Paraquat

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  • Identifiers

    CAS number
    4685-14-7

    Molecular formula
    C12H14N2+2

    SMILES
    C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 63.4%
    Floral 62.14%
    Animal 44.96%
    Earthy 44.28%
    Woody 42.0%
    Herbal 41.57%
    Phenolic 40.92%
    Anisic 39.97%
    Tobacco 39.41%
    Green 37.15%

     

    Flavor
    Phenolic 32.85%
    Medicinal 28.28%
    Plastic 28.08%
    Sweet 25.83%
    Animal 25.28%
    Fecal 23.42%
    Very strong 23.13%
    Guaiacol 22.66%
    Bitter 22.48%
    Indole 22.35%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.6 (neutral)

    Molecular weight
    186.25 g/mol

    Melting point expt.

    • Colorless crystals; mp: 300 °C (decomposes); very soluble in water, slightly soluble in lower alcohols. Insoluble in hydrocarbons. Hydrolyzed by alkali. Inactivated by inert clays and anionic surfactants; corrosive to metal; non-volatile /Paraquat dichloride/
    • A solid. MP: 300 °C (approximate decomposition) /Paraquat dimethyl sulfate/
    • 572 °F (decomposes)

    Boiling point

    • Boiling point (760 mm Hg): Decomposes at 175-180 °C (347-356 °F)
    • decomposes

    Flash point

    • 127.61 ˚C est.

    Solubility expt.

    • In water, 6.2X10+5 mg/L at 20 °C
    • Practically insoluble in organic solvents.

