Xanthochymusside

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  • Identifiers

    CAS number
    31654-49-6

    Molecular formula
    C36H32O16

    SMILES
    C1[C@H](OC2=C(C1=O)C(=CC(=C2[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.99%
    Phenolic 37.26%
    Vanilla 29.96%
    Spicy 24.01%
    Burnt 20.98%
    Sweet 20.83%
    Savory 20.68%
    Smoky 20.57%
    Balsamic 19.94%
    Bitter 19.77%

     

    Flavor
    Bitter 92.42%
    Bland 30.05%
    Odorless 26.96%
    Sweet-like 23.38%
    Cedarleaf 20.12%
    Lovage 19.2%
    Parsley 18.9%
    Nitrile 18.37%
    Ripe apricot 17.86%
    Red fruit 17.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.92 (neutral)

    Molecular weight
    720.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5746°C

    Flash point

    • 299.0 ˚C est.

  • Synonyms

    • Xanthochymusside
    • (2S)-8-((2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one
    • (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
    • 31654-49-6
    • RefChem:195126
    • DTXSID001316727
    • (2S,2'S,3R)-2'-(3,4-Dihydroxyphenyl)-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-4,4'-dioxo-3,3',4,4'-tetrahydro-2H,2'H-[3,8'-bi-1-benzopyran]-7'-yl beta-D-glucopyranoside
    • 31654-49-6

