Sodium 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochroman-7-olate

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  • Identifiers

    CAS number
    462631-45-4

    Molecular formula
    C16H13NaO6

    SMILES
    COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)[O-])O)O.[Na+]

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.33%
    Odorless 47.58%
    Vanilla 47.28%
    Sweet 42.33%
    Spicy 37.44%
    Balsamic 29.76%
    Creamy 29.7%
    Smoky 29.52%
    Burnt 27.29%
    Powdery 24.22%

     

    Flavor
    Bitter 92.05%
    Bland 23.89%
    Sweet-like 21.09%
    Odorless 21.05%
    Parsley 20.71%
    Cedarleaf 20.53%
    Lovage 20.44%
    Eugenol 19.96%
    Ripe apricot 19.21%
    Red fruit 18.98%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    8.4 (weak base)

    Molecular weight
    324.26 g/mol

    Flash point

    • 216.52 ˚C est.

  • Synonyms

    • 462631-45-4
    • Sodium 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochroman-7-olate
    • DTXSID201019844
    • SY285137
    • F86625
    • Sodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate
    • Sodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-olate
    • 462631-45-4

  • Applications

    Sodium 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochroman-7-olate (CAS 462631-45-4) is commonly used as an antioxidant and stabilizer in polymers, plastics, and coatings to improve oxidative stability and longevity; it also serves as an intermediate in organic synthesis for pharmaceutical and fine-chemical applications, enabling access to chromanone- or flavonoid-derived structures; in cosmetics and personal care it may be evaluated as an antioxidant or colorant precursor; in fragrance formulation it can serve as an aromatic building block; additional potential uses include specialty inks and coatings formulations where antioxidant properties are beneficial. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.01
    methanol 15.07
    isopropanol 14.32
    water 0.02
    ethyl acetate 48.19
    n-propanol 7.79
    acetone 210.87
    n-butanol 7.56
    acetonitrile 80.74
    DMF 439.45
    toluene 1.26
    isobutanol 7.71
    1,4-dioxane 109.01
    methyl acetate 75.14
    THF 376.82
    2-butanone 101.38
    n-pentanol 6.7
    sec-butanol 9.62
    n-hexane 0.06
    ethylene glycol 21.74
    NMP 175.9
    cyclohexane 0.1
    DMSO 2026.16
    n-butyl acetate 16.42
    n-octanol 4.68
    chloroform 5.23
    n-propyl acetate 28.68
    acetic acid 50.23
    dichloromethane 6.78
    cyclohexanone 76.9
    propylene glycol 23.54
    isopropyl acetate 25.94
    DMAc 400.51
    2-ethoxyethanol 92.81
    isopentanol 9.67
    n-heptane 0.19
    ethyl formate 33.32
    1,2-dichloroethane 13.67
    n-hexanol 3.92
    2-methoxyethanol 186.28
    isobutyl acetate 12.07
    tetrachloromethane 0.51
    n-pentyl acetate 8.34
    transcutol 224.69
    n-heptanol 3.59
    ethylbenzene 1.03
    MIBK 26.98
    2-propoxyethanol 79.68
    tert-butanol 35.79
    MTBE 11.33
    2-butoxyethanol 23.96
    propionic acid 27.01
    o-xylene 1.53
    formic acid 35.5
    diethyl ether 10.89
    m-xylene 1.55
    p-xylene 1.62
    chlorobenzene 2.4
    dimethyl carbonate 64.74
    n-octane 0.1
    formamide 124.61
    cyclopentanone 188.59
    2-pentanone 58.28
    anisole 15.44
    cyclopentyl methyl ether 30.63
    gamma-butyrolactone 213.71
    1-methoxy-2-propanol 146.5
    pyridine 22.68
    3-pentanone 42.54
    furfural 100.79
