Esculetin

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  • Identifiers

    CAS number
    305-01-1

    Molecular formula
    C9H6O4

    SMILES
    C1=CC(=O)OC2=CC(=C(C=C21)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 53.3%
    Phenolic 52.37%
    Burnt 43.79%
    Caramellic 27.51%
    Vanilla 25.12%
    Balsamic 23.59%
    Smoky 21.87%
    Medicinal 21.32%
    Savory 20.52%
    Creamy 20.48%

     

    Flavor
    Bitter 78.32%
    Sweet 34.96%
    Almond 24.65%
    Mild 23.93%
    Creamy 22.02%
    Tonka 21.23%
    Fragrant 21.11%
    Phenolic 20.97%
    Curry 20.88%
    Almond shell 20.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.99 (neutral)

    Molecular weight
    178.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    408°C

    Melting point expt.

    • 270 °C

    Flash point

    • 181.37 ˚C est.

  • Synonyms

    • Esculetin
    • 305-01-1
    • 6,7-DIHYDROXYCOUMARIN
    • Aesculetin
    • 6,7-Dihydroxy-2H-chromen-2-one
    • Cichorigenin
    • Cichoriin aglucon
    • Esculin aglucon
    • Esculin aglycon
    • 6,7-dihydroxychromen-2-one
    • Cichoriin aglycon
    • 6,7-Dihydroxy-2H-1-benzopyran-2-one
    • SM2XD6V944
    • DTXSID3075383
    • NSC-26428
    • CHEBI:490095
    • RefChem:137861
    • DTXCID5038206
    • 206-161-5
    • Esculetol
    • 2H-1-Benzopyran-2-one, 6,7-dihydroxy-
    • Esculatin
    • Asculetine
    • 6,7-Dihydroxy-2-benzopyrone
    • C9H6O4
    • 91753-33-2
    • MFCD00006874
    • 2,6-Dihydroxy-7H-chromen-7-one
    • Coumarin, 6,7-dihydroxy-
    • NSC 26428
    • 6,7-bis(oxidanyl)chromen-2-one
    • NSC26428
    • MLS000069479
    • CHEMBL244743
    • 6,7-dihydroxy-1-benzopyran-2-one
    • Coumarin, 6,7-dihydroxy- Esculetin
    • Esculetin [Matrix for MALDI-TOF/MS]
    • SMR000059055
    • 6,7-Dihydroxycoumarin (Esculetin)
    • CCRIS 7065
    • 6,7-Dihydroxycounmarin
    • EINECS 206-161-5
    • BRN 0152788
    • eculetin
    • UNII-SM2XD6V944
    • 6,7-Dihydroxy-2-chromenone
    • Cichorigenin;
    • Aesculetin;
    • Esculetin;
    • Esculetin CRS
    • HFC
    • 6,7-hydroxycoumarin
    • Esculetin (Standard)
    • Cichorigenin|Aesculetin
    • Spectrum_001166
    • Aesculetin (cichorigenin
    • 6,7-dihydroxy-coumarin
    • SpecPlus_000334
    • 6,7-Dihydroxycoumarin;
    • ESCULETIN [MI]
    • Prestwick0_000940
    • Prestwick1_000940
    • Prestwick2_000940
    • Prestwick3_000940
    • Spectrum2_000586
    • Spectrum3_000752
    • Spectrum4_001886
    • Spectrum5_000512
    • bmse000986
    • Oprea1_719746
    • SCHEMBL24641
    • BSPBio_000880
    • BSPBio_002364
    • KBioGR_002416
    • KBioSS_001646
    • 5-18-03-00202 (Beilstein Handbook Reference)
    • 6,7-Dihydroxycoumarin, 8CI
    • DivK1c_006430
    • Esculetin, analytical standard
    • SPECTRUM1500899
    • SPBio_000432
    • SPBio_003049
    • 6,7-Dihydroxycoumarin, 98%
    • BPBio1_000968
    • GTPL5180
    • orb1305008
    • SCHEMBL29569228
    • BDBM34571
    • cid_5281416
    • HY-N0284R
    • KBio1_001374
    • KBio2_001646
    • KBio2_004214
    • KBio2_006782
    • KBio3_001584
    • DTXSID801293090
    • HMS1570L22
    • HMS1921M14
    • HMS2097L22
    • HMS2233G24
    • HMS3373K09
    • HMS5083A20
    • KUC108669N
    • ALBB-023362
    • BB_NC-03268
    • EX-A6796
    • HY-N0284
    • Aesculetin (Cichorigenin; Esculetol)
    • BBL037229
    • CCG-38509
    • MSK157072
    • s4711
    • STL560155
    • 6,7-Dihydroxy-2H-chromen-2-one #
    • AKOS000276955
    • EBC-436057
    • FE30654
    • SDCCGMLS-0066669.P001
    • 2,6-Dihydroxy-7H-1-benzopyran-7-one
    • SMP2_000093
    • NCGC00016425-01
    • NCGC00016425-02
    • NCGC00016425-03
    • NCGC00016425-04
    • NCGC00016425-05
    • NCGC00016425-06
    • NCGC00094873-01
    • 305-01-1

