Esculin

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  • Identifiers

    CAS number
    531-75-9

    Molecular formula
    C15H16O9

    SMILES
    C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.7%
    Vanilla 31.36%
    Sweet 23.41%
    Milky 23.36%
    Phenolic 22.02%
    Caramellic 21.79%
    Savory 21.66%
    Burnt 21.46%
    Creamy 19.64%
    Bitter 17.22%

     

    Flavor
    Bitter 71.08%
    Odorless 36.83%
    Bland 29.53%
    Sweet-like 27.56%
    Very mild 22.64%
    Sweet 21.75%
    Eugenol 20.07%
    Very slight 20.02%
    Naphthalic 19.89%
    Cedarleaf 19.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    7.12 (neutral)

    Molecular weight
    340.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1958°C

    Melting point expt.

    • 205 °C

    Flash point

    • 278.16 ˚C est.

  • Synonyms

    • Esculin
    • 531-75-9
    • Esculetin 6-O-glucoside
    • 6,7-Dihydroxycoumarin 6-glucoside
    • Esculetin 6-beta-D-glucoside
    • 6,7-Dihydroxycoumarin-6-O-glucoside
    • 7-Hydroxy-6-cumarinyl-glucosid
    • 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin
    • 1Y1L18LQAF
    • CHEBI:4853
    • DTXSID7045318
    • NSC-26665
    • DTXCID5025318
    • 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
    • 7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside
    • 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-
    • 7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one
    • RefChem:35731
    • 208-517-5
    • 686-183-3
    • aesculin
    • Bicolorin
    • Enallachrome
    • Crataegin
    • Escosyl
    • Esculine
    • Vitamin C2
    • (-)-Esculin
    • 7-hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one
    • 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one
    • Esculetin 6-b-D-glucoside
    • 7-Hydroxy-6-glucosyloxy-2H-chromene
    • 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
    • 2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-
    • 6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one
    • 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
    • ESCULOSIDE [JAN]
    • Venoplant
    • C15H16O9
    • MFCD00006879
    • Aesculetin glukosid
    • 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one
    • 7-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy- 6-(hydroxymethyl)-2-tetrahydropyranyl]oxy}-2-chromenone
    • UNII-1Y1L18LQAF
    • Esculina
    • CCRIS 5724
    • SR-01000633930
    • esculetin glukosid
    • Esculin CRS
    • NCGC00016491-01
    • CAS-531-75-9
    • Aesculin (Esculin)
    • EINECS 208-517-5
    • Esculin (Standard)
    • 7-Hydroxy-6-glucosyloxy-2H-chromen
    • Esculin - Anhydrous
    • NSC 26665
    • Spectrum_000361
    • ESCULIN [MI]
    • Spectrum2_000576
    • Spectrum3_000731
    • Spectrum4_001923
    • Spectrum5_000845
    • AESCULINUM [HPUS]
    • SCHEMBL2893
    • ESCULOSIDE [WHO-DD]
    • BSPBio_002282
    • KBioGR_002266
    • KBioSS_000841
    • DivK1c_000956
    • SPECTRUM1500901
    • SPBio_000392
    • CHEMBL482581
    • orb1944124
    • SCHEMBL29350403
    • BCBcMAP01_000202
    • Esculetin 6-.beta.-D-glucoside
    • Esculetin-6-?-D-glucopyranoside
    • HMS502P18
    • HY-N0188R
    • KBio1_000956
    • KBio2_000841
    • KBio2_003409
    • KBio2_005977
    • KBio3_001502
    • NINDS_000956
    • HMS1921M16
    • EX-A6781
    • HY-N0188
    • Tox21_110453
    • BDBM50480261
    • CCG-38501
    • EBC-12127
    • MSK158084
    • MSK158084-100AW
    • s2258
    • AKOS015895151
    • DB13155
    • SDCCGMLS-0066653.P001
    • IDI1_000956
    • SMP1_000008
    • NCGC00094874-04
    • ME163640
    • CS-0007892
    • NS00009922
    • 7-Hydroxycoumarin-6-yl beta-D-Glucopyranoside
    • C09264
    • EN300-116211
    • 6-(.beta.-D-Glucopyranosyloxy)-7-hydroxy-cumarin
    • Esculin Solution in Acetonitrile/Water, 100ug/mL
    • Q376432
    • SR-01000633930-1
    • SR-01000633930-3
    • BRD-K51742987-001-02-3
    • BRD-K51742987-002-02-1
    • Esculin, European Pharmacopoeia (EP) Reference Standard
    • Z1494829512
    • 6-(|_-D-Glucopyranosyloxy)-7-hydroxy-2H-1-benzopyran-2-one
    • 7-Hydroxy-2-oxo-2H-1-benzopyran-6-yl beta-D-glucopyranoside
    • 7OU
    • 531-75-9

