Deoxynivalenol

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  • Identifiers

    CAS number
    51481-10-8

    Molecular formula
    C15H20O6

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

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 52.77%
    Sweet 40.74%
    Caramellic 30.73%
    Burnt 23.34%
    Woody 22.53%
    Vanilla 21.57%
    Savory 20.02%
    Milky 19.95%
    Roasted 19.07%
    Creamy 18.38%

     

    Flavor
    Bitter 81.89%
    Fatty 24.41%
    Sweet-like 24.4%
    Odorless 21.27%
    Cedarleaf 20.66%
    Bland 20.49%
    Fenugreek 20.29%
    Naphthalic 20.03%
    Cauliflower 19.87%
    Cotton candy 19.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    5.17 (weak acid)

    Molecular weight
    296.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    780°C

    Melting point expt.

    • 151-153 °C

    Flash point

    • 226.88 ˚C est.

    Solubility expt.

    • Soluble to 30 nM in ethanol
    • Soluble in polar organic solvents (e.g., aqueous methanol, ethanol, chloroform, acetonitrile, and ethyl acetate) and water[NTP; Chemical Information Review Document for Deoxynivalenol

  • Synonyms

    • DEOXYNIVALENOL
    • 51481-10-8
    • 4-Deoxynivalenol
    • Dehydronivalenol
    • 4-Desoxynivalenol
    • Desoxynivalenol
    • CCRIS 7801
    • Rd toxin
    • NSC 269144
    • JT37HYP23V
    • 3alpha,7alpha,15-Trihydroxy-12,13-epoxytrichothec-9-en-8-one
    • 12,13-Epoxy-3-alpha,7-alpha,15-trihydroxy-9-trichothecen-8-one
    • CHEBI:10022
    • NSC-269144
    • Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3-alpha,7-alpha)-
    • (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
    • (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-4-one
    • 3-epi-DON
    • RefChem:131974
    • 3 alpha,7 alpha,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
    • 3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-4'-one
    • 610-668-0
    • MFCD09039270
    • Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3a,7a)-
    • (3beta,7alpha)-3,7,15-Trihydroxy-12,13-Epoxytrichothec-9-En-8-One
    • (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
    • Deoxynivalenol 100 microg/mL in Acetonitrile
    • HSDB 7245
    • UNII-JT37HYP23V
    • DEOXYNIVALENOL?
    • VOMITOXIN [MI]
    • DEOXYNIVALENOL [HSDB]
    • CHEMBL513300
    • orb1707387
    • SCHEMBL2694361
    • MSK7213
    • Deoxynivalenol, reference material
    • EX-A5479
    • HY-N6684
    • MSK7213-100A
    • Maize flour - Deoxynivalenol (blank)
    • AKOS024457908
    • 20 - Fusarium mycotoxins in maize oil
    • CS-W012154
    • FD63586
    • AC-35348
    • AS-75858
    • DA-62777
    • Wheat flour - Deoxynivalenol (DON) blank
    • NS00000120
    • Deoxynivalenol Quality Control Sample,From wheat
    • Deoxynivalenol Quality Control Sample ,From wheat
    • Q420518
    • Deoxynivalenol(DON) Solution in Acetonitrile, 100ug/mL
    • 4-Deoxynivalenol Calibration Solution Certified Reference Material
    • 3.ALPHA.,7.ALPHA.,15-TRIHYDROXY-12,13-EPOXYTRICHOTHEC-9-EN-8-ONE
    • 4-Deoxynivalenol in acetonitrile, IRMM(R) certified Reference Material
    • 12,13-EPOXY-3-.ALPHA.,7-.ALPHA.,15-TRIHYDROXY-9-TRICHOTHECEN-8- ONE
    • Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (2?,3?,6?,7?,11?,12?)-
    • (1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one
    • (1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
    • (2R,2'S,3R,5R,5aR,6S,9aR)-3,6-dihydroxy-5a-(hydroxymethyl)-5,8-dimethyl-2,3,4,5,5a,6-hexahydrospiro[2,5-methanobenzo[b]oxepine-10,2'-oxiran]-7(9aH)-one
    • (2S,2'R,3'R,5'R,5a'R,6'S,9a'R)-3',6'-dihydroxy-5a'-(hydroxymethyl)-5',8'-dimethyl-2',3',4',5',5a',9a'-hexahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-7'(6'H)-one
    • 3J6
    • TRICHOTHEC-9-EN-8-ONE, 12,13-EPOXY-3,7,15-TRIHYDROXY-, (3- .ALPHA.,7-.ALPHA.)-
    • 51481-10-8