  • Applications

    Esculetin (CAS 305-01-1) is a 6,7-dihydroxycoumarin frequently used as an intermediate in organic synthesis to prepare other coumarin derivatives and related bioactive compounds in pharmaceutical and specialty-chemical industries. It is also investigated as an antioxidant and potential bioactive additive for cosmetics and personal care formulations. In fragrance and perfumery, esculetin-related structures can serve as fragrance precursors or contribute to aroma chemistry. The compound is commonly employed as a research reagent in academic and industrial laboratories to study structure–activity relationships and develop new synthetic routes. Additionally, it can act as a building block in polymer and materials chemistry, where functionalized coumarin fragments are valued for their reactivity.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 270.21
    methanol 496.55
    isopropanol 167.93
    water 11.72
    ethyl acetate 37.11
    n-propanol 130.58
    acetone 252.84
    n-butanol 87.22
    acetonitrile 48.07
    DMF 460.14
    toluene 2.98
    isobutanol 76.9
    1,4-dioxane 90.69
    methyl acetate 73.13
    THF 305.27
    2-butanone 143.78
    n-pentanol 53.92
    sec-butanol 118.93
    n-hexane 0.24
    ethylene glycol 96.74
    NMP 156.27
    cyclohexane 0.25
    DMSO 801.9
    n-butyl acetate 27.28
    n-octanol 19.01
    chloroform 0.1
    n-propyl acetate 25.06
    acetic acid 41.77
    dichloromethane 0.79
    cyclohexanone 44.23
    propylene glycol 41.21
    isopropyl acetate 25.98
    DMAc 381.7
    2-ethoxyethanol 228.88
    isopentanol 103.99
    n-heptane 1.17
    ethyl formate 30.1
    1,2-dichloroethane 3.75
    n-hexanol 38.88
    2-methoxyethanol 458.36
    isobutyl acetate 5.2
    tetrachloromethane 0.29
    n-pentyl acetate 19.91
    transcutol 159.01
    n-heptanol 23.07
    ethylbenzene 3.17
    MIBK 38.52
    2-propoxyethanol 117.55
    tert-butanol 184.78
    MTBE 60.55
    2-butoxyethanol 60.12
    propionic acid 34.9
    o-xylene 5.41
    formic acid 76.91
    diethyl ether 46.68
    m-xylene 3.64
    p-xylene 3.32
    chlorobenzene 1.0
    dimethyl carbonate 24.54
    n-octane 0.49
    formamide 332.62
    cyclopentanone 105.48
    2-pentanone 78.82
    anisole 22.4
    cyclopentyl methyl ether 46.17
    gamma-butyrolactone 101.7
    1-methoxy-2-propanol 205.78
    pyridine 29.76
    3-pentanone 39.57
    furfural 52.75
    n-dodecane 0.5
    diethylene glycol 127.9
    diisopropyl ether 9.56
    tert-amyl alcohol 140.35
    acetylacetone 57.36
    n-hexadecane 0.56
    acetophenone 23.87
    methyl propionate 48.22
    isopentyl acetate 21.28
    trichloroethylene 2.21
    n-nonanol 18.14
    cyclohexanol 31.33
    benzyl alcohol 22.82
    2-ethylhexanol 19.12
    isooctanol 16.8
    dipropyl ether 21.82
    1,2-dichlorobenzene 1.53
    ethyl lactate 20.8
    propylene carbonate 21.35
    n-methylformamide 228.5
    2-pentanol 60.15
    n-pentane 0.41
