Dinoseb acetate

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  • Identifiers

    CAS number
    2813-95-8

    Molecular formula
    C12H14N2O6

    SMILES
    CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 44.39%
    Sweet 44.18%
    Odorless 39.85%
    Musk 36.94%
    Dry 31.9%
    Powdery 31.61%
    Fatty 30.55%
    Fruity 30.27%
    Grape 26.63%
    Creamy 24.7%

     

    Flavor
    Bitter 59.18%
    Odorless 43.59%
    Bland 26.87%
    Mild 25.1%
    Heather 19.7%
    Broom 19.7%
    Sweet-like 19.68%
    Nitrile 19.45%
    Genet 19.43%
    Cedarleaf 19.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.45 (neutral)

    Molecular weight
    282.25 g/mol

    Melting point expt.

    • 26 - 27 °C
    • 26-27 °C

    Boiling point

    • at 0.53kPa: 170 °C

    Flash point

    • 151.24 ˚C est.
    • >100 °C

    Solubility expt.

    • 2.2 mg/mL at 25 °C
    • Solubility in water, g/100ml at 20 °C: 0.22

  • Synonyms

    • DINOSEB ACETATE
    • Aretit
    • 2813-95-8
    • Ivosit
    • Dinoseb-acetate
    • Dinosebe acetate
    • 2-sec-Butyl-4,6-dinitrophenyl acetate
    • Dinoseb acetate [BSI:ISO]
    • 4,6-Dinitro-2-s-butylphenyl acetate
    • 2-sec-Butyl-4,6-dinitrophenylacetate
    • 6-sec-Butyl-2,4-dinitrophenylacetate
    • O-Acetyl-2-sec-butyl-4,6-dinitrophenol
    • HOE 2904
    • 2,4-Dinitro-6-sek.butyl-phenylacetat
    • Dinosebe acetate [ISO-French]
    • 2-(1-Methylpropyl)-4,6-dinitrophenyl acetate
    • Acetic acid, (2,4-dinitro-6-s-butylphenyl) ester
    • Acetic acid, (4,6-dinitro-2-s-butylphenyl) ester
    • Acetic acid, 2-(sec-butyl)-4,6-dinitrophenyl ester
    • Phenol, 2-sec-butyl-4,6-dinitro-, acetate (ester)
    • EINECS 220-560-1
    • 2-sec-Butyl-4,6-dinitrophenol acetate (ester)
    • 2,4-Dinitro-6-s-butylfenylester kyseliny octove
    • BRN 2337708
    • Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetate (ester)
    • 2-sek.Butyl-4,6-dinitrofenylester kyseliny octove
    • beta-(2-Hydroxy-3,5-dinitrophenyl)butane acetate
    • UNII-4K44988W0H
    • (2-butan-2-yl-4,6-dinitrophenyl) acetate
    • 2,4-Dinitro-6-sek.butyl-phenylacetat [German]
    • Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetate
    • DINOSEB ACETATE [MI]
    • DINOSEB ACETATE [ISO]
    • 2,4-Dinitro-6-s-butylfenylester kyseliny octove [Czech]
    • 2-sek.Butyl-4,6-dinitrofenylester kyseliny octove [Czech]
    • DTXSID3074816
    • Phenol, 2-sec-butyl-4,6-dinitro-, acetate
    • CHEBI:82240
    • 2-(2-Hydroxy-3,5-dinitrophenyl)butane acetate
    • HOE-2904
    • 4K44988W0H
    • 2-(butan-2-yl)-4,6-dinitrophenyl acetate
    • 4,6-DINITRO-2-SEC-BUTYL-PHENOLACETATE
    • 4,6-DINITRO-2-SEC-BUTYLPHENYL ACETATE
    • Dinosebe acetate (ISO-French)
    • PHENOL, 2-(1-METHYLPROPYL)-4,6-DINITRO-, 1-ACETATE
    • Phenol, 2-sec-butyl-4,6-dinitro-, acetate (ester) (8CI)
    • DNBPA
    • DNBPA, JMAF
    • SCHEMBL164208
    • CHEMBL1591909
    • DTXCID7037769
    • AKOS015888326
    • NCGC00166168-01
    • Dinoseb acetate, ANSI, BSI, ISO, WSSA
    • NS00010052
    • C19119
    • Dinoseb acetate, PESTANAL(R), analytical standard
    • Q13573069
    • 2-(1-Methylpropyl)-4,6-dinitrophenyl acetate (ester)
    • Phenol, 2-(1-methylpropyl)-4,6-dinitro-, acetate (ester) (9CI)
    • 220-560-1

