Sodium methylesculetin acetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    95873-69-1

    Molecular formula
    C12H9NaO6

    SMILES
    CC1=CC(=O)OC2=CC(=C(C=C12)O)OCC(=O)[O-].[Na+]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.18%
    Milky 28.15%
    Creamy 25.18%
    Vanilla 24.34%
    Burnt 23.83%
    Savory 22.77%
    Dairy 22.68%
    Caramellic 22.43%
    Fatty 20.73%
    Phenolic 20.42%

     

    Flavor
    Odorless 41.92%
    Bitter 40.17%
    Mild 30.18%
    Bland 25.28%
    Very mild 25.01%
    Sweet-like 21.38%
    Faint 21.37%
    Creamy 21.14%
    Sweet 20.94%
    Heliotropin 20.79%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    5.0 (weak acid)

    Molecular weight
    272.19 g/mol

    Flash point

    • 213.55 ˚C est.

  • Synonyms

    • sodium methylesculetin acetate
    • Permethol
    • SODIUM [(6-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)OXY]ACETATE
    • HGU5120054
    • DTXSID80242002
    • Sodium ((6-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy)acetate
    • RefChem:183985
    • DTXCID40164493
    • 306-060-7
    • 95873-69-1
    • Sodium 2-((6-hydroxy-4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetate
    • UNII-HGU5120054
    • EINECS 306-060-7
    • SCHEMBL31293440
    • NS00092800
    • Q27279928
    • sodium;2-(6-hydroxy-4-methyl-2-oxochromen-7-yl)oxyacetate
    • ACETIC ACID, ((6-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)-, MONOSODIUM SALT
    • ACETIC ACID, 2-((6-HYDROXY-4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)OXY)-, SODIUM SALT (1:1)
    • 95873-69-1

