Isosalipurposide

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  • Identifiers

    CAS number
    4547-85-7

    Molecular formula
    C21H22O10

    SMILES
    C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

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  • Odor profile

    Fragrance
    Odorless 71.31%
    Vanilla 29.13%
    Sweet 27.83%
    Phenolic 26.36%
    Spicy 24.14%
    Savory 23.13%
    Balsamic 23.02%
    Bitter 22.8%
    Milky 20.55%
    Burnt 17.4%

     

    Flavor
    Bitter 89.05%
    Odorless 35.64%
    Bland 29.86%
    Sweet-like 23.6%
    Cedarleaf 20.25%
    Lovage 19.62%
    Nitrile 19.48%
    Parsley 19.38%
    Ethyl benzoate 18.73%
    Heather 18.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.78 (neutral)

    Molecular weight
    434.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2923°C

    Flash point

    • 299.13 ˚C est.

  • Synonyms

    • Isosalipurposide
    • Phlorizin chalcone
    • 4547-85-7
    • iso-salipurposide
    • DTXSID801316840
    • CHEBI:80486
    • (E)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
    • (E)-1-(2,4-dihydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • RefChem:149946
    • DTXCID901746666
    • (E)-1-(2,4-dihydroxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • Chalcone 2'-O-glucoside
    • 2-Propen-1-one, 1-(2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-
    • 3,5-dihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl beta-D-glucopyranoside
    • orb1696898
    • CHEMBL2430461
    • MSK186055
    • AKOS040752128
    • Q27149537
    • (E)-1-(2,4-Dihydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
    • 4547-85-7

