Deoxynivalenol 3-glucoside

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  • Identifiers

    CAS number
    131180-21-7

    Molecular formula
    C21H30O11

    SMILES
    CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 67.72%
    Sweet 35.5%
    Caramellic 23.57%
    Vanilla 20.36%
    Savory 20.21%
    Milky 19.78%
    Woody 18.91%
    Cooling 17.3%
    Burnt 17.03%
    Creamy 15.95%

     

    Flavor
    Bitter 71.21%
    Fatty 30.93%
    Odorless 30.52%
    Sweet 28.43%
    Sweet-like 28.37%
    Bland 23.77%
    Cauliflower 20.85%
    Cedarleaf 20.31%
    Alkaline 20.22%
    Fenugreek 20.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.3

    pKa est.
    3.51 (weak acid)

    Molecular weight
    458.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    1989°C

    Flash point

    • 265.57 ˚C est.

  • Synonyms

    • 131180-21-7
    • Deoxynivalenol 3-glucoside
    • Deoxynivalenol-3-O-glucoside
    • HKI01R84M9
    • Deoxynivalenol-3beta-glucopyranoside
    • VOMITOXIN 3-GLUCOSIDE
    • DTXSID10891865
    • TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-7,15-DIHYDROXY-, (3.ALPHA.,7.ALPHA.)-
    • Trichothec-9-en-8-one, 12,13-epoxy-3-(beta-D-glucopyranosyloxy)-7,15-dihydroxy-, (3alpha,7alpha)-
    • RefChem:585747
    • DTXCID401031286
    • 621-635-5
    • deoxynivalenol-3-glucoside
    • Deoxynivalenol-3-|A-D-glucoside
    • (1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
    • UNII-HKI01R84M9
    • orb2564160
    • SCHEMBL29657128
    • MSK9198
    • CHEBI:168268
    • MSK9198-50A
    • HY-N11678
    • CS-0693703
    • NS00094897
    • Q27279973
    • Deoxynivalenol-3-glucoside 50 microg/mL in Acetonitrile
    • Deoxynivalenol 3-glucoside Solution in Acetonitrile, 50ug/mL
    • 7alpha,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3alpha-yl beta-D-glucopyranoside
    • (3alpha,7beta,12epsilon)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside
    • 131180-21-7