  • Applications

    Dinoseb acetate (CAS 2813-95-8) is primarily used in agriculture as an herbicidal active ingredient or as a formulation component for weed control in crops. It may also be employed as an intermediate in the synthesis of other nitroaromatic agrochemicals and related specialty chemicals. In industrial settings, it can function as a reagent or building block in research and development for agrochemical formulations and related chemical syntheses. In laboratory and analytical contexts, it is encountered as a reference compound or test reagent for method development, with handling governed by safety and regulatory requirements. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.88
    methanol 55.67
    isopropanol 19.25
    water 0.11
    ethyl acetate 144.63
    n-propanol 22.63
    acetone 373.29
    n-butanol 18.52
    acetonitrile 213.69
    DMF 965.47
    toluene 60.13
    isobutanol 16.27
    1,4-dioxane 250.18
    methyl acetate 275.93
    THF 573.0
    2-butanone 254.64
    n-pentanol 16.52
    sec-butanol 18.93
    n-hexane 0.57
    ethylene glycol 19.31
    NMP 1578.87
    cyclohexane 0.93
    DMSO 1023.66
    n-butyl acetate 85.53
    n-octanol 7.24
    chloroform 148.34
    n-propyl acetate 93.14
    acetic acid 125.57
    dichloromethane 314.44
    cyclohexanone 298.14
    propylene glycol 17.07
    isopropyl acetate 73.38
    DMAc 950.66
    2-ethoxyethanol 79.66
    isopentanol 19.28
    n-heptane 0.48
    ethyl formate 97.73
    1,2-dichloroethane 243.38
    n-hexanol 15.9
    2-methoxyethanol 159.66
    isobutyl acetate 44.66
    tetrachloromethane 9.3
    n-pentyl acetate 41.45
    transcutol 196.3
    n-heptanol 8.61
    ethylbenzene 31.9
    MIBK 64.78
    2-propoxyethanol 94.95
    tert-butanol 30.65
    MTBE 34.82
    2-butoxyethanol 42.42
    propionic acid 78.31
    o-xylene 41.35
    formic acid 74.14
    diethyl ether 35.94
    m-xylene 34.06
    p-xylene 43.31
    chlorobenzene 114.37
    dimethyl carbonate 166.82
    n-octane 0.26
    formamide 233.99
    cyclopentanone 660.33
    2-pentanone 129.99
    anisole 127.88
    cyclopentyl methyl ether 110.38
    gamma-butyrolactone 829.51
    1-methoxy-2-propanol 100.42
    pyridine 339.01
    3-pentanone 122.78
    furfural 637.35
    n-dodecane 0.36
    diethylene glycol 87.42
    diisopropyl ether 8.2
    tert-amyl alcohol 27.49
    acetylacetone 298.21
    n-hexadecane 0.46
    acetophenone 186.9
    methyl propionate 191.31
    isopentyl acetate 71.24
    trichloroethylene 540.55
    n-nonanol 8.07
    cyclohexanol 27.49
    benzyl alcohol 88.44
    2-ethylhexanol 13.91
    isooctanol 7.85
    dipropyl ether 20.05
    1,2-dichlorobenzene 119.65
    ethyl lactate 55.87
    propylene carbonate 291.91
    n-methylformamide 308.37
    2-pentanol 11.39
    n-pentane 0.38
    1-propoxy-2-propanol 57.22
    1-methoxy-2-propyl acetate 126.44
    2-(2-methoxypropoxy) propanol 82.88
