(2Z)-6-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylene]-3(2H)-benzofuranone

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  • Identifiers

    CAS number
    66274-45-1

    Molecular formula
    C28H32O16

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC4=C(C(=C3)OC)C(=O)/C(=C/C5=CC(=C(C(=C5)O)O)O)/O4)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 80.09%
    Vanilla 25.5%
    Savory 21.02%
    Milky 20.83%
    Sweet 19.57%
    Phenolic 19.15%
    Burnt 17.91%
    Smoky 16.35%
    Spicy 15.76%
    Bitter 15.02%

     

    Flavor
    Bitter 78.07%
    Bland 34.83%
    Odorless 31.06%
    Sweet-like 26.84%
    Cedarleaf 20.32%
    Very mild 19.73%
    Parsley 19.56%
    Lovage 18.99%
    Eugenol 18.9%
    Nitrile 18.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.3

    pKa est.
    7.25 (neutral)

    Molecular weight
    624.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5479°C

    Flash point

    • 281.05 ˚C est.

  • Synonyms

    • DTXSID501102052
    • (2Z)-6-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylene]-3(2H)-benzofuranone
    • 66274-45-1
    • 66274-45-1

  • Applications

    For the chemical (2Z)-6-[[4-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylene]-3(2H)-benzofuranone, CAS 66274-45-1, typical applications focus on its role as a synthetic intermediate for glycosylated polyphenol derivatives in pharmaceutical and specialty chemical manufacture; it can function as an antioxidant additive or stabilizer in cosmetic formulations and in coatings or inks; it may be evaluated as a fragrance ingredient or odorant precursor in perfumery; it serves as a colorant intermediate for coatings and pigment formulations used in polymer materials; and it offers potential as a scaffold for dye development in polymer and plastic applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.79
    methanol 36.87
    isopropanol 2.83
    water 0.21
    ethyl acetate 1.48
    n-propanol 7.91
    acetone 5.49
    n-butanol 4.61
    acetonitrile 1.39
    DMF 56.22
    toluene 0.15
    isobutanol 1.82
    1,4-dioxane 10.58
    methyl acetate 2.55
    THF 19.79
    2-butanone 5.2
    n-pentanol 1.57
    sec-butanol 2.6
    n-hexane 0.01
    ethylene glycol 23.32
    NMP 46.67
    cyclohexane 0.03
    DMSO 103.01
    n-butyl acetate 0.41
    n-octanol 1.21
    chloroform 0.55
    n-propyl acetate 0.53
    acetic acid 31.31
    dichloromethane 0.72
    cyclohexanone 6.56
    propylene glycol 25.72
    isopropyl acetate 0.53
    DMAc 41.1
    2-ethoxyethanol 22.0
    isopentanol 1.34
    n-heptane 0.02
    ethyl formate 4.23
    1,2-dichloroethane 0.65
    n-hexanol 0.63
    2-methoxyethanol 75.67
    isobutyl acetate 0.17
    tetrachloromethane 0.09
    n-pentyl acetate 1.09
    transcutol 21.19
    n-heptanol 1.22
    ethylbenzene 0.04
    MIBK 0.65
    2-propoxyethanol 10.22
    tert-butanol 0.95
    MTBE 0.35
    2-butoxyethanol 8.26
    propionic acid 7.14
    o-xylene 0.08
    formic acid 60.66
    diethyl ether 1.02
    m-xylene 0.06
    p-xylene 0.04
    chlorobenzene 0.12
    dimethyl carbonate 3.06
    n-octane 0.02
    formamide 48.0
    cyclopentanone 12.26
    2-pentanone 2.82
    anisole 0.37
    cyclopentyl methyl ether 1.35
    gamma-butyrolactone 14.58
    1-methoxy-2-propanol 27.29
    pyridine 4.11
    3-pentanone 1.56
