Sodium 5-nitroguaiacolate

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  • Identifiers

    CAS number
    67233-85-6

    Molecular formula
    C7H6NNaO4

    SMILES
    COC1=C(C=C(C=C1)[N+](=O)[O-])[O-].[Na+]

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 64.93%
    Vanilla 61.19%
    Creamy 43.15%
    Powdery 41.69%
    Odorless 37.89%
    Balsamic 36.03%
    Milky 34.62%
    Phenolic 34.48%
    Floral 32.23%
    Caramellic 27.32%

     

    Flavor
    Bitter 60.14%
    Odorless 43.01%
    Mild 30.28%
    Bland 23.52%
    Faint 22.03%
    Very mild 21.69%
    Powdery 21.16%
    Sweet-like 21.1%
    Orange flower 20.98%
    Phenolic 20.69%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    6.78 (neutral)

    Molecular weight
    191.12 g/mol

    Flash point

    • 130.72 ˚C est.

  • Synonyms

    • 67233-85-6
    • Sodium 2-methoxy-5-nitrophenolate
    • Sodium 5-nitroguaiacolate
    • Atonik
    • 2-Methoxy-5-nitrophenol sodium salt
    • Atonik G
    • Atonik (old)
    • Sodium 2-methoxy-5-nitrophenoxide
    • UNII-A1RBP9328O
    • EPA Pesticide Chemical Code 129075
    • A1RBP9328O
    • DTXSID0035790
    • Phenol, 2-methoxy-5-nitro-, sodium salt
    • 5-NGSS
    • DTXCID8015790
    • 5-NITROGUAIACOL, SODIUM SALT
    • 2-METHOXY-5-NITROPHENOL, SODIUM SALT
    • PHENOL, 2-METHOXY-5-NITRO-, SODIUM SALT (1:1)
    • sodium 2-methoxy-5-nitro-phenolate
    • RefChem:183745
    • SODIUM 5-NITROGUAIACOLATE [INCI]
    • 614-038-6
    • 5-Nitroguaiacol sodium salt
    • 5-Nitroguaiacol sodium
    • sodium;2-methoxy-5-nitrophenolate
    • MFCD00070570
    • Nitroguaiacolsodiumsalt
    • sodium 2-methoxy-5-nitrobenzen-1-olate
    • SCHEMBL5933909
    • 2-methoxy-5-nitrophenolate sodium
    • Tox21_303810
    • AKOS006228386
    • AKOS015960461
    • MSK000724-100M
    • 5-nitroguaiacol sodium salt, AldrichCPR
    • MSK000724-1000M
    • NCGC00357091-01
    • AC-11196
    • AS-15622
    • CAS-67233-85-6
    • N0205
    • NS00078713
    • H10821
    • Q27273513
    • 2-Methoxy-5-nitrophenol sodium salt Solution in Methanol, 100ug/mL
    • 2-Methoxy-5-nitrophenol sodium salt Solution in Methanol, 1000ug/mL
    • 67233-85-6