  • Applications

    Sodium methylesculetin acetate (CAS 95873-69-1) is a coumarin-derived salt used as an intermediate and stabilizer in chemical manufacturing. In cosmetics and personal care, it can act as an antioxidant and may participate as a fragrance component or fragrance fixative in formulations. In the fragrance sector, it can be used as a fragrance ingredient or fixative. In coatings and inks, it can function as an antioxidant and stabilizer to improve aging resistance of coatings and printed materials. In polymers/plastics, it is evaluated as an antioxidant and stabilizer to retard degradation during processing and service life. In pharmaceuticals, it is commonly evaluated as an organic synthesis intermediate for building more complex molecules and active pharmaceutical ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.01
    methanol 5.39
    isopropanol 3.41
    water 0.02
    ethyl acetate 2.19
    n-propanol 3.64
    acetone 6.91
    n-butanol 3.05
    acetonitrile 1.96
    DMF 80.78
    toluene 0.11
    isobutanol 2.38
    1,4-dioxane 6.48
    methyl acetate 4.57
    THF 54.44
    2-butanone 9.45
    n-pentanol 1.67
    sec-butanol 3.66
    n-hexane 0.01
    ethylene glycol 4.39
    NMP 52.8
    cyclohexane 0.01
    DMSO 319.54
    n-butyl acetate 2.18
    n-octanol 0.76
    chloroform 0.11
    n-propyl acetate 2.14
    acetic acid 3.86
    dichloromethane 0.38
    cyclohexanone 6.63
    propylene glycol 2.52
    isopropyl acetate 1.51
    DMAc 91.07
    2-ethoxyethanol 20.36
    isopentanol 3.21
    n-heptane 0.02
    ethyl formate 1.89
    1,2-dichloroethane 0.87
    n-hexanol 1.16
    2-methoxyethanol 53.58
    isobutyl acetate 0.77
    tetrachloromethane 0.03
    n-pentyl acetate 1.25
    transcutol 28.03
    n-heptanol 0.95
    ethylbenzene 0.14
    MIBK 2.71
    2-propoxyethanol 17.86
    tert-butanol 6.72
    MTBE 2.17
    2-butoxyethanol 6.04
    propionic acid 2.91
    o-xylene 0.23
    formic acid 7.26
    diethyl ether 1.62
    m-xylene 0.14
    p-xylene 0.19
    chlorobenzene 0.11
    dimethyl carbonate 3.9
    n-octane 0.01
    formamide 21.2
    cyclopentanone 18.11
    2-pentanone 4.77
    anisole 1.87
    cyclopentyl methyl ether 4.03
    gamma-butyrolactone 19.43
    1-methoxy-2-propanol 27.6
    pyridine 3.05
    3-pentanone 3.26
    furfural 12.27
    n-dodecane 0.03
    diethylene glycol 22.32
    diisopropyl ether 0.29
    tert-amyl alcohol 5.65
    acetylacetone 6.22
    n-hexadecane 0.03
    acetophenone 2.93
    methyl propionate 5.06
    isopentyl acetate 2.3
    trichloroethylene 1.0
    n-nonanol 0.89
    cyclohexanol 1.71
    benzyl alcohol 2.18
    2-ethylhexanol 1.05
    isooctanol 0.9
    dipropyl ether 1.65
    1,2-dichlorobenzene 0.23
    ethyl lactate 3.23
    propylene carbonate 3.24
    n-methylformamide 20.01
    2-pentanol 1.63
    n-pentane 0.01
    1-propoxy-2-propanol 9.67
    1-methoxy-2-propyl acetate 5.89
    2-(2-methoxypropoxy) propanol 11.24
    mesitylene 0.12
    ε-caprolactone 6.15
    p-cymene 0.34
    epichlorohydrin 24.49
    1,1,1-trichloroethane 0.17
    2-aminoethanol 5.71
    morpholine-4-carbaldehyde 40.37
    sulfolane 54.65
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 10.95
    n-hexyl acetate 1.82
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.89
    sec-butyl acetate 1.21
    tert-butyl acetate 3.0
    decalin 0.02
    glycerin 11.57
    diglyme 25.09
    acrylic acid 3.02
    isopropyl myristate 1.02
    n-butyric acid 2.73
    acetyl acetate 0.89
    di(2-ethylhexyl) phthalate 1.67
    ethyl propionate 2.7
    nitromethane 18.37
    1,2-diethoxyethane 4.6
    benzonitrile 1.04
    trioctyl phosphate 1.13
    1-bromopropane 0.35
    gamma-valerolactone 28.07
    n-decanol 0.7
    triethyl phosphate 2.57
    4-methyl-2-pentanol 0.97
    propionitrile 2.33
    vinylene carbonate 2.3
    1,1,2-trichlorotrifluoroethane 12.31
    DMS 3.02
    cumene 0.17
    2-octanol 0.61
    2-hexanone 3.24
    octyl acetate 1.37
    limonene 0.49
    1,2-dimethoxyethane 35.61
    ethyl orthosilicate 2.21
    tributyl phosphate 1.47
    diacetone alcohol 11.44
    N,N-dimethylaniline 1.79
    acrylonitrile 3.97
    aniline 0.94
    1,3-propanediol 10.89
    bromobenzene 0.07
    dibromomethane 0.16
    1,1,2,2-tetrachloroethane 1.04
    2-methyl-cyclohexyl acetate 2.45
    tetrabutyl urea 3.24
    diisobutyl methanol 0.88
    2-phenylethanol 2.14
    styrene 0.13
    dioctyl adipate 2.3
    dimethyl sulfate 15.31
    ethyl butyrate 2.4
    methyl lactate 7.15
    butyl lactate 2.44
    diethyl carbonate 1.82
    propanediol butyl ether 4.44
    triethyl orthoformate 2.73
    p-tert-butyltoluene 0.34
    methyl 4-tert-butylbenzoate 4.95
    morpholine 16.15
    tert-butylamine 1.35
    n-dodecanol 0.52
    dimethoxymethane 32.15
    ethylene carbonate 1.83
    cyrene 12.01
    2-ethoxyethyl acetate 3.2
    2-ethylhexyl acetate 1.64
    1,2,4-trichlorobenzene 0.47
    4-methylpyridine 2.5
    dibutyl ether 1.13
    2,6-dimethyl-4-heptanol 0.88
    DEF 11.21
    dimethyl isosorbide 18.45
    tetrachloroethylene 0.5
    eugenol 5.23
    triacetin 3.63
    span 80 4.54
    1,4-butanediol 2.82
    1,1-dichloroethane 0.2
    2-methyl-1-pentanol 1.98
    methyl formate 9.99
    2-methyl-1-butanol 3.08
    n-decane 0.04
    butyronitrile 1.64
    3,7-dimethyl-1-octanol 0.94
    1-chlorooctane 0.22
    1-chlorotetradecane 0.12
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.0
    cyclopentanol 3.23
    tetrahydropyran 2.51
    tert-amyl methyl ether 2.63
    2,5,8-trioxanonane 20.34
    1-hexene 0.09
    2-isopropoxyethanol 8.46
    2,2,2-trifluoroethanol 2.57
    methyl butyrate 3.96

    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