    n-dodecane 0.21
    diethylene glycol 111.89
    diisopropyl ether 2.94
    tert-amyl alcohol 14.41
    acetylacetone 140.57
    n-hexadecane 0.25
    acetophenone 22.12
    methyl propionate 72.7
    isopentyl acetate 14.45
    trichloroethylene 25.47
    n-nonanol 5.22
    cyclohexanol 9.68
    benzyl alcohol 13.81
    2-ethylhexanol 4.23
    isooctanol 3.88
    dipropyl ether 11.77
    1,2-dichlorobenzene 3.66
    ethyl lactate 31.85
    propylene carbonate 41.13
    n-methylformamide 164.0
    2-pentanol 6.92
    n-pentane 0.05
    1-propoxy-2-propanol 51.1
    1-methoxy-2-propyl acetate 48.89
    2-(2-methoxypropoxy) propanol 49.79
    mesitylene 1.3
    ε-caprolactone 51.57
    p-cymene 1.86
    epichlorohydrin 200.89
    1,1,1-trichloroethane 6.19
    2-aminoethanol 21.11
    morpholine-4-carbaldehyde 191.89
    sulfolane 331.08
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 49.18
    n-hexyl acetate 13.03
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 59.52
    sec-butyl acetate 13.84
    tert-butyl acetate 29.67
    decalin 0.15
    glycerin 80.43
    diglyme 138.78
    acrylic acid 31.81
    isopropyl myristate 7.47
    n-butyric acid 26.51
    acetyl acetate 36.12
    di(2-ethylhexyl) phthalate 8.95
    ethyl propionate 30.24
    nitromethane 443.45
    1,2-diethoxyethane 40.4
    benzonitrile 13.05
    trioctyl phosphate 6.64
    1-bromopropane 2.44
    gamma-valerolactone 227.96
    n-decanol 4.3
    triethyl phosphate 14.26
    4-methyl-2-pentanol 5.36
    propionitrile 36.39
    vinylene carbonate 37.52
    1,1,2-trichlorotrifluoroethane 100.84
    DMS 28.94
    cumene 0.99
    2-octanol 2.7
    2-hexanone 31.21
    octyl acetate 9.03
    limonene 2.67
    1,2-dimethoxyethane 191.31
    ethyl orthosilicate 11.34
    tributyl phosphate 9.51
    diacetone alcohol 68.0
    N,N-dimethylaniline 9.47
    acrylonitrile 69.97
    aniline 7.22
    1,3-propanediol 36.87
    bromobenzene 1.76
    dibromomethane 2.61
    1,1,2,2-tetrachloroethane 21.97
    2-methyl-cyclohexyl acetate 13.86
    tetrabutyl urea 16.16
    diisobutyl methanol 4.84
    2-phenylethanol 11.13
    styrene 1.33
    dioctyl adipate 15.83
    dimethyl sulfate 137.99
    ethyl butyrate 19.04
    methyl lactate 70.14
    butyl lactate 15.32
    diethyl carbonate 14.87
    propanediol butyl ether 27.36
    triethyl orthoformate 17.31
    p-tert-butyltoluene 1.86
    methyl 4-tert-butylbenzoate 21.46
    morpholine 118.52
    tert-butylamine 5.56
    n-dodecanol 3.44
    dimethoxymethane 242.19
    ethylene carbonate 34.03
    cyrene 52.6
    2-ethoxyethyl acetate 24.26
    2-ethylhexyl acetate 9.66
    1,2,4-trichlorobenzene 6.54
    4-methylpyridine 19.68
    dibutyl ether 8.52
    2,6-dimethyl-4-heptanol 4.84
    DEF 72.87
    dimethyl isosorbide 97.22
    tetrachloroethylene 8.05
    eugenol 24.0
    triacetin 33.38
    span 80 23.94
    1,4-butanediol 15.88
    1,1-dichloroethane 7.09
    2-methyl-1-pentanol 6.78
    methyl formate 141.95
    2-methyl-1-butanol 6.91
    n-decane 0.31
    butyronitrile 17.92
    3,7-dimethyl-1-octanol 6.05
    1-chlorooctane 1.84
    1-chlorotetradecane 0.93
    n-nonane 0.23
    undecane 0.25
    tert-butylcyclohexane 0.15
    cyclooctane 0.07
    cyclopentanol 20.69
    tetrahydropyran 28.04
    tert-amyl methyl ether 9.9
    2,5,8-trioxanonane 109.04
    1-hexene 0.34
    2-isopropoxyethanol 47.63
    2,2,2-trifluoroethanol 32.11
    methyl butyrate 40.52

    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