 2.5
    chloroform 0.45
    n-propyl acetate 2.55
    acetic acid 238.24
    dichloromethane 0.65
    cyclohexanone 21.58
    propylene glycol 164.03
    isopropyl acetate 5.82
    DMAc 237.79
    2-ethoxyethanol 105.53
    isopentanol 5.22
    n-heptane 0.24
    ethyl formate 12.07
    1,2-dichloroethane 1.84
    n-hexanol 2.76
    2-methoxyethanol 341.71
    isobutyl acetate 0.61
    tetrachloromethane 0.17
    n-pentyl acetate 2.17
    transcutol 55.8
    n-heptanol 3.09
    ethylbenzene 0.3
    MIBK 4.66
    2-propoxyethanol 39.33
    tert-butanol 19.66
    MTBE 4.3
    2-butoxyethanol 16.35
    propionic acid 49.72
    o-xylene 0.67
    formic acid 272.12
    diethyl ether 9.53
    m-xylene 0.51
    p-xylene 0.29
    chlorobenzene 0.28
    dimethyl carbonate 26.48
    n-octane 0.15
    formamide 368.65
    cyclopentanone 66.09
    2-pentanone 22.94
    anisole 2.0
    cyclopentyl methyl ether 11.1
    gamma-butyrolactone 82.11
    1-methoxy-2-propanol 169.61
    pyridine 16.82
    3-pentanone 14.04
    furfural 30.35
    n-dodecane 0.11
    diethylene glycol 77.13
    diisopropyl ether 0.85
    tert-amyl alcohol 10.61
    acetylacetone 44.34
    n-hexadecane 0.12
    acetophenone 2.83
    methyl propionate 30.6
    isopentyl acetate 0.94
    trichloroethylene 2.16
    n-nonanol 2.63
    cyclohexanol 7.77
    benzyl alcohol 4.4
    2-ethylhexanol 0.93
    isooctanol 1.75
    dipropyl ether 3.55
    1,2-dichlorobenzene 0.21
    ethyl lactate 8.85
    propylene carbonate 10.03
    n-methylformamide 147.95
    2-pentanol 6.6
    n-pentane 0.2
    1-propoxy-2-propanol 18.45
    1-methoxy-2-propyl acetate 7.88
    2-(2-methoxypropoxy) propanol 14.29
    mesitylene 0.28
    ε-caprolactone 15.83
    p-cymene 0.25
    epichlorohydrin 40.78
    1,1,1-trichloroethane 0.48
    2-aminoethanol 172.45
    morpholine-4-carbaldehyde 102.83
    sulfolane 173.23
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 21.63
    n-hexyl acetate 2.53
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 22.59
    sec-butyl acetate 1.1
    tert-butyl acetate 5.13
    decalin 0.05
    glycerin 295.89
    diglyme 37.87
    acrylic acid 60.29
    isopropyl myristate 1.12
    n-butyric acid 25.05
    acetyl acetate 7.14
    di(2-ethylhexyl) phthalate 1.46
    ethyl propionate 3.52
    nitromethane 327.53
    1,2-diethoxyethane 6.65
    benzonitrile 1.31
    trioctyl phosphate 1.55
    1-bromopropane 0.83
    gamma-valerolactone 114.53
    n-decanol 1.98
    triethyl phosphate 1.41
    4-methyl-2-pentanol 1.66
    propionitrile 8.45
    vinylene carbonate 7.76
    1,1,2-trichlorotrifluoroethane 55.48
    DMS 4.07
    cumene 0.16
    2-octanol 1.55
    2-hexanone 3.68
    octyl acetate 2.05
    limonene 0.47
    1,2-dimethoxyethane 45.98
    ethyl orthosilicate 1.24
    tributyl phosphate 1.26
    diacetone alcohol 27.3
    N,N-dimethylaniline 1.49
    acrylonitrile 15.74
    aniline 4.78
    1,3-propanediol 138.54
    bromobenzene 0.15
    dibromomethane 0.42
    1,1,2,2-tetrachloroethane 2.26
    2-methyl-cyclohexyl acetate 1.28
    tetrabutyl urea 3.14
    diisobutyl methanol 0.62
    2-phenylethanol 2.41
    styrene 0.32
    dioctyl adipate 2.39
    dimethyl sulfate 48.56
    ethyl butyrate 1.87
    methyl lactate 59.35
    butyl lactate 4.98
    diethyl carbonate 1.23
    propanediol butyl ether 18.75
    triethyl orthoformate 2.1
    p-tert-butyltoluene 0.26
    methyl 4-tert-butylbenzoate 5.0
    morpholine 80.2
    tert-butylamine 3.23
    n-dodecanol 1.38
    dimethoxymethane 123.68
    ethylene carbonate 6.56
    cyrene 23.53
    2-ethoxyethyl acetate 5.86
    2-ethylhexyl acetate 0.59
    1,2,4-trichlorobenzene 0.46
    4-methylpyridine 5.26
    dibutyl ether 1.61
    2,6-dimethyl-4-heptanol 0.62
    DEF 27.37
    dimethyl isosorbide 19.04
    tetrachloroethylene 1.6
    eugenol 5.78
    triacetin 6.21
    span 80 11.58
    1,4-butanediol 32.7
    1,1-dichloroethane 0.79
    2-methyl-1-pentanol 2.23
    methyl formate 93.57
    2-methyl-1-butanol 6.38
    n-decane 0.21
    butyronitrile 4.28
    3,7-dimethyl-1-octanol 1.24
    1-chlorooctane 0.5
    1-chlorotetradecane 0.22
    n-nonane 0.19
    undecane 0.14
    tert-butylcyclohexane 0.03
    cyclooctane 0.14
    cyclopentanol 23.09
    tetrahydropyran 17.62
    tert-amyl methyl ether 3.62
    2,5,8-trioxanonane 29.58
    1-hexene 0.34
    2-isopropoxyethanol 26.34
    2,2,2-trifluoroethanol 54.4
    methyl butyrate 4.36

    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