Emodin 1-O-beta-D-glucoside

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  • Identifiers

    CAS number
    38840-23-2

    Molecular formula
    C21H20O10

    SMILES
    CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 75.79%
    Phenolic 28.04%
    Vanilla 26.51%
    Sweet 22.24%
    Milky 21.32%
    Spicy 20.63%
    Bitter 20.12%
    Savory 19.65%
    Burnt 18.2%
    Balsamic 18.16%

     

    Flavor
    Bitter 91.16%
    Bland 29.99%
    Odorless 29.91%
    Sweet-like 23.15%
    Cedarleaf 20.16%
    Lovage 19.22%
    Parsley 19.14%
    Nitrile 18.74%
    Ripe apricot 18.16%
    Red fruit 18.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.27 (neutral)

    Molecular weight
    432.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3021°C

    Flash point

    • 318.32 ˚C est.

  • Synonyms

    • 38840-23-2
    • Emodin 1-O-beta-D-glucoside
    • Emodin-1-O-glucoside
    • 513F53H6BU
    • UNII-513F53H6BU
    • EMODIN-1-GLUCOSIDE
    • DTXSID201020031
    • EMODIN 1-.BETA.-GLUCOSIDE
    • EMODIN 1-O-.BETA.-D-GLUCOSIDE
    • 1-O-.BETA.-D-GLUCOPYRANOSYLEMODIN
    • EMODIN 1-.BETA.-D-GLUCOPYRANOSIDE
    • EMODIN 1-O-.BETA.-D-GLUCOPYRANOSIDE
    • 9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-6,8-dihydroxy-3-methyl-
    • 9,10-ANTHRACENEDIONE, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-6,8-DIHYDROXY-3-METHYL-
    • 1-O-BETA-D-GLUCOPYRANOSYLEMODIN
    • RefChem:136708
    • EMODIN 1-BETA-GLUCOSIDE
    • DTXCID301477881
    • EMODIN 1-BETA-D-GLUCOPYRANOSIDE
    • EMODIN 1-O-BETA-D-GLUCOPYRANOSIDE
    • Emodin-1-O-|A-D-glucopyranoside
    • Emodin-1-Beta-D-Glucoside
    • Emodin-1-O-beta-D-glucopyranoside
    • EMODIN 1-GLUCOSIDE
    • Emodin-1-O-beta-D-glucoside
    • 1,3-dihydroxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
    • Emodin 1-Beta-D-Glucoside
    • emodin 1-O-|A-D-glucopyranoside
    • modin 1-glucoside
    • 1,3-Dihydroxy-6-methyl-8-(((2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione
    • emodin-1-O-glucose
    • emodin 1-O-glucoside
    • Emodin 1-b-D-Glucoside
    • CHEMBL457945
    • orb1304703
    • SCHEMBL31369154
    • Emodin-1-O-??-D-glucopyranoside
    • HY-N2394
    • AKOS030573570
    • EBC-617492
    • ME33278
    • 1,3-Dihydroxy-6-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione
    • 1,3-dihydroxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
    • AC-34144
    • DA-52877
    • MS-27708
    • CS-0022596
    • F17665
    • Q27260855
    • 6,8-Dihydroxy-3-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside
    • 1,3-dihydroxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione
    • Emodin-1-O-glucoside; 1,3-dihydroxy-6-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione
    • 38840-23-2

