15-Acetyldeoxynivalenol

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  • Identifiers

    CAS number
    88337-96-6

    Molecular formula
    C17H22O7

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

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 51.75%
    Sweet 35.42%
    Caramellic 29.81%
    Vanilla 21.46%
    Burnt 21.37%
    Roasted 20.89%
    Milky 20.76%
    Woody 20.54%
    Creamy 19.58%
    Nutty 18.33%

     

    Flavor
    Bitter 87.69%
    Sweet-like 23.24%
    Bland 22.07%
    Cedarleaf 20.88%
    Fatty 20.56%
    Cotton candy 20.36%
    Fenugreek 20.2%
    Seedy 20.15%
    Extremely sweet 20.13%
    Toffee 19.89%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    4.73 (weak acid)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    462°C

    Flash point

    • 220.32 ˚C est.

  • Synonyms

    • 88337-96-6
    • 15-Acetyldeoxynivalenol
    • 15-Acetylvomitoxin
    • Deoxynivalenol 15-Acetate
    • 15-monoacetyldeoxynivalenol
    • DTXSID20891851
    • 0430X4R3Z1
    • 15-ADON
    • CHEBI:146194
    • [(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
    • 15ADON
    • ((1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-2-yl)methyl acetate
    • RefChem:908168
    • DTXCID901765553
    • Trichothec-9-en-8-one, 15-(acetyloxy)-12,13-epoxy-3,7-dihydroxy-, (3alpha,7alpha)-
    • 15-Acetyl Deoxynivalenol
    • 15-Acetyl-deoxynivalenol
    • 15-Acetoxy-3alpha,7alpha-dihydroxy-12,13-epoxytrichothec-9-en-8-one
    • 15-Acetyl Deoxynivalenol (~90%)
    • 15-O-Acetyl-4-deoxynivalenol from Fusarium graminearum
    • MFCD00083218
    • 15-acetyl-DON
    • 15-AcDON
    • 15-Acetyl-deoxynivalenol 100 microg/mL in Acetonitrile
    • 15-O-Acetyl-4-deoxynivalenol
    • UNII-0430X4R3Z1
    • VOMITOXIN 15-ACETATE
    • 15-Acetyl-deoxynivalenol 99%
    • CHEMBL468823
    • SCHEMBL29367437
    • MSK7214
    • HY-N6683
    • MSK7214-100A
    • AKOS015913371
    • 15-Acetyldeoxynivalenol, reference material
    • CS-0099690
    • G91266
    • Q26840875
    • 15-O-Acetyl-4-deoxynivalenol solution in Acetonitrile, 100ug/mL
    • 15-(acetyloxy)-12,13-epoxy-3alpha,7alpha-dihydroxytrichothec-9-en-8-one
    • 3alpha,7alpha-dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl acetate
    • 3beta,7alpha-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl acetate
    • (3alpha,7alpha)-15-(acetyloxy)-12,13-epoxy-3,7-dihydroxytrichothec-9-en-8-one
    • 3.ALPHA.,7.ALPHA.)-15-(ACETYLOXY)-12,13-EPOXY-3,7-DIHYDROXYTRICHOTHEC-9-EN-8-ONE
    • Trichothec-9-en-8-one, 15-(acetyloxy)-12,13-epoxy-3,7-dihydroxy-, (3-alpha,7-alpha)-
    • [(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxo-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
    • 88337-96-6