  • Synonyms

    • PARAQUAT
    • 4685-14-7
    • Paraquat ion
    • 1,1'-Dimethyl-4,4'-bipyridinium
    • Paraquat dication
    • Dimethyl viologen
    • 4,4'-Bipyridinium, 1,1'-dimethyl-
    • Methyl viologen (2+)
    • Starfire
    • Weedol
    • Spraytop-graze
    • Dextrone X
    • Gramoxone
    • Methyl viologen ion(2+)
    • N,N'-Dimethyl-4,4'-bipyridinium
    • 1,1'-Dimethyl-4,4'-bipyridyldiylium
    • CCRIS 7731
    • 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
    • HSDB 1668
    • PRIGLONE
    • 1,1'-Dimethyl-4,4'-bipyridinium salt
    • 1,1'-Dimethyl-4,4'-bipyridinium cation
    • Gramoxone S
    • PARAQUAT CATION
    • CHEBI:34905
    • N,N'-Dimethyl-4,4'-bipyridinium dication
    • PLG39H7695
    • DTXSID3034799
    • 1,1'-dimethyl-4,4'-bipyridium
    • 1,1'-dimethyl-4,4'-bipyridin-1-ium
    • PARAQUAT (MART.)
    • PARAQUAT [MART.]
    • BIPYRIDINIUM, 1,1'-DIMETHYL-4,4'-
    • MLS001332595
    • Viologen, Methyl
    • Paraquat [ANSI:BSI:ISO]
    • 1,1'-dimethyl-(4,4'-bipyridin)-1,1'-diium
    • 1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium
    • SMR000875209
    • EINECS 225-141-7
    • N,N'-Dimethyl-gamma,gamma'-dipyridylium
    • UNII-PLG39H7695
    • KHJ
    • PARAQUAT [HSDB]
    • PARAQUAT [ISO]
    • PARAQUAT [MI]
    • 3240-78-6
    • ChemDiv3_000231
    • NCIMech_000502
    • NCIOpen2_005422
    • SCHEMBL21652
    • MLS001304933
    • BIDD:ER0480
    • CHEMBL74469
    • 1,1'-Dimethyl-4,4'-bipyridyldiylium ion (8CI)(9CI)
    • DTXCID1014799
    • BDBM96275
    • cid_5351279
    • 1,1'-Dimethyl,4,4'-bipyridyl
    • HMS1473K11
    • 1,1 '-dimethyl-4,4'-bipyridinium
    • CCG-35984
    • STK387391
    • AKOS001483177
    • IDI1_019549
    • NCGC00166161-02
    • DA-56591
    • NCI60_002105
    • SMR000752910
    • 1,1'-Dimethyl-4,4'-bipyridyldiylium ion
    • NS00010483
    • 1,1'-Dimethyl-4,4'-bipyridium bromide (1:2)
    • AC-907/25005209
    • Q26841324
    • 1,1'-DIMETHYL-[4,4'-BIPYRIDINE]-1,1'-DIIUM
    • 1-methyl-4-(1-methyl-4-pyridin-1-iumyl)pyridin-1-ium;chloride
    • 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;chloride
    • 225-141-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.79
    methanol 105.41
    isopropanol 23.42
    water 11.28
    ethyl acetate 47.67
    n-propanol 51.44
    acetone 21.46
    n-butanol 37.39
    acetonitrile 40.38
    DMF 168.01
    toluene 31.8
    isobutanol 28.51
    1,4-dioxane 81.54
    methyl acetate 49.02
    THF 103.41
    2-butanone 30.17
    n-pentanol 21.08
    sec-butanol 20.32
    n-hexane 1.41
    ethylene glycol 62.79
    NMP 130.89
    cyclohexane 5.74
    DMSO 122.28
    n-butyl acetate 35.38
    n-octanol 4.11
    chloroform 285.72
    n-propyl acetate 20.12
    acetic acid 118.55
    dichloromethane 276.82
    cyclohexanone 62.58
    propylene glycol 28.72
    isopropyl acetate 17.44
    DMAc 179.42
    2-ethoxyethanol 73.97
    isopentanol 22.84
    n-heptane 2.95
    ethyl formate 71.69
    1,2-dichloroethane 145.31
    n-hexanol 32.5
    2-methoxyethanol 167.44
    isobutyl acetate 13.59
    tetrachloromethane 56.92
    n-pentyl acetate 10.25
    transcutol 86.56
    n-heptanol 11.04
    ethylbenzene 10.79
    MIBK 9.51
    2-propoxyethanol 93.33
    tert-butanol 24.16
    MTBE 13.77
    2-butoxyethanol 32.0
    propionic acid 73.04
    o-xylene 24.7
    formic acid 185.94
    diethyl ether 20.08
    m-xylene 18.98
    p-xylene 16.41
    chlorobenzene 68.23
    dimethyl carbonate 33.4
    n-octane 0.73
    formamide 238.74
    cyclopentanone 81.08
    2-pentanone 17.82
    anisole 24.55
    cyclopentyl methyl ether 40.74
    gamma-butyrolactone 158.11
    1-methoxy-2-propanol 60.03
    pyridine 155.31
    3-pentanone 23.89
    furfural 239.29
    n-dodecane 0.46
    diethylene glycol 113.51
    diisopropyl ether 4.09
    tert-amyl alcohol 20.86
    acetylacetone 27.37
    n-hexadecane 0.51
    acetophenone 31.8
    methyl propionate 55.39
    isopentyl acetate 30.27
    trichloroethylene 300.32
    n-nonanol 4.47
    cyclohexanol 31.47
    benzyl alcohol 41.78
    2-ethylhexanol 17.79
    isooctanol 8.36
    dipropyl ether 19.31
    1,2-dichlorobenzene 68.23
    ethyl lactate 20.47
    propylene carbonate 84.35
    n-methylformamide 157.48
    2-pentanol 12.33
    n-pentane 2.12
    1-propoxy-2-propanol 42.84
    1-methoxy-2-propyl acetate 48.06
    2-(2-methoxypropoxy) propanol 23.9
    mesitylene 10.47
    ε-caprolactone 66.03
    p-cymene 13.15
    epichlorohydrin 184.96
    1,1,1-trichloroethane 104.62
    2-aminoethanol 85.24
    morpholine-4-carbaldehyde 142.74
    sulfolane 154.59
    2,2,4-trimethylpentane 1.93
    2-methyltetrahydrofuran 64.73
    n-hexyl acetate 8.69
    isooctane 0.82
    2-(2-butoxyethoxy)ethanol 30.86
    sec-butyl acetate 11.95
    tert-butyl acetate 17.18
    decalin 2.89
    glycerin 69.14
    diglyme 75.95
    acrylic acid 97.54
    isopropyl myristate 4.2
    n-butyric acid 81.94
    acetyl acetate 33.82
    di(2-ethylhexyl) phthalate 11.56
    ethyl propionate 21.21
    nitromethane 157.5
    1,2-diethoxyethane 22.52
    benzonitrile 46.44
    trioctyl phosphate 5.79
    1-bromopropane 43.44
    gamma-valerolactone 137.79
    n-decanol 3.68
    triethyl phosphate 24.72
    4-methyl-2-pentanol 7.53
    propionitrile 44.03
    vinylene carbonate 111.13
    1,1,2-trichlorotrifluoroethane 223.76
    DMS 23.58
    cumene 9.2
    2-octanol 3.85
    2-hexanone 13.2
    octyl acetate 6.08
    limonene 16.42
    1,2-dimethoxyethane 72.32
    ethyl orthosilicate 24.03
    tributyl phosphate 8.42
    diacetone alcohol 24.21
    N,N-dimethylaniline 20.14
    acrylonitrile 78.7
    aniline 81.41
    1,3-propanediol 82.06
    bromobenzene 60.97
    dibromomethane 149.14
    1,1,2,2-tetrachloroethane 225.31
    2-methyl-cyclohexyl acetate 27.02
    tetrabutyl urea 10.44
    diisobutyl methanol 8.94
    2-phenylethanol 45.16
    styrene 14.47
    dioctyl adipate 9.36
    dimethyl sulfate 64.19
    ethyl butyrate 30.21
    methyl lactate 37.93
    butyl lactate 13.04
    diethyl carbonate 27.34
    propanediol butyl ether 14.24
    triethyl orthoformate 26.72
    p-tert-butyltoluene 12.17
    methyl 4-tert-butylbenzoate 24.57
    morpholine 120.2
    tert-butylamine 16.07
    n-dodecanol 3.0
    dimethoxymethane 65.33
    ethylene carbonate 79.77
    cyrene 39.94
    2-ethoxyethyl acetate 21.35
    2-ethylhexyl acetate 25.69
    1,2,4-trichlorobenzene 85.17
    4-methylpyridine 95.25
    dibutyl ether 5.35
    2,6-dimethyl-4-heptanol 8.94
    DEF 55.31
    dimethyl isosorbide 60.28
    tetrachloroethylene 223.76
    eugenol 25.81
    triacetin 16.38
    span 80 18.31
    1,4-butanediol 28.38
    1,1-dichloroethane 81.41
    2-methyl-1-pentanol 17.84
    methyl formate 104.97
    2-methyl-1-butanol 25.15
    n-decane 0.67
    butyronitrile 38.26
    3,7-dimethyl-1-octanol 5.76
    1-chlorooctane 3.05
    1-chlorotetradecane 1.56
    n-nonane 0.58
    undecane 0.54
    tert-butylcyclohexane 2.24
    cyclooctane 1.76
    cyclopentanol 38.45
    tetrahydropyran 58.11
    tert-amyl methyl ether 14.95
    2,5,8-trioxanonane 50.04
    1-hexene 5.53
    2-isopropoxyethanol 31.64
    2,2,2-trifluoroethanol 89.05
    methyl butyrate 30.7

    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