fagopyritol B2

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  • Identifiers

    CAS number
    116261-02-0

    Molecular formula
    C18H32O16

    SMILES
    C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC3[C@H]([C@@H](C([C@H]([C@@H]3O)O)O)O)O)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 71.34%
    Sweet 46.38%
    Woody 25.13%
    Caramellic 20.95%
    Alcoholic 20.05%
    Burnt 15.95%
    Clean 15.81%
    Smoky 15.76%
    Vanilla 15.26%
    Cooling 15.05%

     

    Flavor
    Sweet 80.22%
    Odorless 54.98%
    Bitter 46.29%
    Sweet-like 31.85%
    Very slight 21.47%
    Cauliflower 21.32%
    Soup 20.05%
    Alkaline 19.96%
    Mentholic 19.66%
    Fenugreek 19.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -7.4

    pKa est.
    2.93 (strong acid)

    Molecular weight
    504.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    4804°C

    Flash point

    • 308.13 ˚C est.

  • Synonyms

    • fagopyritol B2
    • 116261-02-0
    • D-chiro-Inositol, O-.alpha.-D-galactopyranosyl-(1?6)-O-.alpha.-D-galactopyranosyl-(1?2)-
    • (1S,2R,4R,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
    • SCHEMBL29777515
    • CHEBI:175870
    • DTXSID301317398
    • O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-1D-chiro-inositol
    • (1S,2S,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl 6-O-alpha-D-galactopyranosyl-alpha-D-galactopyranoside
    • 116261-02-0