  • Applications

    Esculin, CAS 531-75-9, is used primarily as a substrate for beta-glucosidase enzyme assays and as a component of bile esculin medium for differentiating Enterococcus and other group D streptococci in clinical microbiology. It also serves as a chemical starting material or intermediate in the synthesis of hydroxycoumarins and related glycosides, and can be hydrolyzed to esculetin, which is used as a building block in further chemical transformations. In analytical and biochemical research, it is employed as a reference substrate for glycoside hydrolysis studies, and its colorimetric interaction with ferric ions can provide an indicator in certain assays. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.17
    methanol 10.8
    isopropanol 6.9
    water 3.6
    ethyl acetate 0.5
    n-propanol 6.37
    acetone 3.77
    n-butanol 3.79
    acetonitrile 0.79
    DMF 79.44
    toluene 0.16
    isobutanol 1.92
    1,4-dioxane 8.77
    methyl acetate 0.92
    THF 22.59
    2-butanone 2.37
    n-pentanol 1.41
    sec-butanol 4.13
    n-hexane 0.02
    ethylene glycol 53.88
    NMP 47.29
    cyclohexane 0.06
    DMSO 292.79
    n-butyl acetate 0.26
    n-octanol 1.06
    chloroform 0.01
    n-propyl acetate 0.29
    acetic acid 18.29
    dichloromethane 0.02
    cyclohexanone 3.66
    propylene glycol 30.69
    isopropyl acetate 0.42
    DMAc 86.56
    2-ethoxyethanol 37.73
    isopentanol 2.09
    n-heptane 0.13
    ethyl formate 0.8
    1,2-dichloroethane 0.06
    n-hexanol 0.96
    2-methoxyethanol 112.9
    isobutyl acetate 0.1
    tetrachloromethane 0.01
    n-pentyl acetate 0.5
    transcutol 28.72
    n-heptanol 1.54
    ethylbenzene 0.07
    MIBK 0.74
    2-propoxyethanol 13.46
    tert-butanol 5.46
    MTBE 0.82
    2-butoxyethanol 7.81
    propionic acid 3.65
    o-xylene 0.19
    formic acid 72.92
    diethyl ether 0.87
    m-xylene 0.13
    p-xylene 0.09
    chlorobenzene 0.02
    dimethyl carbonate 1.95
    n-octane 0.08
    formamide 102.18
    cyclopentanone 8.21
    2-pentanone 1.59
    anisole 0.39
    cyclopentyl methyl ether 2.54
    gamma-butyrolactone 8.85
    1-methoxy-2-propanol 51.12
    pyridine 2.15
    3-pentanone 1.0
    furfural 6.63
    n-dodecane 0.05
    diethylene glycol 34.77
    diisopropyl ether 0.19
    tert-amyl alcohol 3.7
    acetylacetone 2.81
    n-hexadecane 0.06
    acetophenone 0.7
    methyl propionate 1.46
    isopentyl acetate 0.29
    trichloroethylene 0.05
    n-nonanol 1.23
    cyclohexanol 3.01
    benzyl alcohol 1.18
    2-ethylhexanol 0.49
    isooctanol 0.91
    dipropyl ether 1.2
    1,2-dichlorobenzene 0.02
    ethyl lactate 1.79
    propylene carbonate 1.21
    n-methylformamide 26.15
    2-pentanol 1.84
    n-pentane 0.04
    1-propoxy-2-propanol 7.32
    1-methoxy-2-propyl acetate 1.67