    1-propoxy-2-propanol 70.17
    1-methoxy-2-propyl acetate 40.78
    2-(2-methoxypropoxy) propanol 52.51
    mesitylene 2.69
    ε-caprolactone 45.23
    p-cymene 5.58
    epichlorohydrin 106.44
    1,1,1-trichloroethane 1.23
    2-aminoethanol 121.24
    morpholine-4-carbaldehyde 138.4
    sulfolane 131.61
    2,2,4-trimethylpentane 0.65
    2-methyltetrahydrofuran 123.8
    n-hexyl acetate 24.33
    isooctane 0.39
    2-(2-butoxyethoxy)ethanol 68.2
    sec-butyl acetate 13.78
    tert-butyl acetate 33.49
    decalin 0.41
    glycerin 79.88
    diglyme 149.48
    acrylic acid 25.39
    isopropyl myristate 10.12
    n-butyric acid 33.14
    acetyl acetate 12.62
    di(2-ethylhexyl) phthalate 9.61
    ethyl propionate 25.11
    nitromethane 137.28
    1,2-diethoxyethane 44.0
    benzonitrile 9.75
    trioctyl phosphate 8.76
    1-bromopropane 2.21
    gamma-valerolactone 106.31
    n-decanol 14.03
    triethyl phosphate 12.62
    4-methyl-2-pentanol 28.31
    propionitrile 27.69
    vinylene carbonate 12.14
    1,1,2-trichlorotrifluoroethane 38.91
    DMS 16.54
    cumene 2.97
    2-octanol 15.03
    2-hexanone 36.73
    octyl acetate 14.57
    limonene 7.54
    1,2-dimethoxyethane 226.82
    ethyl orthosilicate 11.42
    tributyl phosphate 9.06
    diacetone alcohol 89.45
    N,N-dimethylaniline 18.37
    acrylonitrile 36.59
    aniline 13.59
    1,3-propanediol 189.18
    bromobenzene 0.56
    dibromomethane 0.41
    1,1,2,2-tetrachloroethane 2.54
    2-methyl-cyclohexyl acetate 13.92
    tetrabutyl urea 18.13
    diisobutyl methanol 12.5
    2-phenylethanol 23.05
    styrene 2.62
    dioctyl adipate 14.05
    dimethyl sulfate 49.86
    ethyl butyrate 20.96
    methyl lactate 37.6
    butyl lactate 18.58
    diethyl carbonate 12.8
    propanediol butyl ether 40.3
    triethyl orthoformate 15.15
    p-tert-butyltoluene 5.01
    methyl 4-tert-butylbenzoate 28.63
    morpholine 161.27
    tert-butylamine 45.53
    n-dodecanol 9.82
    dimethoxymethane 190.36
    ethylene carbonate 11.89
    cyrene 43.0
    2-ethoxyethyl acetate 31.09
    2-ethylhexyl acetate 14.68
    1,2,4-trichlorobenzene 2.46
    4-methylpyridine 28.71
    dibutyl ether 15.99
    2,6-dimethyl-4-heptanol 12.5
    DEF 103.97
    dimethyl isosorbide 67.41
    tetrachloroethylene 2.37
    eugenol 28.25
    triacetin 19.59
    span 80 24.67
    1,4-butanediol 63.59
    1,1-dichloroethane 1.27
    2-methyl-1-pentanol 46.58
    methyl formate 106.69
    2-methyl-1-butanol 85.86
    n-decane 0.89
    butyronitrile 24.85
    3,7-dimethyl-1-octanol 17.5
    1-chlorooctane 3.87
    1-chlorotetradecane 1.53
    n-nonane 0.75
    undecane 0.66
    tert-butylcyclohexane 0.46
    cyclooctane 0.22
    cyclopentanol 51.02
    tetrahydropyran 49.05
    tert-amyl methyl ether 54.69
    2,5,8-trioxanonane 91.19
    1-hexene 1.89
    2-isopropoxyethanol 100.09
    2,2,2-trifluoroethanol 22.98
    methyl butyrate 32.83

    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