3-Acetyldeoxynivalenol

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  • Identifiers

    CAS number
    50722-38-8

    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)OC(=O)C)C)CO

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 55.44%
    Sweet 31.77%
    Caramellic 26.49%
    Roasted 21.18%
    Milky 21.09%
    Vanilla 20.46%
    Burnt 19.66%
    Woody 19.02%
    Creamy 18.86%
    Nutty 18.36%

     

    Flavor
    Bitter 84.87%
    Sweet-like 23.53%
    Bland 22.37%
    Odorless 21.69%
    Fatty 20.58%
    Cedarleaf 20.55%
    Cotton candy 20.36%
    Fenugreek 20.28%
    Seedy 20.15%
    Extremely sweet 20.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    4.68 (weak acid)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    397°C

    Flash point

    • 219.44 ˚C est.

  • Synonyms

    • 3-Acetyldeoxynivalenol
    • 50722-38-8
    • 3-Acetyl don
    • deoxynivalenol 3-acetate
    • Deoxynivalenol monoacetate
    • Dehydronivalenol monoacetate
    • DTXSID60891850
    • 838JJ2425Y
    • 3-ADON
    • CHEBI:146195
    • NSC-267036
    • acetylDON
    • [(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
    • ((1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-10-yl) acetate
    • RefChem:92824
    • DTXCID301031271
    • 3-Acetyl Deoxynivalenol
    • 3-acetyl-DON
    • 3-Acetyl-deoxynivalenol
    • 7alpha,15-dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3alpha-yl acetate
    • NSC267036
    • DON 3-ACETATE
    • 3-monoacetyldeoxynivalenol
    • VOMITOXIN 3-ACETATE
    • CHEMBL468652
    • orb1708094
    • SCHEMBL26675189
    • UNII-838JJ2425Y
    • MSK7215
    • HY-N6685
    • MSK7215-100A
    • AKOS040740666
    • NSC 267036
    • 3-Acetyldeoxynivalenol, reference material
    • AS-75899
    • BA162704
    • DA-78608
    • PD041578
    • 3-Acetyldeoxynivalenol, from Fusarium roseum
    • CS-0099693
    • NS00094898
    • Q27269413
    • 3-Acetyldeoxynivalenol Solution in Acetonitrile, 100ug/mL
    • 3.ALPHA.-ACETOXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE
    • 3-(acetyloxy)-12,13-epoxy-7alpha,15alpha-dihydroxytrichothec-9-en-8-one
    • (3alpha,7alpha)-3-(acetyloxy)-12,13-epoxy-7,15-dihydroxytrichothec-9-en-8-one
    • Trichothec-9-en-8-one, 3-(acetyloxy)-7,15-dihydroxy-, (3-alpha,7-alpha)-
    • Trichothec-9-en-8-one,3-(acetyloxy)-12,13-epoxy-7,15-dihydroxy-, (3a,7a)-
    • [(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxo-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
    • TRICHOTHEC-9-EN-8-ONE, 3-(ACETYLOXY)-12,13-EPOXY-7,15-DIHYDROXY-, (3.ALPHA.,7.ALPHA.)-
    • 50722-38-8