  • Applications

    Xanthochymusside (CAS 31654-49-6) is typically described as an intermediate in organic synthesis and may serve as a reactive solvent or reagent in certain industrial manufacturing steps; it is sometimes evaluated for fragrance-related uses as an odorant or fragrance intermediate; it can function as a processing aid or modifier in coatings, inks, and polymers/plastics; it has potential as a specialty additive in electronics-related formulations; all applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.6
    methanol 48.51
    isopropanol 3.2
    water 0.05
    ethyl acetate 3.85
    n-propanol 10.95
    acetone 13.25
    n-butanol 5.54
    acetonitrile 2.23
    DMF 161.07
    toluene 0.29
    isobutanol 2.44
    1,4-dioxane 18.16
    methyl acetate 6.23
    THF 40.45
    2-butanone 12.84
    n-pentanol 1.64
    sec-butanol 3.29
    n-hexane 0.01
    ethylene glycol 22.69
    NMP 87.05
    cyclohexane 0.02
    DMSO 190.42
    n-butyl acetate 0.88
    n-octanol 0.87
    chloroform 1.48
    n-propyl acetate 1.35
    acetic acid 55.97
    dichloromethane 1.68
    cyclohexanone 11.68
    propylene glycol 34.98
    isopropyl acetate 1.35
    DMAc 108.1
    2-ethoxyethanol 38.24
    isopentanol 1.62
    n-heptane 0.01
    ethyl formate 10.57
    1,2-dichloroethane 1.46
    n-hexanol 0.51
    2-methoxyethanol 149.4
    isobutyl acetate 0.33
    tetrachloromethane 0.12
    n-pentyl acetate 1.14
    transcutol 30.43
    n-heptanol 0.79
    ethylbenzene 0.06
    MIBK 1.33
    2-propoxyethanol 18.46
    tert-butanol 1.37
    MTBE 0.68
    2-butoxyethanol 9.99
    propionic acid 12.48
    o-xylene 0.13
    formic acid 67.36
    diethyl ether 1.54
    m-xylene 0.11
    p-xylene 0.06
    chlorobenzene 0.21
    dimethyl carbonate 7.05
    n-octane 0.01
    formamide 63.26
    cyclopentanone 31.7
    2-pentanone 6.4
    anisole 0.82
    cyclopentyl methyl ether 2.39
    gamma-butyrolactone 36.29
    1-methoxy-2-propanol 60.91
    pyridine 8.66
    3-pentanone 3.25
    furfural 28.98
    n-dodecane 0.01
    diethylene glycol 26.48
    diisopropyl ether 0.09
    tert-amyl alcohol 1.43
    acetylacetone 11.61
    n-hexadecane 0.01
    acetophenone 1.25
    methyl propionate 7.41
    isopentyl acetate 0.52
    trichloroethylene 3.51
    n-nonanol 0.9
    cyclohexanol 1.4
    benzyl alcohol 1.86
    2-ethylhexanol 0.22
    isooctanol 0.42
    dipropyl ether 0.71
    1,2-dichlorobenzene 0.15
    ethyl lactate 4.22
    propylene carbonate 6.74
    n-methylformamide 77.65
    2-pentanol 1.23
    n-pentane 0.02
    1-propoxy-2-propanol 8.48
    1-methoxy-2-propyl acetate 3.95
    2-(2-methoxypropoxy) propanol 8.07
    mesitylene 0.04
    ε-caprolactone 11.58
    p-cymene 0.04
    epichlorohydrin 27.75
    1,1,1-trichloroethane 0.33
    2-aminoethanol 34.12
    morpholine-4-carbaldehyde 99.11
    sulfolane 74.14
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 5.18
    n-hexyl acetate 1.4
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 13.54
    sec-butyl acetate 0.49
    tert-butyl acetate 1.08
    decalin 0.0
    glycerin 93.28
    diglyme 24.14
    acrylic acid 19.3
    isopropyl myristate 0.42
    n-butyric acid 12.3
    acetyl acetate 2.12
    di(2-ethylhexyl) phthalate 0.72
    ethyl propionate 1.48
    nitromethane 86.39
    1,2-diethoxyethane 2.64
    benzonitrile 0.67
    trioctyl phosphate 0.66
    1-bromopropane 0.47
    gamma-valerolactone 126.64
    n-decanol 0.55
    triethyl phosphate 0.59
    4-methyl-2-pentanol 0.33
    propionitrile 2.31
    vinylene carbonate 7.69
    1,1,2-trichlorotrifluoroethane 51.68
    DMS 1.56
    cumene 0.03
    2-octanol 0.36
    2-hexanone 1.63
    octyl acetate 0.92
    limonene 0.08
    1,2-dimethoxyethane 32.74
    ethyl orthosilicate 0.48
    tributyl phosphate 0.57
    diacetone alcohol 7.16
    N,N-dimethylaniline 0.43
    acrylonitrile 5.46
    aniline 1.36
    1,3-propanediol 36.89
    bromobenzene 0.11
    dibromomethane 0.57
    1,1,2,2-tetrachloroethane 2.67
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 1.45
    diisobutyl methanol 0.12
    2-phenylethanol 0.77
    styrene 0.08
    dioctyl adipate 1.24
    dimethyl sulfate 15.97
    ethyl butyrate 1.12
    methyl lactate 22.61
    butyl lactate 3.35
    diethyl carbonate 0.65
    propanediol butyl ether 12.59
    triethyl orthoformate 1.15
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 2.09
    morpholine 35.16
    tert-butylamine 0.23
    n-dodecanol 0.33
    dimethoxymethane 49.44
    ethylene carbonate 5.09
    cyrene 12.76
    2-ethoxyethyl acetate 3.83
    2-ethylhexyl acetate 0.32
    1,2,4-trichlorobenzene 0.3
    4-methylpyridine 3.37
    dibutyl ether 0.53
    2,6-dimethyl-4-heptanol 0.12
    DEF 12.4
    dimethyl isosorbide 9.46
    tetrachloroethylene 1.49
    eugenol 2.99
    triacetin 3.19
    span 80 7.23
    1,4-butanediol 7.23
    1,1-dichloroethane 0.6
    2-methyl-1-pentanol 0.65
    methyl formate 48.55
    2-methyl-1-butanol 2.09
    n-decane 0.02
    butyronitrile 1.78
    3,7-dimethyl-1-octanol 0.36
    1-chlorooctane 0.12
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 3.79
    tetrahydropyran 4.81
    tert-amyl methyl ether 0.76
    2,5,8-trioxanonane 15.73
    1-hexene 0.04
    2-isopropoxyethanol 7.89
    2,2,2-trifluoroethanol 12.65
    methyl butyrate 2.91

    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