    furfural 13.57
    n-dodecane 0.02
    diethylene glycol 18.98
    diisopropyl ether 0.07
    tert-amyl alcohol 1.07
    acetylacetone 3.8
    n-hexadecane 0.02
    acetophenone 0.67
    methyl propionate 2.98
    isopentyl acetate 0.27
    trichloroethylene 1.29
    n-nonanol 1.17
    cyclohexanol 1.52
    benzyl alcohol 1.29
    2-ethylhexanol 0.22
    isooctanol 0.6
    dipropyl ether 0.41
    1,2-dichlorobenzene 0.1
    ethyl lactate 2.1
    propylene carbonate 3.11
    n-methylformamide 31.47
    2-pentanol 0.96
    n-pentane 0.02
    1-propoxy-2-propanol 4.5
    1-methoxy-2-propyl acetate 1.6
    2-(2-methoxypropoxy) propanol 5.34
    mesitylene 0.03
    ε-caprolactone 6.48
    p-cymene 0.04
    epichlorohydrin 10.9
    1,1,1-trichloroethane 0.13
    2-aminoethanol 26.27
    morpholine-4-carbaldehyde 49.93
    sulfolane 31.85
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.33
    n-hexyl acetate 1.28
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 10.3
    sec-butyl acetate 0.22
    tert-butyl acetate 0.44
    decalin 0.01
    glycerin 61.88
    diglyme 15.08
    acrylic acid 11.49
    isopropyl myristate 0.33
    n-butyric acid 6.42
    acetyl acetate 0.79
    di(2-ethylhexyl) phthalate 0.71
    ethyl propionate 0.56
    nitromethane 30.96
    1,2-diethoxyethane 1.84
    benzonitrile 0.51
    trioctyl phosphate 0.67
    1-bromopropane 0.24
    gamma-valerolactone 48.56
    n-decanol 0.71
    triethyl phosphate 0.31
    4-methyl-2-pentanol 0.27
    propionitrile 1.11
    vinylene carbonate 3.61
    1,1,2-trichlorotrifluoroethane 23.51
    DMS 0.97
    cumene 0.02
    2-octanol 0.6
    2-hexanone 0.82
    octyl acetate 0.79
    limonene 0.08
    1,2-dimethoxyethane 12.83
    ethyl orthosilicate 0.28
    tributyl phosphate 0.49
    diacetone alcohol 3.37
    N,N-dimethylaniline 0.26
    acrylonitrile 2.43
    aniline 0.82
    1,3-propanediol 29.14
    bromobenzene 0.06
    dibromomethane 0.28
    1,1,2,2-tetrachloroethane 1.08
    2-methyl-cyclohexyl acetate 0.3
    tetrabutyl urea 1.16
    diisobutyl methanol 0.11
    2-phenylethanol 0.63
    styrene 0.05
    dioctyl adipate 0.92
    dimethyl sulfate 6.56
    ethyl butyrate 0.45
    methyl lactate 11.21
    butyl lactate 2.78
    diethyl carbonate 0.27
    propanediol butyl ether 11.87
    triethyl orthoformate 0.53
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.52
    morpholine 20.73
    tert-butylamine 0.19
    n-dodecanol 0.41
    dimethoxymethane 18.21
    ethylene carbonate 2.48
    cyrene 9.48
    2-ethoxyethyl acetate 2.95
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.19
    4-methylpyridine 1.58
    dibutyl ether 0.46
    2,6-dimethyl-4-heptanol 0.11
    DEF 6.01
    dimethyl isosorbide 5.01
    tetrachloroethylene 0.76
    eugenol 2.44
    triacetin 2.36
    span 80 6.1
    1,4-butanediol 7.55
    1,1-dichloroethane 0.25
    2-methyl-1-pentanol 0.62
    methyl formate 19.77
    2-methyl-1-butanol 1.67
    n-decane 0.03
    butyronitrile 1.03
    3,7-dimethyl-1-octanol 0.39
    1-chlorooctane 0.17
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 3.31
    tetrahydropyran 3.26
    tert-amyl methyl ether 0.45
    2,5,8-trioxanonane 10.16
    1-hexene 0.04
    2-isopropoxyethanol 5.37
    2,2,2-trifluoroethanol 9.09
    methyl butyrate 1.04

    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