  • Applications

    3-Acetyldeoxynivalenol (CAS 50722-38-8) is primarily encountered in analytical and safety contexts as a target for mycotoxin monitoring; it is used as a reference standard for quantification of deoxynivalenol and its acetylated derivatives in cereals and cereal-based products. In practice, this role encompasses method development and validation for analytical techniques such as LC-MS/MS and HPLC-based assays, as well as participation in interlaboratory comparison programs and proficiency testing. It is also employed in toxicology research to study absorption, metabolism, and effects of acetylated DON forms. Furthermore, 3-Acetyldeoxynivalenol supports risk assessment and surveillance of grain contamination across food supply chains, with applications centered on analytical and safety contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.52
    methanol 24.64
    isopropanol 1.71
    water 0.36
    ethyl acetate 15.08
    n-propanol 2.43
    acetone 47.17
    n-butanol 1.77
    acetonitrile 21.05
    DMF 117.65
    toluene 3.45
    isobutanol 1.41
    1,4-dioxane 40.8
    methyl acetate 16.17
    THF 62.68
    2-butanone 16.74
    n-pentanol 1.83
    sec-butanol 0.85
    n-hexane 0.09
    ethylene glycol 9.39
    NMP 96.9
    cyclohexane 0.32
    DMSO 163.84
    n-butyl acetate 6.19
    n-octanol 1.92
    chloroform 16.16
    n-propyl acetate 8.66
    acetic acid 35.49
    dichloromethane 19.19
    cyclohexanone 34.25
    propylene glycol 2.85
    isopropyl acetate 9.08
    DMAc 88.81
    2-ethoxyethanol 20.74
    isopentanol 1.91
    n-heptane 0.14
    ethyl formate 12.57
    1,2-dichloroethane 11.55
    n-hexanol 2.41
    2-methoxyethanol 43.08
    isobutyl acetate 5.33
    tetrachloromethane 1.68
    n-pentyl acetate 5.55
    transcutol 24.89
    n-heptanol 2.6
    ethylbenzene 1.74
    MIBK 8.46
    2-propoxyethanol 27.72
    tert-butanol 2.66
    MTBE 1.6
    2-butoxyethanol 13.66
    propionic acid 8.54
    o-xylene 2.37
    formic acid 53.8
    diethyl ether 3.73
    m-xylene 2.25
    p-xylene 2.81
    chlorobenzene 5.0
    dimethyl carbonate 24.98
    n-octane 0.08
    formamide 87.01
    cyclopentanone 60.98
    2-pentanone 12.71
    anisole 7.06
    cyclopentyl methyl ether 9.6
    gamma-butyrolactone 70.37
    1-methoxy-2-propanol 22.45
    pyridine 28.66
    3-pentanone 10.99
    furfural 59.67
    n-dodecane 0.09
    diethylene glycol 41.44
    diisopropyl ether 1.06
    tert-amyl alcohol 1.41
    acetylacetone 42.18
    n-hexadecane 0.11
    acetophenone 13.87
    methyl propionate 16.95
    isopentyl acetate 5.78
    trichloroethylene 29.44
    n-nonanol 2.39
    cyclohexanol 2.57
    benzyl alcohol 8.44
    2-ethylhexanol 1.84
    isooctanol 2.31
    dipropyl ether 2.92
    1,2-dichlorobenzene 5.56
    ethyl lactate 8.98
    propylene carbonate 22.66
    n-methylformamide 52.78
    2-pentanol 0.86
    n-pentane 0.07
    1-propoxy-2-propanol 11.65
    1-methoxy-2-propyl acetate 17.14
    2-(2-methoxypropoxy) propanol 14.53
    mesitylene 1.44
    ε-caprolactone 24.79
    p-cymene 1.47
    epichlorohydrin 48.87
    1,1,1-trichloroethane 5.49
    2-aminoethanol 8.02
    morpholine-4-carbaldehyde 94.48
    sulfolane 92.37
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 11.79
    n-hexyl acetate 5.89
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 15.96
    sec-butyl acetate 4.9
    tert-butyl acetate 9.31
    decalin 0.21
    glycerin 15.83
    diglyme 37.62
    acrylic acid 16.57
    isopropyl myristate 2.84
    n-butyric acid 9.11
    acetyl acetate 20.44
    di(2-ethylhexyl) phthalate 5.51
    ethyl propionate 8.55
    nitromethane 132.38
    1,2-diethoxyethane 7.23
    benzonitrile 10.55
    trioctyl phosphate 3.58
    1-bromopropane 1.79
    gamma-valerolactone 101.1
    n-decanol 1.65
    triethyl phosphate 5.85
    4-methyl-2-pentanol 1.18
    propionitrile 8.57
    vinylene carbonate 28.45
    1,1,2-trichlorotrifluoroethane 45.66
    DMS 11.65
    cumene 1.21
    2-octanol 1.19
    2-hexanone 8.61
    octyl acetate 3.88
    limonene 1.78
    1,2-dimethoxyethane 36.88
    ethyl orthosilicate 4.6
    tributyl phosphate 3.53
    diacetone alcohol 15.18
    N,N-dimethylaniline 5.41
    acrylonitrile 20.64
    aniline 6.33
    1,3-propanediol 10.09
    bromobenzene 4.26
    dibromomethane 7.56
    1,1,2,2-tetrachloroethane 15.27
    2-methyl-cyclohexyl acetate 7.7
    tetrabutyl urea 6.68
    diisobutyl methanol 1.36
    2-phenylethanol 9.13
    styrene 2.1
    dioctyl adipate 6.23
    dimethyl sulfate 47.43
    ethyl butyrate 6.55
    methyl lactate 19.04
    butyl lactate 6.24
    diethyl carbonate 6.05
    propanediol butyl ether 7.66
    triethyl orthoformate 5.73
    p-tert-butyltoluene 1.37
    methyl 4-tert-butylbenzoate 12.14
    morpholine 31.84
    tert-butylamine 0.82
    n-dodecanol 1.14
    dimethoxymethane 62.01
    ethylene carbonate 21.86
    cyrene 29.23
    2-ethoxyethyl acetate 12.13
    2-ethylhexyl acetate 4.41
    1,2,4-trichlorobenzene 8.37
    4-methylpyridine 15.93
    dibutyl ether 1.61
    2,6-dimethyl-4-heptanol 1.36
    DEF 21.96
    dimethyl isosorbide 30.51
    tetrachloroethylene 13.13
    eugenol 14.64
    triacetin 12.81
    span 80 9.15
    1,4-butanediol 4.58
    1,1-dichloroethane 4.63
    2-methyl-1-pentanol 1.7
    methyl formate 50.15
    2-methyl-1-butanol 1.25
    n-decane 0.15
    butyronitrile 5.38
    3,7-dimethyl-1-octanol 1.99
    1-chlorooctane 0.77
    1-chlorotetradecane 0.38
    n-nonane 0.11
    undecane 0.11
    tert-butylcyclohexane 0.13
    cyclooctane 0.13
    cyclopentanol 4.59
    tetrahydropyran 10.1
    tert-amyl methyl ether 1.58
    2,5,8-trioxanonane 28.61
    1-hexene 0.42
    2-isopropoxyethanol 11.4
    2,2,2-trifluoroethanol 22.08
    methyl butyrate 10.95

    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