  • Applications

    Fagopyritol B2 (CAS 116261-02-0) is a natural polyol glycoside detected in buckwheat seeds. In industry, it is typically used as an analytical reference standard and a research reagent for glycoside and carbohydrate chemistry, supporting method development and profiling of buckwheat polyols. It can function as an intermediate or building block in synthetic chemistry involving glycosides and sugar alcohols. In cosmetic science, its polyol-glycoside structure may be considered for potential use as a humectant or texturizing component in formulations, with practical use depending on regulatory and formulation limits. It is also evaluated as a plant metabolite marker in buckwheat phytochemistry and used to support quality control of buckwheat-derived extracts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.48
    methanol 9.54
    isopropanol 0.69
    water 33.27
    ethyl acetate 0.27
    n-propanol 1.12
    acetone 0.68
    n-butanol 0.77
    acetonitrile 0.3
    DMF 15.92
    toluene 0.11
    isobutanol 0.29
    1,4-dioxane 1.91
    methyl acetate 0.26
    THF 2.28
    2-butanone 0.44
    n-pentanol 0.28
    sec-butanol 0.43
    n-hexane 0.02
    ethylene glycol 14.48
    NMP 18.73
    cyclohexane 0.07
    DMSO 85.53
    n-butyl acetate 0.12
    n-octanol 0.35
    chloroform 0.07
    n-propyl acetate 0.09
    acetic acid 7.83
    dichloromethane 0.1
    cyclohexanone 0.92
    propylene glycol 7.76
    isopropyl acetate 0.14
    DMAc 12.2
    2-ethoxyethanol 4.43
    isopentanol 0.26
    n-heptane 0.07
    ethyl formate 0.43
    1,2-dichloroethane 0.13
    n-hexanol 0.27
    2-methoxyethanol 17.52
    isobutyl acetate 0.03
    tetrachloromethane 0.04
    n-pentyl acetate 0.22
    transcutol 7.25
    n-heptanol 0.45
    ethylbenzene 0.04
    MIBK 0.15
    2-propoxyethanol 2.97
    tert-butanol 0.27
    MTBE 0.1
    2-butoxyethanol 2.55
    propionic acid 1.26
    o-xylene 0.11
    formic acid 52.11
    diethyl ether 0.3
    m-xylene 0.08
    p-xylene 0.03
    chlorobenzene 0.03
    dimethyl carbonate 0.91
    n-octane 0.04
    formamide 40.68
    cyclopentanone 1.5
    2-pentanone 0.41
    anisole 0.1
    cyclopentyl methyl ether 0.73
    gamma-butyrolactone 2.07
    1-methoxy-2-propanol 7.03
    pyridine 0.8
    3-pentanone 0.34
    furfural 2.74
    n-dodecane 0.02
    diethylene glycol 8.3
    diisopropyl ether 0.05
    tert-amyl alcohol 0.28
    acetylacetone 0.75
    n-hexadecane 0.02
    acetophenone 0.2
    methyl propionate 0.62
    isopentyl acetate 0.08
    trichloroethylene 0.16
    n-nonanol 0.34
    cyclohexanol 0.66
    benzyl alcohol 0.32
    2-ethylhexanol 0.11
    isooctanol 0.21
    dipropyl ether 0.29
    1,2-dichlorobenzene 0.03
    ethyl lactate 0.52
    propylene carbonate 0.59
    n-methylformamide 7.42
    2-pentanol 0.31
    n-pentane 0.04
    1-propoxy-2-propanol 1.6
    1-methoxy-2-propyl acetate 0.65
    2-(2-methoxypropoxy) propanol 1.51
    mesitylene 0.05
    ε-caprolactone 0.99
    p-cymene 0.05
    epichlorohydrin 1.08
    1,1,1-trichloroethane 0.02
    2-aminoethanol 10.2
    morpholine-4-carbaldehyde 15.48
    sulfolane 10.1
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.67
    n-hexyl acetate 0.23
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.08
    sec-butyl acetate 0.05
    tert-butyl acetate 0.14
    decalin 0.01
    glycerin 31.34
    diglyme 4.9
    acrylic acid 2.64
    isopropyl myristate 0.07
    n-butyric acid 1.02
    acetyl acetate 0.21
    di(2-ethylhexyl) phthalate 0.14
    ethyl propionate 0.13
    nitromethane 5.48
    1,2-diethoxyethane 0.6
    benzonitrile 0.1
    trioctyl phosphate 0.15
    1-bromopropane 0.06
    gamma-valerolactone 6.02
    n-decanol 0.23
    triethyl phosphate 0.15
    4-methyl-2-pentanol 0.1
    propionitrile 0.15
    vinylene carbonate 0.61
    1,1,2-trichlorotrifluoroethane 4.69
    DMS 0.29
    cumene 0.02
    2-octanol 0.22
    2-hexanone 0.12
    octyl acetate 0.16
    limonene 0.1
    1,2-dimethoxyethane 2.01
    ethyl orthosilicate 0.14
    tributyl phosphate 0.1
    diacetone alcohol 0.97
    N,N-dimethylaniline 0.15
    acrylonitrile 0.33
    aniline 0.38
    1,3-propanediol 8.01
    bromobenzene 0.02
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.18
    2-methyl-cyclohexyl acetate 0.1
    tetrabutyl urea 0.3
    diisobutyl methanol 0.07
    2-phenylethanol 0.25
    styrene 0.03
    dioctyl adipate 0.16
    dimethyl sulfate 3.28
    ethyl butyrate 0.14
    methyl lactate 3.26
    butyl lactate 0.6
    diethyl carbonate 0.08
    propanediol butyl ether 3.37
    triethyl orthoformate 0.21
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 0.57
    morpholine 3.73
    tert-butylamine 0.09
    n-dodecanol 0.15
    dimethoxymethane 4.46
    ethylene carbonate 0.45
    cyrene 2.86
    2-ethoxyethyl acetate 0.56
    2-ethylhexyl acetate 0.06
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.35
    dibutyl ether 0.16
    2,6-dimethyl-4-heptanol 0.07
    DEF 1.87
    dimethyl isosorbide 1.93
    tetrachloroethylene 0.19
    eugenol 0.72
    triacetin 0.57
    span 80 1.66
    1,4-butanediol 1.94
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.12
    methyl formate 3.37
    2-methyl-1-butanol 0.31
    n-decane 0.04
    butyronitrile 0.14
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.05
    cyclopentanol 0.9
    tetrahydropyran 0.69
    tert-amyl methyl ether 0.17
    2,5,8-trioxanonane 3.67
    1-hexene 0.03
    2-isopropoxyethanol 1.13
    2,2,2-trifluoroethanol 4.59
    methyl butyrate 0.17

    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