Sodium phenoxide

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  • Identifiers

    CAS number
    139-02-6

    Molecular formula
    C6H6NaO

    SMILES
    C1=CC=C(C=C1)O.[Na]

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Phenolic 89.76%
    Medicinal 70.18%
    Smoky 49.4%
    Animal 42.96%
    Burnt 41.7%
    Leathery 40.82%
    Musty 38.42%
    Woody 34.59%
    Nutty 33.94%
    Sweet 29.88%

     

    Flavor
    Phenolic 85.19%
    Medicinal 60.54%
    Phenol 55.25%
    Plastic 44.61%
    Smoke 40.6%
    Medical 36.7%
    Rubber 35.84%
    Fecal 29.05%
    Medicine 28.64%
    Guaiacol 28.62%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    9.82 (weak base)

    Molecular weight
    117.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    181°C

    Melting point expt.

    • 384 °C

    Flash point

    • 67.44 ˚C est.

    Solubility expt.

    • Very soluble in water
    • Soluble in alcohol
    • Soluble in acetone

  • Synonyms

    • Phenol, sodium salt
    • RefChem:1098839
    • 139-02-6
    • Sodium phenoxide
    • sodium phenol
    • MFCD00673731
    • phenol.sodium
    • C6H6NaO
    • SCHEMBL29376281
    • 139-02-6