  • Applications

    Deoxynivalenol 3-glucoside (CAS 131180-21-7) is predominantly encountered as a masked mycotoxin associated with cereals and plant-based foods. Real-world applications are centered on analytical and research use: it serves as a reference standard and analyte for LC-MS/MS methods to monitor DON and its glucoside conjugates in food and feed; it is employed in agricultural and plant biochemistry studies to investigate glucosylation and detoxification pathways that form DON-3-glucoside; it functions as a research reagent for enzymology and glycosyltransferase workflows aimed at understanding mycotoxin metabolism; it supports risk assessment, method validation, and proficiency testing in food safety by providing material for method development; and it is used in environmental and toxicokinetic investigations of mycotoxins in crops. The use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.97
    methanol 25.35
    isopropanol 0.92
    water 0.66
    ethyl acetate 2.73
    n-propanol 1.56
    acetone 8.56
    n-butanol 1.02
    acetonitrile 3.18
    DMF 42.82
    toluene 0.34
    isobutanol 0.57
    1,4-dioxane 9.59
    methyl acetate 2.97
    THF 13.86
    2-butanone 3.33
    n-pentanol 0.63
    sec-butanol 0.47
    n-hexane 0.02
    ethylene glycol 11.42
    NMP 31.58
    cyclohexane 0.07
    DMSO 82.82
    n-butyl acetate 1.06
    n-octanol 0.73
    chloroform 1.29
    n-propyl acetate 1.07
    acetic acid 28.71
    dichloromethane 1.78
    cyclohexanone 6.24
    propylene glycol 4.0
    isopropyl acetate 1.46
    DMAc 29.82
    2-ethoxyethanol 11.26
    isopentanol 0.57
    n-heptane 0.05
    ethyl formate 3.6
    1,2-dichloroethane 1.17
    n-hexanol 0.68
    2-methoxyethanol 31.12
    isobutyl acetate 0.5
    tetrachloromethane 0.23
    n-pentyl acetate 1.51
    transcutol 15.05
    n-heptanol 1.0
    ethylbenzene 0.15
    MIBK 1.31
    2-propoxyethanol 9.9
    tert-butanol 0.66
    MTBE 0.38
    2-butoxyethanol 6.65
    propionic acid 3.77
    o-xylene 0.26
    formic acid 59.09
    diethyl ether 1.17
    m-xylene 0.22
    p-xylene 0.19
    chlorobenzene 0.34
    dimethyl carbonate 5.99
    n-octane 0.03
    formamide 57.96
    cyclopentanone 10.91
    2-pentanone 2.87
    anisole 0.8
    cyclopentyl methyl ether 2.05
    gamma-butyrolactone 14.27
    1-methoxy-2-propanol 11.84
    pyridine 4.31
    3-pentanone 2.04
    furfural 14.81
    n-dodecane 0.02
    diethylene glycol 20.04
    diisopropyl ether 0.21
    tert-amyl alcohol 0.44
    acetylacetone 8.67
    n-hexadecane 0.03
    acetophenone 1.61
    methyl propionate 3.57
    isopentyl acetate 0.85
    trichloroethylene 2.71
    n-nonanol 0.79
    cyclohexanol 0.73
    benzyl alcohol 1.43
    2-ethylhexanol 0.37
    isooctanol 0.63
    dipropyl ether 0.78
    1,2-dichlorobenzene 0.39
    ethyl lactate 2.37
    propylene carbonate 4.56
    n-methylformamide 22.19
    2-pentanol 0.39
    n-pentane 0.03
    1-propoxy-2-propanol 4.07
    1-methoxy-2-propyl acetate 4.08
    2-(2-methoxypropoxy) propanol 4.39
    mesitylene 0.15
    ε-caprolactone 5.58
    p-cymene 0.19
    epichlorohydrin 9.73
    1,1,1-trichloroethane 0.38
    2-aminoethanol 8.11
    morpholine-4-carbaldehyde 35.05
    sulfolane 28.36
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.42
    n-hexyl acetate 1.52
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 6.93
    sec-butyl acetate 0.54
    tert-butyl acetate 1.39
    decalin 0.03
    glycerin 18.81
    diglyme 14.81
    acrylic acid 8.13
    isopropyl myristate 0.51
    n-butyric acid 3.48
    acetyl acetate 3.7
    di(2-ethylhexyl) phthalate 0.97
    ethyl propionate 1.18
    nitromethane 46.08
    1,2-diethoxyethane 2.45
    benzonitrile 1.1
    trioctyl phosphate 0.77
    1-bromopropane 0.26
    gamma-valerolactone 33.44
    n-decanol 0.49
    triethyl phosphate 0.88
    4-methyl-2-pentanol 0.28
    propionitrile 1.25
    vinylene carbonate 5.69
    1,1,2-trichlorotrifluoroethane 18.22
    DMS 2.29
    cumene 0.11
    2-octanol 0.43
    2-hexanone 1.11
    octyl acetate 0.9
    limonene 0.31
    1,2-dimethoxyethane 11.16
    ethyl orthosilicate 0.72
    tributyl phosphate 0.63
    diacetone alcohol 3.95
    N,N-dimethylaniline 0.65
    acrylonitrile 3.3
    aniline 0.91
    1,3-propanediol 8.52
    bromobenzene 0.23
    dibromomethane 0.64
    1,1,2,2-tetrachloroethane 1.58
    2-methyl-cyclohexyl acetate 0.98
    tetrabutyl urea 1.24
    diisobutyl methanol 0.25
    2-phenylethanol 1.62
    styrene 0.17
    dioctyl adipate 1.14
    dimethyl sulfate 11.41
    ethyl butyrate 1.07
    methyl lactate 8.35
    butyl lactate 2.23
    diethyl carbonate 0.85
    propanediol butyl ether 5.26
    triethyl orthoformate 1.09
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 2.71
    morpholine 10.25
    tert-butylamine 0.19
    n-dodecanol 0.31
    dimethoxymethane 19.4
    ethylene carbonate 4.06
    cyrene 8.17
    2-ethoxyethyl acetate 4.16
    2-ethylhexyl acetate 0.62
    1,2,4-trichlorobenzene 0.61
    4-methylpyridine 1.96
    dibutyl ether 0.44
    2,6-dimethyl-4-heptanol 0.25
    DEF 5.64
    dimethyl isosorbide 7.92
    tetrachloroethylene 1.63
    eugenol 3.48
    triacetin 3.55
    span 80 3.71
    1,4-butanediol 2.78
    1,1-dichloroethane 0.41
    2-methyl-1-pentanol 0.37
    methyl formate 17.45
    2-methyl-1-butanol 0.46
    n-decane 0.05
    butyronitrile 0.98
    3,7-dimethyl-1-octanol 0.41
    1-chlorooctane 0.19
    1-chlorotetradecane 0.07
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.04
    cyclopentanol 1.24
    tetrahydropyran 2.32
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 9.92
    1-hexene 0.08
    2-isopropoxyethanol 3.91
    2,2,2-trifluoroethanol 12.74
    methyl butyrate 1.6

    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