I(2)-D-Glucopyranoside, (2S,2a(2)R,3S,3a(2)R)-3a(2)-[3-(I(2)-D-glucopyranosyloxy)-5-hydroxyphenyl]-2,2a(2),3,3a(2)-tetrahydro-6-hydroxy-2,2a(2)-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4a(2)-bibenzofuran]-6a(2)-yl

Overview IFRA Request a quote

  • Identifiers

    CAS number
    168010-12-6

    Molecular formula
    C54H52O19

    SMILES
    C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)OC1C(C(C(C(O1)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.92%
    Phenolic 32.56%
    Vanilla 30.18%
    Sweet 29.31%
    Spicy 25.07%
    Balsamic 23.62%
    Bitter 21.54%
    Savory 20.07%
    Milky 18.74%
    Fruity 18.59%

     

    Flavor
    Bitter 91.23%
    Bland 28.68%
    Odorless 26.18%
    Sweet-like 23.56%
    Cedarleaf 20.18%
    Lovage 18.87%
    Parsley 18.6%
    Nitrile 18.52%
    Indole 18.07%
    Very strong 18.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    7.7 (neutral)

    Molecular weight
    1005.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6393°C

    Flash point

    • 278.32 ˚C est.

  • Synonyms

    • DTXSID901098376
    • 168010-12-6
    • I(2)-D-Glucopyranoside, (2S,2a(2)R,3S,3a(2)R)-3a(2)-[3-(I(2)-D-glucopyranosyloxy)-5-hydroxyphenyl]-2,2a(2),3,3a(2)-tetrahydro-6-hydroxy-2,2a(2)-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4a(2)-bibenzofuran]-6a(2)-yl
    • 168010-12-6

