4-Methylesculetin

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  • Identifiers

    CAS number
    529-84-0

    Molecular formula
    C10H8O4

    SMILES
    CC1=CC(=O)OC2=CC(=C(C=C12)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 54.98%
    Odorless 47.7%
    Burnt 40.98%
    Smoky 26.44%
    Spicy 23.55%
    Caramellic 23.22%
    Vanilla 22.81%
    Medicinal 22.68%
    Dry 21.63%
    Savory 21.36%

     

    Flavor
    Bitter 78.25%
    Phenolic 25.2%
    Mild 24.75%
    Eugenol 21.61%
    Sweet 21.55%
    Odorless 21.27%
    Curry 21.26%
    Flat 21.08%
    Almond shell 20.82%
    Heliotropin 20.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.12 (weak base)

    Molecular weight
    192.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    433°C

    Flash point

    • 180.63 ˚C est.

  • Synonyms

    • 4-Methylesculetin
    • 529-84-0
    • 6,7-DIHYDROXY-4-METHYLCOUMARIN
    • 4-Methylaesculetin
    • 4-Methylesculetol
    • 4-Methyl-6,7-dihydroxycoumarin
    • 6,7-dihydroxy-4-methylchromen-2-one
    • 6,7-Dihydroxy-4-methyl-2H-benzopyran-2-one
    • 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one
    • 2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-
    • NSC-688807
    • NSC-11828
    • 132H8N0A91
    • DTXSID6060187
    • CHEBI:145256
    • RefChem:538675
    • DHMC-6,7
    • DTXCID3041322
    • 208-470-0
    • 6,7-Dihydroxy-4-methyl-2H-chromen-2-one
    • MFCD00006859
    • Coumarin, 6,7-dihydroxy-4-methyl-
    • NSC 11828
    • NSC 688807
    • 6,7-Dihydroxy-4-methyl-chromen-2-one
    • CHEMBL313244
    • NSC11828
    • NSC688807
    • SR-01000389898
    • EINECS 208-470-0
    • BRN 0162550
    • METHYLESCULETIN, 4-
    • AI3-18220
    • UNII-132H8N0A91
    • 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one; 6,7-Dihydroxy-4-methylcoumarin; 4-Methylaesculetin; Methylesculetin
    • Spectrum_001029
    • SpecPlus_000495
    • Spectrum2_000617
    • Spectrum3_000592
    • Spectrum4_001864
    • Spectrum5_000428
    • Oprea1_739367
    • BSPBio_002064
    • KBioGR_002330
    • KBioSS_001509
    • 5-18-03-00231 (Beilstein Handbook Reference)
    • DivK1c_006591
    • SCHEMBL409482
    • SPECTRUM1500729
    • SPBio_000554
    • orb1297682
    • SCHEMBL29361762
    • 4-methy1-6,7-dihydroxycoumarin
    • KBio1_001535
    • KBio2_001509
    • KBio2_004077
    • KBio2_006645
    • KBio3_001564
    • ALBB-015650
    • BB_NC-00493
    • HY-N4288
    • BBL027618
    • BDBM50078820
    • CCG-38534
    • EBC-47203
    • s4966
    • SBB057778
    • STL372185
    • AKOS003241110
    • FM44824
    • GS-5460
    • SDCCGMLS-0066617.P001
    • NCGC00095628-01
    • NCGC00095628-02
    • NCGC00178836-01
    • DB-052228
    • CS-0032643
    • EU-0066858
    • M0766
    • NS00014763
    • ST45024832
    • EN300-302703
    • H10564
    • SR-01000389898-1
    • SR-01000389898-2
    • Q27251461
    • Z57109126
    • F1011-0383
    • InChI=1/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H
    • 529-84-0