    2-(2-methoxypropoxy) propanol 7.41
    mesitylene 0.1
    ε-caprolactone 3.02
    p-cymene 0.14
    epichlorohydrin 3.4
    1,1,1-trichloroethane 0.01
    2-aminoethanol 46.5
    morpholine-4-carbaldehyde 51.57
    sulfolane 32.75
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.32
    n-hexyl acetate 0.7
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.53
    sec-butyl acetate 0.18
    tert-butyl acetate 0.71
    decalin 0.02
    glycerin 101.08
    diglyme 21.6
    acrylic acid 5.5
    isopropyl myristate 0.39
    n-butyric acid 2.48
    acetyl acetate 0.32
    di(2-ethylhexyl) phthalate 0.59
    ethyl propionate 0.33
    nitromethane 19.72
    1,2-diethoxyethane 2.23
    benzonitrile 0.26
    trioctyl phosphate 0.59
    1-bromopropane 0.04
    gamma-valerolactone 28.82
    n-decanol 0.94
    triethyl phosphate 0.48
    4-methyl-2-pentanol 0.62
    propionitrile 0.51
    vinylene carbonate 0.86
    1,1,2-trichlorotrifluoroethane 9.12
    DMS 0.64
    cumene 0.06
    2-octanol 0.81
    2-hexanone 0.58
    octyl acetate 0.66
    limonene 0.23
    1,2-dimethoxyethane 19.14
    ethyl orthosilicate 0.48
    tributyl phosphate 0.47
    diacetone alcohol 6.85
    N,N-dimethylaniline 0.52
    acrylonitrile 1.01
    aniline 0.88
    1,3-propanediol 48.09
    bromobenzene 0.01
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.09
    2-methyl-cyclohexyl acetate 0.45
    tetrabutyl urea 1.63
    diisobutyl methanol 0.44
    2-phenylethanol 0.82
    styrene 0.06
    dioctyl adipate 0.85
    dimethyl sulfate 5.91
    ethyl butyrate 0.39
    methyl lactate 9.09
    butyl lactate 1.6
    diethyl carbonate 0.27
    propanediol butyl ether 8.83
    triethyl orthoformate 0.76
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 2.16
    morpholine 23.17
    tert-butylamine 0.93
    n-dodecanol 0.68
    dimethoxymethane 21.27
    ethylene carbonate 0.73
    cyrene 9.86
    2-ethoxyethyl acetate 1.26
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.9
    dibutyl ether 0.72
    2,6-dimethyl-4-heptanol 0.44
    DEF 6.04
    dimethyl isosorbide 7.72
    tetrachloroethylene 0.09
    eugenol 2.67
    triacetin 1.66
    span 80 5.36
    1,4-butanediol 13.86
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.79
    methyl formate 10.21
    2-methyl-1-butanol 1.98
    n-decane 0.1
    butyronitrile 0.45
    3,7-dimethyl-1-octanol 0.6
    1-chlorooctane 0.18
    1-chlorotetradecane 0.09
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.01
    cyclooctane 0.04
    cyclopentanol 5.79
    tetrahydropyran 3.36
    tert-amyl methyl ether 1.06
    2,5,8-trioxanonane 17.62
    1-hexene 0.06
    2-isopropoxyethanol 9.56
    2,2,2-trifluoroethanol 6.77
    methyl butyrate 0.55

    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