  • Applications

    This compound, I(2)-D-Glucopyranoside, (2S,2a(2)R,3S,3a(2)R)-3a(2)-[3-(I(2)-D-glucopyranosyloxy)-5-hydroxyphenyl]-2,2a(2),3,3a(2)-tetrahydro-6-hydroxy-2,2a(2)-bis(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl][3,4a(2)-bibenzofuran]-6a(2)-yl (CAS 168010-12-6) is primarily used as a synthetic intermediate and specialty building block. In practice, it is evaluated for use in dyes and pigments, coatings and inks, and as a functional modifier in polymer formulations. It may also serve as a chromophore or precursor in electronics/optoelectronic material research and, more broadly, as part of synthetic routes in pharmaceutical or agrochemical research pipelines, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.6
    methanol 3.26
    isopropanol 0.23
    water 0.03
    ethyl acetate 0.33
    n-propanol 0.67
    acetone 0.54
    n-butanol 0.46
    acetonitrile 0.22
    DMF 11.99
    toluene 0.07
    isobutanol 0.22
    1,4-dioxane 1.53
    methyl acetate 0.54
    THF 4.56
    2-butanone 0.79
    n-pentanol 0.21
    sec-butanol 0.31
    n-hexane 0.0
    ethylene glycol 1.77
    NMP 9.24
    cyclohexane 0.0
    DMSO 9.1
    n-butyl acetate 0.14
    n-octanol 0.3
    chloroform 0.51
    n-propyl acetate 0.16
    acetic acid 5.24
    dichloromethane 0.42
    cyclohexanone 1.02
    propylene glycol 3.49
    isopropyl acetate 0.18
    DMAc 9.91
    2-ethoxyethanol 3.94
    isopentanol 0.2
    n-heptane 0.01
    ethyl formate 0.89
    1,2-dichloroethane 0.19
    n-hexanol 0.1
    2-methoxyethanol 12.68
    isobutyl acetate 0.06
    tetrachloromethane 0.04
    n-pentyl acetate 0.38
    transcutol 8.78
    n-heptanol 0.26
    ethylbenzene 0.02
    MIBK 0.18
    2-propoxyethanol 2.84
    tert-butanol 0.13
    MTBE 0.09
    2-butoxyethanol 2.88
    propionic acid 1.32
    o-xylene 0.04
    formic acid 8.94
    diethyl ether 0.16
    m-xylene 0.04
    p-xylene 0.02
    chlorobenzene 0.07
    dimethyl carbonate 1.12
    n-octane 0.0
    formamide 6.61
    cyclopentanone 2.6
    2-pentanone 0.49
    anisole 0.22
    cyclopentyl methyl ether 0.48
    gamma-butyrolactone 3.72
    1-methoxy-2-propanol 7.11
    pyridine 1.18
    3-pentanone 0.31
    furfural 5.55
    n-dodecane 0.0
    diethylene glycol 3.64
    diisopropyl ether 0.02
    tert-amyl alcohol 0.18
    acetylacetone 0.98
    n-hexadecane 0.0
    acetophenone 0.26
    methyl propionate 0.74
    isopentyl acetate 0.11
    trichloroethylene 0.81
    n-nonanol 0.33
    cyclohexanol 0.22
    benzyl alcohol 0.42
    2-ethylhexanol 0.06
    isooctanol 0.17
    dipropyl ether 0.16
    1,2-dichlorobenzene 0.07
    ethyl lactate 0.74
    propylene carbonate 1.13
    n-methylformamide 5.7
    2-pentanol 0.16
    n-pentane 0.0
    1-propoxy-2-propanol 1.63
    1-methoxy-2-propyl acetate 0.78
    2-(2-methoxypropoxy) propanol 2.66
    mesitylene 0.02
    ε-caprolactone 1.43
    p-cymene 0.02
    epichlorohydrin 3.38
    1,1,1-trichloroethane 0.07
    2-aminoethanol 2.52
    morpholine-4-carbaldehyde 12.87
    sulfolane 9.2
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.67
    n-hexyl acetate 0.45
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.32
    sec-butyl acetate 0.08
    tert-butyl acetate 0.18
    decalin 0.0
    glycerin 12.91
    diglyme 7.17
    acrylic acid 2.76
    isopropyl myristate 0.14
    n-butyric acid 1.49
    acetyl acetate 0.27
    di(2-ethylhexyl) phthalate 0.29
    ethyl propionate 0.21
    nitromethane 7.3
    1,2-diethoxyethane 0.57
    benzonitrile 0.18
    trioctyl phosphate 0.23
    1-bromopropane 0.07
    gamma-valerolactone 13.99
    n-decanol 0.19
    triethyl phosphate 0.13
    4-methyl-2-pentanol 0.07
    propionitrile 0.24
    vinylene carbonate 1.41
    1,1,2-trichlorotrifluoroethane 11.38
    DMS 0.35
    cumene 0.01
    2-octanol 0.15
    2-hexanone 0.17
    octyl acetate 0.29
    limonene 0.03
    1,2-dimethoxyethane 3.49
    ethyl orthosilicate 0.12
    tributyl phosphate 0.17
    diacetone alcohol 1.02
    N,N-dimethylaniline 0.14
    acrylonitrile 0.65
    aniline 0.28
    1,3-propanediol 2.77
    bromobenzene 0.05
    dibromomethane 0.13
    1,1,2,2-tetrachloroethane 0.61
    2-methyl-cyclohexyl acetate 0.12
    tetrabutyl urea 0.36
    diisobutyl methanol 0.04
    2-phenylethanol 0.22
    styrene 0.03
    dioctyl adipate 0.38
    dimethyl sulfate 2.58
    ethyl butyrate 0.19
    methyl lactate 3.74
    butyl lactate 1.17
    diethyl carbonate 0.12
    propanediol butyl ether 4.71
    triethyl orthoformate 0.26
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.87
    morpholine 3.19
    tert-butylamine 0.04
    n-dodecanol 0.11
    dimethoxymethane 4.95
    ethylene carbonate 0.76
    cyrene 3.46
    2-ethoxyethyl acetate 1.15
    2-ethylhexyl acetate 0.07
    1,2,4-trichlorobenzene 0.12
    4-methylpyridine 0.51
    dibutyl ether 0.16
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.31
    dimethyl isosorbide 2.96
    tetrachloroethylene 0.34
    eugenol 1.34
    triacetin 1.2
    span 80 2.67
    1,4-butanediol 0.74
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.12
    methyl formate 4.27
    2-methyl-1-butanol 0.27
    n-decane 0.01
    butyronitrile 0.21
    3,7-dimethyl-1-octanol 0.13
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.47
    tetrahydropyran 0.53
    tert-amyl methyl ether 0.13
    2,5,8-trioxanonane 4.85
    1-hexene 0.01
    2-isopropoxyethanol 1.06
    2,2,2-trifluoroethanol 2.01
    methyl butyrate 0.34

    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