  • Applications

    Sodium phenoxide (CAS 139-02-6) is the sodium salt of phenol used as a strong nucleophile in organic synthesis to form aryl ethers via Williamson ether synthesis. It serves as a precursor for making phenyl esters and a range of phenoxy derivatives used in chemicals, pigments, and pharmaceuticals. It also provides a starting material for phenolic resins and other polymer systems, contributing to resin formation and modification of material properties. In coatings, inks, and adhesives, phenoxide derivatives are used as intermediates for aryl-oxy linkages. Additionally, it is commonly evaluated as an intermediate in the synthesis of pharmaceutical and aromatic compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 723.01
    methanol 772.42
    isopropanol 411.39
    water 5.19
    ethyl acetate 433.4
    n-propanol 502.65
    acetone 289.08
    n-butanol 421.28
    acetonitrile 312.67
    DMF 280.97
    toluene 35.15
    isobutanol 255.75
    1,4-dioxane 659.06
    methyl acetate 329.59
    THF 610.35
    2-butanone 296.43
    n-pentanol 354.15
    sec-butanol 340.45
    n-hexane 36.99
    ethylene glycol 100.59
    NMP 222.58
    cyclohexane 19.31
    DMSO 409.66
    n-butyl acetate 295.81
    n-octanol 135.92
    chloroform 238.54
    n-propyl acetate 292.28
    acetic acid 564.25
    dichloromethane 149.58
    cyclohexanone 233.99
    propylene glycol 118.71
    isopropyl acetate 203.86
    DMAc 226.33
    2-ethoxyethanol 405.56
    isopentanol 288.72
    n-heptane 40.49
    ethyl formate 213.24
    1,2-dichloroethane 115.78
    n-hexanol 308.5
    2-methoxyethanol 536.5
    isobutyl acetate 163.8
    tetrachloromethane 41.85
    n-pentyl acetate 157.19
    transcutol 1367.58
    n-heptanol 148.77
    ethylbenzene 22.89
    MIBK 166.2
    2-propoxyethanol 445.35
    tert-butanol 384.76
    MTBE 293.97
    2-butoxyethanol 267.34
    propionic acid 424.12
    o-xylene 28.45
    formic acid 235.17
    diethyl ether 513.8
    m-xylene 31.27
    p-xylene 30.77
    chlorobenzene 51.26
    dimethyl carbonate 76.3
    n-octane 13.61
    formamide 360.59
    cyclopentanone 284.64
    2-pentanone 277.09
    anisole 105.26
    cyclopentyl methyl ether 228.56
    gamma-butyrolactone 390.61
    1-methoxy-2-propanol 389.83
    pyridine 207.04
    3-pentanone 169.99
    furfural 283.93
    n-dodecane 10.52
    diethylene glycol 281.73
    diisopropyl ether 115.48
    tert-amyl alcohol 298.76
    acetylacetone 214.71
    n-hexadecane 11.24
    acetophenone 89.42
    methyl propionate 252.5
    isopentyl acetate 195.89
    trichloroethylene 175.09
    n-nonanol 120.49
    cyclohexanol 173.3
    benzyl alcohol 92.99
    2-ethylhexanol 160.59
    isooctanol 116.09
    dipropyl ether 251.93
    1,2-dichlorobenzene 41.2
    ethyl lactate 99.24
    propylene carbonate 214.7
    n-methylformamide 314.44
    2-pentanol 290.06
    n-pentane 35.0
    1-propoxy-2-propanol 331.49
    1-methoxy-2-propyl acetate 219.34
    2-(2-methoxypropoxy) propanol 209.82
    mesitylene 23.69
    ε-caprolactone 288.68
    p-cymene 29.56
    epichlorohydrin 335.9
    1,1,1-trichloroethane 103.73
    2-aminoethanol 247.65
    morpholine-4-carbaldehyde 384.8
    sulfolane 300.27
    2,2,4-trimethylpentane 17.42
    2-methyltetrahydrofuran 396.84
    n-hexyl acetate 196.48
    isooctane 18.14
    2-(2-butoxyethoxy)ethanol 356.44
    sec-butyl acetate 164.74
    tert-butyl acetate 193.64
    decalin 12.96
    glycerin 173.08
    diglyme 563.44
    acrylic acid 263.1
    isopropyl myristate 75.29
    n-butyric acid 526.37
    acetyl acetate 170.25
    di(2-ethylhexyl) phthalate 55.42
    ethyl propionate 187.43
    nitromethane 624.54
    1,2-diethoxyethane 436.59
    benzonitrile 103.18
    trioctyl phosphate 48.97
    1-bromopropane 99.31
    gamma-valerolactone 413.46
    n-decanol 87.21
    triethyl phosphate 60.41
    4-methyl-2-pentanol 149.71
    propionitrile 249.95
    vinylene carbonate 180.83
    1,1,2-trichlorotrifluoroethane 240.95
    DMS 116.5
    cumene 25.22
    2-octanol 93.02
    2-hexanone 264.3
    octyl acetate 96.45
    limonene 51.27
    1,2-dimethoxyethane 485.27
    ethyl orthosilicate 61.84
    tributyl phosphate 61.64
    diacetone alcohol 238.95
    N,N-dimethylaniline 66.6
    acrylonitrile 225.84
    aniline 88.93
    1,3-propanediol 375.33
    bromobenzene 34.93
    dibromomethane 106.15
    1,1,2,2-tetrachloroethane 159.0
    2-methyl-cyclohexyl acetate 105.74
    tetrabutyl urea 72.26
    diisobutyl methanol 97.12
    2-phenylethanol 117.23
    styrene 28.82
    dioctyl adipate 99.23
    dimethyl sulfate 99.21
    ethyl butyrate 209.02
    methyl lactate 120.99
    butyl lactate 119.07
    diethyl carbonate 104.96
    propanediol butyl ether 200.81
    triethyl orthoformate 123.21
    p-tert-butyltoluene 30.82
    methyl 4-tert-butylbenzoate 102.82
    morpholine 684.19
    tert-butylamine 226.87
    n-dodecanol 65.31
    dimethoxymethane 291.12
    ethylene carbonate 168.0
    cyrene 122.29
    2-ethoxyethyl acetate 209.4
    2-ethylhexyl acetate 145.22
    1,2,4-trichlorobenzene 54.32
    4-methylpyridine 143.98
    dibutyl ether 185.6
    2,6-dimethyl-4-heptanol 97.12
    DEF 281.65
    dimethyl isosorbide 259.92
    tetrachloroethylene 115.99
    eugenol 118.16
    triacetin 156.89
    span 80 172.36
    1,4-butanediol 131.36
    1,1-dichloroethane 118.94
    2-methyl-1-pentanol 238.3
    methyl formate 172.34
    2-methyl-1-butanol 258.47
    n-decane 18.16
    butyronitrile 273.55
    3,7-dimethyl-1-octanol 127.07
    1-chlorooctane 61.93
    1-chlorotetradecane 24.27
    n-nonane 17.99
    undecane 13.29
    tert-butylcyclohexane 17.43
    cyclooctane 8.97
    cyclopentanol 202.68
    tetrahydropyran 465.35
    tert-amyl methyl ether 196.92
    2,5,8-trioxanonane 371.53
    1-hexene 120.84
    2-isopropoxyethanol 279.73
    2,2,2-trifluoroethanol 141.36
    methyl butyrate 245.01

    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