  • Applications

    Emodin 1-O-beta-D-glucoside (CAS 38840-23-2) is a glycosylated anthraquinone that is primarily evaluated as a chemical intermediate and research scaffold in pharmaceutical contexts, potentially serving as a source for anthraquinone derivatives and modified scaffolds for structure-activity studies. It is also regarded as a colorant precursor for dyes and pigments used in coatings and inks, with potential utility in cosmetics and personal care as a colorant precursor or bioactive-scaffold source. In industrial manufacturing, it may function as an intermediate for synthesizing derivatives used in polymers, plastics, or light-stabilizing additives after appropriate transformations. In agriculture, this compound has been studied for antimicrobial and antifungal activity, informing potential bio-based leads for crop protection. Any practical applications would, of course, be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.01
    methanol 11.46
    isopropanol 5.15
    water 0.36
    ethyl acetate 2.18
    n-propanol 7.45
    acetone 13.87
    n-butanol 2.48
    acetonitrile 3.79
    DMF 77.59
    toluene 0.33
    isobutanol 1.93
    1,4-dioxane 9.68
    methyl acetate 4.04
    THF 21.52
    2-butanone 7.15
    n-pentanol 1.72
    sec-butanol 2.55
    n-hexane 0.04
    ethylene glycol 28.14
    NMP 57.53
    cyclohexane 0.09
    DMSO 143.17
    n-butyl acetate 0.85
    n-octanol 1.18
    chloroform 0.32
    n-propyl acetate 1.3
    acetic acid 44.71
    dichloromethane 0.36
    cyclohexanone 6.84
    propylene glycol 25.5
    isopropyl acetate 1.13
    DMAc 86.7
    2-ethoxyethanol 28.05
    isopentanol 1.18
    n-heptane 0.08
    ethyl formate 2.84
    1,2-dichloroethane 0.64
    n-hexanol 1.01
    2-methoxyethanol 69.95
    isobutyl acetate 0.45
    tetrachloromethane 0.09
    n-pentyl acetate 1.17
    transcutol 23.05
    n-heptanol 1.53
    ethylbenzene 0.19
    MIBK 1.16
    2-propoxyethanol 17.82
    tert-butanol 2.85
    MTBE 0.64
    2-butoxyethanol 9.26
    propionic acid 9.3
    o-xylene 0.25
    formic acid 62.82
    diethyl ether 1.71
    m-xylene 0.22
    p-xylene 0.2
    chlorobenzene 0.15
    dimethyl carbonate 6.62
    n-octane 0.07
    formamide 70.95
    cyclopentanone 14.99
    2-pentanone 3.29
    anisole 0.83
    cyclopentyl methyl ether 2.51
    gamma-butyrolactone 20.09
    1-methoxy-2-propanol 34.85
    pyridine 5.7
    3-pentanone 2.41
    furfural 11.62
    n-dodecane 0.05
    diethylene glycol 34.6
    diisopropyl ether 0.22
    tert-amyl alcohol 1.58
    acetylacetone 7.0
    n-hexadecane 0.06
    acetophenone 1.56
    methyl propionate 5.05
    isopentyl acetate 0.66
    trichloroethylene 0.99
    n-nonanol 1.29
    cyclohexanol 1.59
    benzyl alcohol 2.08
    2-ethylhexanol 0.5
    isooctanol 0.9
    dipropyl ether 1.42
    1,2-dichlorobenzene 0.14
    ethyl lactate 4.27
    propylene carbonate 3.8
    n-methylformamide 34.66
    2-pentanol 1.02
    n-pentane 0.05
    1-propoxy-2-propanol 8.4
    1-methoxy-2-propyl acetate 3.74
    2-(2-methoxypropoxy) propanol 7.63
    mesitylene 0.14
    ε-caprolactone 5.99
    p-cymene 0.16
    epichlorohydrin 10.27
    1,1,1-trichloroethane 0.16
    2-aminoethanol 27.88
    morpholine-4-carbaldehyde 47.91
    sulfolane 41.95
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.17
    n-hexyl acetate 1.3
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 11.59
    sec-butyl acetate 0.51
    tert-butyl acetate 1.21
    decalin 0.03
    glycerin 65.93
    diglyme 18.17
    acrylic acid 14.12
    isopropyl myristate 0.57
    n-butyric acid 4.86
    acetyl acetate 1.52
    di(2-ethylhexyl) phthalate 1.02
    ethyl propionate 1.3
    nitromethane 52.35
    1,2-diethoxyethane 2.88
    benzonitrile 0.93
    trioctyl phosphate 0.94
    1-bromopropane 0.31
    gamma-valerolactone 36.74
    n-decanol 0.97
    triethyl phosphate 0.9
    4-methyl-2-pentanol 0.48
    propionitrile 2.38
    vinylene carbonate 3.65
    1,1,2-trichlorotrifluoroethane 21.24
    DMS 2.22
    cumene 0.11
    2-octanol 0.72
    2-hexanone 1.59
    octyl acetate 1.05
    limonene 0.25
    1,2-dimethoxyethane 18.03
    ethyl orthosilicate 0.78
    tributyl phosphate 0.84
    diacetone alcohol 6.91
    N,N-dimethylaniline 0.85
    acrylonitrile 4.92
    aniline 1.34
    1,3-propanediol 22.28
    bromobenzene 0.09
    dibromomethane 0.23
    1,1,2,2-tetrachloroethane 1.07
    2-methyl-cyclohexyl acetate 0.94
    tetrabutyl urea 2.12
    diisobutyl methanol 0.31
    2-phenylethanol 1.56
    styrene 0.19
    dioctyl adipate 1.33
    dimethyl sulfate 13.53
    ethyl butyrate 1.02
    methyl lactate 15.48
    butyl lactate 2.97
    diethyl carbonate 0.75
    propanediol butyl ether 9.33
    triethyl orthoformate 1.31
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 2.69
    morpholine 19.0
    tert-butylamine 0.6
    n-dodecanol 0.68
    dimethoxymethane 29.16
    ethylene carbonate 2.83
    cyrene 12.4
    2-ethoxyethyl acetate 2.91
    2-ethylhexyl acetate 0.46
    1,2,4-trichlorobenzene 0.29
    4-methylpyridine 2.21
    dibutyl ether 0.77
    2,6-dimethyl-4-heptanol 0.31
    DEF 7.63
    dimethyl isosorbide 10.3
    tetrachloroethylene 0.83
    eugenol 3.95
    triacetin 3.38
    span 80 6.04
    1,4-butanediol 8.02
    1,1-dichloroethane 0.26
    2-methyl-1-pentanol 0.84
    methyl formate 19.57
    2-methyl-1-butanol 1.23
    n-decane 0.1
    butyronitrile 1.26
    3,7-dimethyl-1-octanol 0.6
    1-chlorooctane 0.27
    1-chlorotetradecane 0.12
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.02
    cyclooctane 0.04
    cyclopentanol 4.11
    tetrahydropyran 3.83
    tert-amyl methyl ether 0.74
    2,5,8-trioxanonane 13.82
    1-hexene 0.18
    2-isopropoxyethanol 9.46
    2,2,2-trifluoroethanol 13.69
    methyl butyrate 1.8

    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