  • Applications

    4-Methylesculetin (CAS 529-84-0) is used primarily as an intermediate in the synthesis of other coumarin-derived compounds, supporting pharmaceutical and agrochemical scaffolds; it is also employed as a research reagent in medicinal chemistry and drug discovery to explore structure-activity relationships. In formulation, it may function as an antioxidant or functional precursor in cosmetic/personal care products, while in materials chemistry it can serve as a starting point for deriving coumarin-based units for coatings or polymers. These applications are typically pursued in a research, development, and pilot-scale context and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 43.78
    methanol 68.57
    isopropanol 35.85
    water 0.47
    ethyl acetate 17.79
    n-propanol 32.72
    acetone 98.48
    n-butanol 29.27
    acetonitrile 24.2
    DMF 367.53
    toluene 2.3
    isobutanol 22.67
    1,4-dioxane 42.78
    methyl acetate 29.45
    THF 202.21
    2-butanone 58.6
    n-pentanol 20.38
    sec-butanol 23.36
    n-hexane 0.14
    ethylene glycol 19.05
    NMP 111.27
    cyclohexane 0.1
    DMSO 481.81
    n-butyl acetate 18.13
    n-octanol 12.91
    chloroform 0.3
    n-propyl acetate 16.57
    acetic acid 19.67
    dichloromethane 2.23
    cyclohexanone 41.18
    propylene glycol 9.13
    isopropyl acetate 12.36
    DMAc 174.74
    2-ethoxyethanol 71.74
    isopentanol 30.76
    n-heptane 0.7
    ethyl formate 19.99
    1,2-dichloroethane 6.38
    n-hexanol 21.73
    2-methoxyethanol 154.08
    isobutyl acetate 5.7
    tetrachloromethane 0.3
    n-pentyl acetate 15.5
    transcutol 57.41
    n-heptanol 15.54
    ethylbenzene 2.45
    MIBK 20.04
    2-propoxyethanol 66.77
    tert-butanol 55.78
    MTBE 15.66
    2-butoxyethanol 35.84
    propionic acid 13.01
    o-xylene 3.34
    formic acid 23.73
    diethyl ether 11.64
    m-xylene 3.38
    p-xylene 3.46
    chlorobenzene 1.99
    dimethyl carbonate 15.76
    n-octane 0.39
    formamide 87.11
    cyclopentanone 101.77
    2-pentanone 41.03
    anisole 13.25
    cyclopentyl methyl ether 27.26
    gamma-butyrolactone 95.07
    1-methoxy-2-propanol 80.68
    pyridine 21.72
    3-pentanone 19.36
    furfural 54.67
    n-dodecane 0.49
    diethylene glycol 63.55
    diisopropyl ether 3.02
    tert-amyl alcohol 33.9
    acetylacetone 41.37
    n-hexadecane 0.56
    acetophenone 17.94
    methyl propionate 23.34
    isopentyl acetate 16.42
    trichloroethylene 5.0
    n-nonanol 12.73
    cyclohexanol 12.79
    benzyl alcohol 15.33
    2-ethylhexanol 12.35
    isooctanol 12.0
    dipropyl ether 12.47
    1,2-dichlorobenzene 2.82
    ethyl lactate 13.79
    propylene carbonate 23.43
    n-methylformamide 115.55
    2-pentanol 15.18
    n-pentane 0.14
    1-propoxy-2-propanol 37.6
    1-methoxy-2-propyl acetate 27.27
    2-(2-methoxypropoxy) propanol 30.41
    mesitylene 2.21
    ε-caprolactone 33.55
    p-cymene 4.6
    epichlorohydrin 101.89
    1,1,1-trichloroethane 1.9
    2-aminoethanol 27.39
    morpholine-4-carbaldehyde 97.06
    sulfolane 129.74
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 57.34
    n-hexyl acetate 18.06
    isooctane 0.22
    2-(2-butoxyethoxy)ethanol 41.72
    sec-butyl acetate 8.14
    tert-butyl acetate 17.65
    decalin 0.29
    glycerin 27.09
    diglyme 77.8
    acrylic acid 12.21
    isopropyl myristate 8.19
    n-butyric acid 17.78
    acetyl acetate 7.75
    di(2-ethylhexyl) phthalate 9.07
    ethyl propionate 14.24
    nitromethane 77.09
    1,2-diethoxyethane 22.07
    benzonitrile 12.87
    trioctyl phosphate 8.8
    1-bromopropane 2.4
    gamma-valerolactone 103.05
    n-decanol 10.09
    triethyl phosphate 10.03
    4-methyl-2-pentanol 9.65
    propionitrile 18.04
    vinylene carbonate 17.25
    1,1,2-trichlorotrifluoroethane 31.97
    DMS 12.5
    cumene 2.47
    2-octanol 10.37
    2-hexanone 25.33
    octyl acetate 11.63
    limonene 6.17
    1,2-dimethoxyethane 119.06
    ethyl orthosilicate 9.05
    tributyl phosphate 8.68
    diacetone alcohol 47.45
    N,N-dimethylaniline 12.35
    acrylonitrile 29.58
    aniline 8.0
    1,3-propanediol 55.96
    bromobenzene 1.25
    dibromomethane 0.92
    1,1,2,2-tetrachloroethane 4.1
    2-methyl-cyclohexyl acetate 13.19
    tetrabutyl urea 16.39
    diisobutyl methanol 8.1
    2-phenylethanol 18.36
    styrene 1.91
    dioctyl adipate 11.6
    dimethyl sulfate 37.12
    ethyl butyrate 14.38
    methyl lactate 20.69
    butyl lactate 13.57
    diethyl carbonate 9.55
    propanediol butyl ether 23.32
    triethyl orthoformate 11.42
    p-tert-butyltoluene 4.38
    methyl 4-tert-butylbenzoate 22.53
    morpholine 66.95
    tert-butylamine 14.6
    n-dodecanol 7.49
    dimethoxymethane 112.95
    ethylene carbonate 14.67
    cyrene 33.84
    2-ethoxyethyl acetate 21.33
    2-ethylhexyl acetate 10.95
    1,2,4-trichlorobenzene 4.28
    4-methylpyridine 24.08
    dibutyl ether 9.47
    2,6-dimethyl-4-heptanol 8.1
    DEF 51.68
    dimethyl isosorbide 52.3
    tetrachloroethylene 2.81
    eugenol 23.01
    triacetin 14.49
    span 80 18.51
    1,4-butanediol 18.48
    1,1-dichloroethane 1.95
    2-methyl-1-pentanol 17.93
    methyl formate 72.24
    2-methyl-1-butanol 24.14
    n-decane 0.77
    butyronitrile 18.46
    3,7-dimethyl-1-octanol 11.31
    1-chlorooctane 3.75
    1-chlorotetradecane 1.72
    n-nonane 0.58
    undecane 0.62
    tert-butylcyclohexane 0.34
    cyclooctane 0.09
    cyclopentanol 23.59
    tetrahydropyran 21.09
    tert-amyl methyl ether 14.07
    2,5,8-trioxanonane 52.97
    1-hexene 1.19
    2-isopropoxyethanol 37.79
    2,2,2-trifluoroethanol 10.78
    methyl butyrate 22.1

    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