  • Applications

    Isosalipurposide (CAS 4547-85-7) is a compound of interest for several industry applications. In cosmetics and personal care, it is evaluated for antioxidant activity and potential use as a natural colorant or color stabilizer. In coatings and inks, it may function as a pigment-related additive or color precursor, influencing color development and lightfastness. In polymers and plastics, it is investigated as an antioxidant or UV stabilizer to enhance the aging resistance of materials. In industrial manufacturing, it can serve as an intermediate or specialty building block in synthetic routes for functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.83
    methanol 59.8
    isopropanol 5.94
    water 0.73
    ethyl acetate 1.77
    n-propanol 14.41
    acetone 27.94
    n-butanol 5.21
    acetonitrile 3.17
    DMF 172.94
    toluene 0.26
    isobutanol 3.13
    1,4-dioxane 7.68
    methyl acetate 3.63
    THF 25.19
    2-butanone 10.47
    n-pentanol 1.75
    sec-butanol 4.36
    n-hexane 0.03
    ethylene glycol 64.03
    NMP 98.29
    cyclohexane 0.07
    DMSO 720.48
    n-butyl acetate 0.35
    n-octanol 1.01
    chloroform 0.15
    n-propyl acetate 0.51
    acetic acid 61.58
    dichloromethane 0.16
    cyclohexanone 7.62
    propylene glycol 82.27
    isopropyl acetate 0.85
    DMAc 157.64
    2-ethoxyethanol 42.48
    isopentanol 1.83
    n-heptane 0.06
    ethyl formate 3.39
    1,2-dichloroethane 0.43
    n-hexanol 0.85
    2-methoxyethanol 180.65
    isobutyl acetate 0.17
    tetrachloromethane 0.06
    n-pentyl acetate 0.59
    transcutol 36.71
    n-heptanol 1.15
    ethylbenzene 0.09
    MIBK 1.5
    2-propoxyethanol 19.15
    tert-butanol 3.54
    MTBE 0.81
    2-butoxyethanol 8.82
    propionic acid 13.4
    o-xylene 0.21
    formic acid 129.44
    diethyl ether 1.54
    m-xylene 0.17
    p-xylene 0.09
    chlorobenzene 0.07
    dimethyl carbonate 6.91
    n-octane 0.03
    formamide 162.94
    cyclopentanone 20.07
    2-pentanone 5.26
    anisole 0.55
    cyclopentyl methyl ether 2.6
    gamma-butyrolactone 20.9
    1-methoxy-2-propanol 80.38
    pyridine 3.74
    3-pentanone 3.25
    furfural 13.5
    n-dodecane 0.02
    diethylene glycol 44.34
    diisopropyl ether 0.16
    tert-amyl alcohol 2.76
    acetylacetone 8.83
    n-hexadecane 0.03
    acetophenone 0.93
    methyl propionate 5.81
    isopentyl acetate 0.33
    trichloroethylene 0.68
    n-nonanol 1.06
    cyclohexanol 2.14
    benzyl alcohol 1.53
    2-ethylhexanol 0.33
    isooctanol 0.67
    dipropyl ether 0.86
    1,2-dichlorobenzene 0.07
    ethyl lactate 4.05
    propylene carbonate 3.16
    n-methylformamide 86.73
    2-pentanol 1.52
    n-pentane 0.06
    1-propoxy-2-propanol 8.82
    1-methoxy-2-propyl acetate 3.23
    2-(2-methoxypropoxy) propanol 10.46
    mesitylene 0.1
    ε-caprolactone 5.32
    p-cymene 0.08
    epichlorohydrin 9.68
    1,1,1-trichloroethane 0.11
    2-aminoethanol 86.07
    morpholine-4-carbaldehyde 62.14
    sulfolane 87.64
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 3.62
    n-hexyl acetate 0.89
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 13.67
    sec-butyl acetate 0.27
    tert-butyl acetate 1.11
    decalin 0.02
    glycerin 173.93
    diglyme 23.07
    acrylic acid 20.33
    isopropyl myristate 0.37
    n-butyric acid 7.08
    acetyl acetate 0.98
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 0.85
    nitromethane 82.4
    1,2-diethoxyethane 2.03
    benzonitrile 0.39
    trioctyl phosphate 0.76
    1-bromopropane 0.2
    gamma-valerolactone 52.73
    n-decanol 0.74
    triethyl phosphate 0.64
    4-methyl-2-pentanol 0.55
    propionitrile 1.93
    vinylene carbonate 3.02
    1,1,2-trichlorotrifluoroethane 29.59
    DMS 1.42
    cumene 0.06
    2-octanol 0.48
    2-hexanone 1.04
    octyl acetate 0.75
    limonene 0.16
    1,2-dimethoxyethane 19.43
    ethyl orthosilicate 0.54
    tributyl phosphate 0.66
    diacetone alcohol 9.5
    N,N-dimethylaniline 0.56
    acrylonitrile 4.5
    aniline 1.18
    1,3-propanediol 55.2
    bromobenzene 0.04
    dibromomethane 0.1
    1,1,2,2-tetrachloroethane 0.7
    2-methyl-cyclohexyl acetate 0.53
    tetrabutyl urea 1.67
    diisobutyl methanol 0.25
    2-phenylethanol 0.86
    styrene 0.09
    dioctyl adipate 1.11
    dimethyl sulfate 20.7
    ethyl butyrate 0.6
    methyl lactate 29.87
    butyl lactate 2.52
    diethyl carbonate 0.44
    propanediol butyl ether 12.1
    triethyl orthoformate 0.81
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 3.01
    morpholine 21.0
    tert-butylamine 0.62
    n-dodecanol 0.48
    dimethoxymethane 50.01
    ethylene carbonate 2.03
    cyrene 14.65
    2-ethoxyethyl acetate 1.73
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.15
    4-methylpyridine 1.32
    dibutyl ether 0.48
    2,6-dimethyl-4-heptanol 0.25
    DEF 10.52
    dimethyl isosorbide 12.73
    tetrachloroethylene 0.55
    eugenol 3.78
    triacetin 2.94
    span 80 7.22
    1,4-butanediol 11.86
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.8
    methyl formate 39.52
    2-methyl-1-butanol 2.25
    n-decane 0.05
    butyronitrile 1.05
    3,7-dimethyl-1-octanol 0.56
    1-chlorooctane 0.15
    1-chlorotetradecane 0.06
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.04
    cyclopentanol 5.17
    tetrahydropyran 3.07
    tert-amyl methyl ether 0.98
    2,5,8-trioxanonane 18.14
    1-hexene 0.09
    2-isopropoxyethanol 8.81
    2,2,2-trifluoroethanol 15.51
    methyl butyrate 1.29

    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