    mesitylene 16.23
    ε-caprolactone 282.8
    p-cymene 18.04
    epichlorohydrin 755.93
    1,1,1-trichloroethane 113.76
    2-aminoethanol 24.73
    morpholine-4-carbaldehyde 760.67
    sulfolane 1118.9
    2,2,4-trimethylpentane 0.65
    2-methyltetrahydrofuran 258.41
    n-hexyl acetate 53.28
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 80.81
    sec-butyl acetate 55.66
    tert-butyl acetate 90.58
    decalin 1.85
    glycerin 45.46
    diglyme 177.22
    acrylic acid 111.04
    isopropyl myristate 20.57
    n-butyric acid 67.83
    acetyl acetate 125.69
    di(2-ethylhexyl) phthalate 40.05
    ethyl propionate 93.76
    nitromethane 762.84
    1,2-diethoxyethane 63.97
    benzonitrile 132.72
    trioctyl phosphate 20.27
    1-bromopropane 42.76
    gamma-valerolactone 761.71
    n-decanol 6.52
    triethyl phosphate 50.01
    4-methyl-2-pentanol 8.96
    propionitrile 81.06
    vinylene carbonate 260.26
    1,1,2-trichlorotrifluoroethane 294.52
    DMS 150.6
    cumene 19.24
    2-octanol 5.35
    2-hexanone 88.9
    octyl acetate 29.61
    limonene 20.7
    1,2-dimethoxyethane 202.79
    ethyl orthosilicate 35.96
    tributyl phosphate 30.65
    diacetone alcohol 120.19
    N,N-dimethylaniline 77.9
    acrylonitrile 192.72
    aniline 89.51
    1,3-propanediol 36.34
    bromobenzene 112.73
    dibromomethane 120.25
    1,1,2,2-tetrachloroethane 276.02
    2-methyl-cyclohexyl acetate 70.76
    tetrabutyl urea 47.06
    diisobutyl methanol 9.13
    2-phenylethanol 77.72
    styrene 43.21
    dioctyl adipate 49.97
    dimethyl sulfate 430.44
    ethyl butyrate 67.83
    methyl lactate 110.25
    butyl lactate 40.23
    diethyl carbonate 57.31
    propanediol butyl ether 40.77
    triethyl orthoformate 42.57
    p-tert-butyltoluene 16.62
    methyl 4-tert-butylbenzoate 97.85
    morpholine 265.53
    tert-butylamine 10.47
    n-dodecanol 4.91
    dimethoxymethane 276.48
    ethylene carbonate 176.48
    cyrene 175.28
    2-ethoxyethyl acetate 104.24
    2-ethylhexyl acetate 57.51
    1,2,4-trichlorobenzene 182.55
    4-methylpyridine 344.2
    dibutyl ether 12.49
    2,6-dimethyl-4-heptanol 9.13
    DEF 223.78
    dimethyl isosorbide 227.59
    tetrachloroethylene 129.58
    eugenol 93.16
    triacetin 122.29
    span 80 52.78
    1,4-butanediol 16.7
    1,1-dichloroethane 116.28
    2-methyl-1-pentanol 19.83
    methyl formate 306.44
    2-methyl-1-butanol 19.32
    n-decane 0.51
    butyronitrile 53.31
    3,7-dimethyl-1-octanol 11.15
    1-chlorooctane 4.8
    1-chlorotetradecane 2.46
    n-nonane 0.38
    undecane 0.43
    tert-butylcyclohexane 1.42
    cyclooctane 0.32
    cyclopentanol 52.37
    tetrahydropyran 110.7
    tert-amyl methyl ether 34.89
    2,5,8-trioxanonane 134.66
    1-hexene 5.74
    2-isopropoxyethanol 54.51
    2,2,2-trifluoroethanol 75.32
    methyl butyrate 130.51

    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