  • Applications

    15-Acetyldeoxynivalenol (CAS 88337-96-6) is primarily encountered in analytical and research contexts rather than consumer products. Applications include serving as a reference standard for DON-group mycotoxins in cereals (such as LC-MS/MS and immunoassay methods); aiding method development, validation, and proficiency testing in food-safety laboratories; supporting monitoring and risk assessment in agricultural and food-processing supply chains by screening cereals for Fusarium-derived mycotoxins; contributing to toxicology and exposure studies to understand metabolism and hazard; and supporting regulatory surveillance programs and data generation for risk assessment and compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.68
    methanol 60.62
    isopropanol 4.1
    water 0.53
    ethyl acetate 30.9
    n-propanol 6.07
    acetone 84.26
    n-butanol 3.98
    acetonitrile 39.78
    DMF 241.79
    toluene 5.26
    isobutanol 3.18
    1,4-dioxane 68.18
    methyl acetate 32.33
    THF 120.05
    2-butanone 32.9
    n-pentanol 3.4
    sec-butanol 2.12
    n-hexane 0.14
    ethylene glycol 19.4
    NMP 174.7
    cyclohexane 0.52
    DMSO 279.31
    n-butyl acetate 10.78
    n-octanol 2.95
    chloroform 33.72
    n-propyl acetate 15.35
    acetic acid 88.79
    dichloromethane 40.36
    cyclohexanone 57.9
    propylene glycol 7.53
    isopropyl acetate 17.81
    DMAc 158.47
    2-ethoxyethanol 37.92
    isopentanol 3.78
    n-heptane 0.22
    ethyl formate 25.68
    1,2-dichloroethane 22.13
    n-hexanol 4.53
    2-methoxyethanol 90.51
    isobutyl acetate 8.45
    tetrachloromethane 3.11
    n-pentyl acetate 8.96
    transcutol 42.13
    n-heptanol 4.47
    ethylbenzene 2.64
    MIBK 14.77
    2-propoxyethanol 46.13
    tert-butanol 5.37
    MTBE 3.2
    2-butoxyethanol 22.48
    propionic acid 21.22
    o-xylene 3.62
    formic acid 115.88
    diethyl ether 7.73
    m-xylene 3.47
    p-xylene 4.14
    chlorobenzene 8.22
    dimethyl carbonate 47.97
    n-octane 0.11
    formamide 184.57
    cyclopentanone 108.12
    2-pentanone 25.77
    anisole 12.13
    cyclopentyl methyl ether 19.08
    gamma-butyrolactone 129.23
    1-methoxy-2-propanol 48.17
    pyridine 50.26
    3-pentanone 20.86
    furfural 108.11
    n-dodecane 0.12
    diethylene glycol 66.27
    diisopropyl ether 2.0
    tert-amyl alcohol 3.15
    acetylacetone 73.81
    n-hexadecane 0.14
    acetophenone 22.62
    methyl propionate 36.11
    isopentyl acetate 9.73
    trichloroethylene 61.7
    n-nonanol 3.54
    cyclohexanol 5.18
    benzyl alcohol 14.29
    2-ethylhexanol 3.14
    isooctanol 3.7
    dipropyl ether 4.97
    1,2-dichlorobenzene 8.89
    ethyl lactate 16.73
    propylene carbonate 44.87
    n-methylformamide 114.78
    2-pentanol 1.94
    n-pentane 0.13
    1-propoxy-2-propanol 20.4
    1-methoxy-2-propyl acetate 28.59
    2-(2-methoxypropoxy) propanol 21.79
    mesitylene 2.17
    ε-caprolactone 45.88
    p-cymene 2.17
    epichlorohydrin 92.97
    1,1,1-trichloroethane 10.53
    2-aminoethanol 18.2
    morpholine-4-carbaldehyde 165.45
    sulfolane 161.07
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 23.98
    n-hexyl acetate 9.54
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 24.43
    sec-butyl acetate 8.66
    tert-butyl acetate 16.16
    decalin 0.32
    glycerin 35.19
    diglyme 59.7
    acrylic acid 37.73
    isopropyl myristate 4.24
    n-butyric acid 21.15
    acetyl acetate 38.07
    di(2-ethylhexyl) phthalate 8.05
    ethyl propionate 15.98
    nitromethane 272.64
    1,2-diethoxyethane 11.19
    benzonitrile 16.46
    trioctyl phosphate 5.42
    1-bromopropane 3.56
    gamma-valerolactone 176.43
    n-decanol 2.42
    triethyl phosphate 9.17
    4-methyl-2-pentanol 2.3
    propionitrile 15.7
    vinylene carbonate 55.48
    1,1,2-trichlorotrifluoroethane 86.49
    DMS 19.44
    cumene 1.73
    2-octanol 1.96
    2-hexanone 14.04
    octyl acetate 5.88
    limonene 2.86
    1,2-dimethoxyethane 62.49
    ethyl orthosilicate 7.11
    tributyl phosphate 5.44
    diacetone alcohol 26.97
    N,N-dimethylaniline 8.98
    acrylonitrile 39.26
    aniline 11.42
    1,3-propanediol 22.15
    bromobenzene 6.84
    dibromomethane 15.58
    1,1,2,2-tetrachloroethane 30.89
    2-methyl-cyclohexyl acetate 11.76
    tetrabutyl urea 9.91
    diisobutyl methanol 2.13
    2-phenylethanol 14.83
    styrene 3.31
    dioctyl adipate 9.4
    dimethyl sulfate 89.1
    ethyl butyrate 11.09
    methyl lactate 39.74
    butyl lactate 10.64
    diethyl carbonate 10.23
    propanediol butyl ether 13.67
    triethyl orthoformate 9.13
    p-tert-butyltoluene 2.08
    methyl 4-tert-butylbenzoate 18.74
    morpholine 63.73
    tert-butylamine 1.61
    n-dodecanol 1.66
    dimethoxymethane 119.58
    ethylene carbonate 41.71
    cyrene 46.05
    2-ethoxyethyl acetate 19.7
    2-ethylhexyl acetate 7.23
    1,2,4-trichlorobenzene 13.52
    4-methylpyridine 28.93
    dibutyl ether 2.36
    2,6-dimethyl-4-heptanol 2.13
    DEF 42.85
    dimethyl isosorbide 45.76
    tetrachloroethylene 25.33
    eugenol 21.71
    triacetin 21.28
    span 80 14.67
    1,4-butanediol 8.56
    1,1-dichloroethane 9.76
    2-methyl-1-pentanol 3.08
    methyl formate 105.59
    2-methyl-1-butanol 2.77
    n-decane 0.2
    butyronitrile 10.73
    3,7-dimethyl-1-octanol 2.99
    1-chlorooctane 1.13
    1-chlorotetradecane 0.53
    n-nonane 0.15
    undecane 0.14
    tert-butylcyclohexane 0.2
    cyclooctane 0.21
    cyclopentanol 10.09
    tetrahydropyran 19.5
    tert-amyl methyl ether 3.3
    2,5,8-trioxanonane 41.67
    1-hexene 0.69
    2-isopropoxyethanol 19.46
    2,2,2-trifluoroethanol 45.23
    methyl butyrate 20.52

    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