  • Applications

    Deoxynivalenol (CAS 51481-10-8) is a mycotoxin commonly associated with Fusarium-contaminated cereals, and its real-world applications are primarily in food safety, analytical development, and applied research: monitoring DON levels in grains and cereal-based products to support safety control; development and validation of analytical methods (LC-MS/MS, ELISA) for reliable detection and quantification; toxicology and mechanistic studies in cell systems and animal models to understand effects and risk; evaluation of mycotoxin binders or mitigation strategies in animal feeds to reduce DON absorption; detoxification and processing research aimed at reducing DON during storage, milling, and processing; environmental monitoring and fate studies to assess DON behavior in agricultural ecosystems. These activities are typically conducted under regulatory frameworks and formulation-specific limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.34
    methanol 32.53
    isopropanol 2.16
    water 1.35
    ethyl acetate 6.91
    n-propanol 2.59
    acetone 17.54
    n-butanol 2.04
    acetonitrile 8.97
    DMF 79.77
    toluene 1.35
    isobutanol 1.41
    1,4-dioxane 18.89
    methyl acetate 6.14
    THF 29.62
    2-butanone 6.51
    n-pentanol 1.45
    sec-butanol 0.83
    n-hexane 0.07
    ethylene glycol 14.38
    NMP 45.59
    cyclohexane 0.24
    DMSO 103.08
    n-butyl acetate 3.83
    n-octanol 1.97
    chloroform 4.91
    n-propyl acetate 3.76
    acetic acid 19.5
    dichloromethane 6.32
    cyclohexanone 15.16
    propylene glycol 3.47
    isopropyl acetate 5.37
    DMAc 41.03
    2-ethoxyethanol 15.3
    isopentanol 1.98
    n-heptane 0.17
    ethyl formate 8.31
    1,2-dichloroethane 4.56
    n-hexanol 2.67
    2-methoxyethanol 41.0
    isobutyl acetate 2.4
    tetrachloromethane 1.21
    n-pentyl acetate 4.24
    transcutol 17.99
    n-heptanol 3.02
    ethylbenzene 0.87
    MIBK 5.56
    2-propoxyethanol 21.38
    tert-butanol 2.6
    MTBE 1.15
    2-butoxyethanol 12.93
    propionic acid 5.11
    o-xylene 1.36
    formic acid 51.03
    diethyl ether 2.52
    m-xylene 1.4
    p-xylene 1.25
    chlorobenzene 1.85
    dimethyl carbonate 14.48
    n-octane 0.09
    formamide 74.37
    cyclopentanone 25.68
    2-pentanone 7.18
    anisole 3.37
    cyclopentyl methyl ether 5.81
    gamma-butyrolactone 30.15
    1-methoxy-2-propanol 21.17
    pyridine 9.86
    3-pentanone 5.17
    furfural 31.38
    n-dodecane 0.09
    diethylene glycol 37.89
    diisopropyl ether 0.88
    tert-amyl alcohol 1.21
    acetylacetone 20.1
    n-hexadecane 0.1
    acetophenone 6.51
    methyl propionate 8.37
    isopentyl acetate 3.58
    trichloroethylene 9.87
    n-nonanol 2.35
    cyclohexanol 2.1
    benzyl alcohol 4.52
    2-ethylhexanol 1.7
    isooctanol 2.41
    dipropyl ether 2.16
    1,2-dichlorobenzene 2.49
    ethyl lactate 5.81
    propylene carbonate 11.85
    n-methylformamide 39.58