  • Applications

    Sodium 5-nitroguaiacolate (CAS 67233-85-6) is primarily used as an intermediate in organic synthesis, enabling the preparation of nitroaromatic and guaiacol-derived compounds. In fragrance and flavor chemistry, it may serve as a precursor to aroma-active compounds and can be encountered in formulation work as a reactive building block. The salt is also employed in industrial manufacturing as a reactive intermediate for dyes and pigments and related specialty chemicals, and it appears in polymer and coating chemistries as a source of guaiacol-derived fragments for resin systems. Additionally, it is used in pharmaceutical and agrochemical intermediate production, where it is converted to other functionalized products. Usage is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 68.43
    methanol 92.19
    isopropanol 38.71
    water 1.65
    ethyl acetate 323.73
    n-propanol 44.72
    acetone 838.71
    n-butanol 28.73
    acetonitrile 511.22
    DMF 1949.49
    toluene 103.01
    isobutanol 27.97
    1,4-dioxane 459.57
    methyl acetate 545.49
    THF 802.73
    2-butanone 437.72
    n-pentanol 35.18
    sec-butanol 42.71
    n-hexane 4.35
    ethylene glycol 55.31
    NMP 2141.6
    cyclohexane 6.45
    DMSO 2520.95
    n-butyl acetate 160.98
    n-octanol 14.67
    chloroform 223.88
    n-propyl acetate 231.38
    acetic acid 283.51
    dichloromethane 528.9
    cyclohexanone 360.61
    propylene glycol 34.21
    isopropyl acetate 171.51
    DMAc 1307.72
    2-ethoxyethanol 262.87
    isopentanol 28.1
    n-heptane 4.36
    ethyl formate 216.87
    1,2-dichloroethane 467.63
    n-hexanol 29.17
    2-methoxyethanol 322.95
    isobutyl acetate 67.2
    tetrachloromethane 30.86
    n-pentyl acetate 69.13
    transcutol 857.09
    n-heptanol 13.08
    ethylbenzene 71.91
    MIBK 121.03
    2-propoxyethanol 160.01
    tert-butanol 63.05
    MTBE 136.85
    2-butoxyethanol 69.38
    propionic acid 144.7
    o-xylene 91.41
    formic acid 234.23
    diethyl ether 154.34
    m-xylene 70.22
    p-xylene 77.09
    chlorobenzene 180.99
    dimethyl carbonate 394.98
    n-octane 1.27
    formamide 886.74
    cyclopentanone 822.1
    2-pentanone 257.85
    anisole 433.94
    cyclopentyl methyl ether 259.8
    gamma-butyrolactone 1200.94
    1-methoxy-2-propanol 200.5
    pyridine 567.9
    3-pentanone 272.59
    furfural 1242.58
    n-dodecane 1.01
    diethylene glycol 171.15
    diisopropyl ether 44.17
    tert-amyl alcohol 67.3
    acetylacetone 663.07
    n-hexadecane 1.28
    acetophenone 479.12
    methyl propionate 391.84
    isopentyl acetate 114.61
    trichloroethylene 970.55
    n-nonanol 14.83
    cyclohexanol 39.43
    benzyl alcohol 184.96
    2-ethylhexanol 24.68
    isooctanol 11.9
    dipropyl ether 69.99
    1,2-dichlorobenzene 204.66
    ethyl lactate 122.86
    propylene carbonate 406.06
    n-methylformamide 791.08
    2-pentanol 27.16
    n-pentane 4.16
    1-propoxy-2-propanol 105.71
    1-methoxy-2-propyl acetate 279.02
    2-(2-methoxypropoxy) propanol 174.27
    mesitylene 40.72
    ε-caprolactone 359.02
    p-cymene 37.56
    epichlorohydrin 1217.24
    1,1,1-trichloroethane 230.11
    2-aminoethanol 64.19
    morpholine-4-carbaldehyde 1384.11
    sulfolane 1692.98
    2,2,4-trimethylpentane 3.84
    2-methyltetrahydrofuran 426.07
    n-hexyl acetate 93.52
    isooctane 2.12
    2-(2-butoxyethoxy)ethanol 177.02
    sec-butyl acetate 119.84
    tert-butyl acetate 218.32
    decalin 7.01
    glycerin 82.51
    diglyme 585.17
    acrylic acid 233.23
    isopropyl myristate 38.8
    n-butyric acid 96.44
    acetyl acetate 296.34
    di(2-ethylhexyl) phthalate 42.45
    ethyl propionate 225.15
    nitromethane 1975.7
    1,2-diethoxyethane 251.66
    benzonitrile 232.14
    trioctyl phosphate 23.66
    1-bromopropane 106.5
    gamma-valerolactone 978.48
    n-decanol 11.26
    triethyl phosphate 105.72
    4-methyl-2-pentanol 16.87
    propionitrile 158.92
    vinylene carbonate 380.37
    1,1,2-trichlorotrifluoroethane 537.55
    DMS 307.92
    cumene 42.25
    2-octanol 9.59
    2-hexanone 197.58
    octyl acetate 50.22
    limonene 52.15
    1,2-dimethoxyethane 567.65
    ethyl orthosilicate 75.52
    tributyl phosphate 45.96
    diacetone alcohol 213.2
    N,N-dimethylaniline 242.24
    acrylonitrile 391.72
    aniline 161.02
    1,3-propanediol 67.38
    bromobenzene 164.27
    dibromomethane 222.54
    1,1,2,2-tetrachloroethane 490.08
    2-methyl-cyclohexyl acetate 119.7
    tetrabutyl urea 68.3
    diisobutyl methanol 16.21
    2-phenylethanol 113.04
    styrene 124.04
    dioctyl adipate 96.7
    dimethyl sulfate 878.66
    ethyl butyrate 160.12
    methyl lactate 200.7
    butyl lactate 61.95
    diethyl carbonate 137.34
    propanediol butyl ether 66.78
    triethyl orthoformate 109.5
    p-tert-butyltoluene 34.9
    methyl 4-tert-butylbenzoate 159.1
    morpholine 487.66
    tert-butylamine 30.21
    n-dodecanol 8.59
    dimethoxymethane 685.43
    ethylene carbonate 235.47
    cyrene 281.54
    2-ethoxyethyl acetate 199.66
    2-ethylhexyl acetate 95.65
    1,2,4-trichlorobenzene 282.68
    4-methylpyridine 496.26
    dibutyl ether 44.26
    2,6-dimethyl-4-heptanol 16.21
    DEF 508.22
    dimethyl isosorbide 503.22
    tetrachloroethylene 316.56
    eugenol 153.39
    triacetin 245.47
    span 80 83.81
    1,4-butanediol 43.08
    1,1-dichloroethane 233.73
    2-methyl-1-pentanol 35.96
    methyl formate 752.35
    2-methyl-1-butanol 30.62
    n-decane 1.79
    butyronitrile 89.1
    3,7-dimethyl-1-octanol 22.23
    1-chlorooctane 13.79
    1-chlorotetradecane 5.57
    n-nonane 1.66
    undecane 1.33
    tert-butylcyclohexane 5.03
    cyclooctane 2.83
    cyclopentanol 75.62
    tetrahydropyran 203.86
    tert-amyl methyl ether 124.71
    2,5,8-trioxanonane 409.59
    1-hexene 22.16
    2-isopropoxyethanol 153.33
    2,2,2-trifluoroethanol 213.38
    methyl butyrate 279.1

    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