    2-pentanol 0.95
    n-pentane 0.09
    1-propoxy-2-propanol 9.81
    1-methoxy-2-propyl acetate 11.14
    2-(2-methoxypropoxy) propanol 10.17
    mesitylene 1.06
    ε-caprolactone 11.62
    p-cymene 1.22
    epichlorohydrin 22.19
    1,1,1-trichloroethane 2.14
    2-aminoethanol 10.39
    morpholine-4-carbaldehyde 53.43
    sulfolane 46.35
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 5.81
    n-hexyl acetate 4.35
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 12.66
    sec-butyl acetate 2.28
    tert-butyl acetate 5.69
    decalin 0.15
    glycerin 21.0
    diglyme 28.17
    acrylic acid 10.1
    isopropyl myristate 1.97
    n-butyric acid 6.34
    acetyl acetate 9.61
    di(2-ethylhexyl) phthalate 3.59
    ethyl propionate 4.16
    nitromethane 55.93
    1,2-diethoxyethane 4.83
    benzonitrile 4.98
    trioctyl phosphate 2.77
    1-bromopropane 0.91
    gamma-valerolactone 48.9
    n-decanol 1.58
    triethyl phosphate 3.41
    4-methyl-2-pentanol 1.23
    propionitrile 3.83
    vinylene carbonate 14.66
    1,1,2-trichlorotrifluoroethane 28.56
    DMS 6.46
    cumene 0.76
    2-octanol 1.33
    2-hexanone 3.79
    octyl acetate 2.71
    limonene 1.5
    1,2-dimethoxyethane 23.03
    ethyl orthosilicate 2.8
    tributyl phosphate 2.36
    diacetone alcohol 10.35
    N,N-dimethylaniline 3.19
    acrylonitrile 9.81
    aniline 3.11
    1,3-propanediol 12.53
    bromobenzene 1.5
    dibromomethane 2.73
    1,1,2,2-tetrachloroethane 5.81
    2-methyl-cyclohexyl acetate 4.29
    tetrabutyl urea 4.46
    diisobutyl methanol 1.36
    2-phenylethanol 6.38
    styrene 0.91
    dioctyl adipate 3.72
    dimethyl sulfate 26.26
    ethyl butyrate 3.71
    methyl lactate 14.21
    butyl lactate 5.21
    diethyl carbonate 3.34
    propanediol butyl ether 7.72
    triethyl orthoformate 3.63
    p-tert-butyltoluene 1.18
    methyl 4-tert-butylbenzoate 8.83
    morpholine 16.3
    tert-butylamine 0.85
    n-dodecanol 1.06
    dimethoxymethane 43.01
    ethylene carbonate 11.3
    cyrene 17.94
    2-ethoxyethyl acetate 8.45
    2-ethylhexyl acetate 2.67
    1,2,4-trichlorobenzene 3.29
    4-methylpyridine 6.02
    dibutyl ether 1.18
    2,6-dimethyl-4-heptanol 1.36
    DEF 12.43
    dimethyl isosorbide 18.81
    tetrachloroethylene 6.5
    eugenol 10.42
    triacetin 8.05
    span 80 6.96
    1,4-butanediol 4.57
    1,1-dichloroethane 1.8
    2-methyl-1-pentanol 1.37
    methyl formate 34.25
    2-methyl-1-butanol 1.29
    n-decane 0.15
    butyronitrile 3.08
    3,7-dimethyl-1-octanol 1.74
    1-chlorooctane 0.71
    1-chlorotetradecane 0.32
    n-nonane 0.11
    undecane 0.11
    tert-butylcyclohexane 0.11
    cyclooctane 0.13
    cyclopentanol 3.4
    tetrahydropyran 4.93
    tert-amyl methyl ether 1.19
    2,5,8-trioxanonane 19.27
    1-hexene 0.26
    2-isopropoxyethanol 8.05
    2,2,2-trifluoroethanol 16.19
    methyl butyrate 5.31

    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