Clicoemodin

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  • Identifiers

    CAS number
    34298-85-6

    Molecular formula
    C21H20O10

    SMILES
    CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 74.75%
    Phenolic 28.0%
    Vanilla 26.74%
    Sweet 23.56%
    Milky 21.14%
    Spicy 20.91%
    Bitter 20.33%
    Savory 19.26%
    Balsamic 18.72%
    Burnt 18.1%

     

    Flavor
    Bitter 90.9%
    Odorless 30.13%
    Bland 29.97%
    Sweet-like 23.29%
    Cedarleaf 20.2%
    Lovage 19.25%
    Parsley 19.13%
    Nitrile 18.77%
    Ripe apricot 18.18%
    Red fruit 18.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.32 (neutral)

    Molecular weight
    432.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2851°C

    Flash point

    • 316.99 ˚C est.

  • Synonyms

    • Clicoemodin
    • 1,8-dihydroxy-3-methyl-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
    • 1,8-dihydroxy-3-methyl-6-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyanthracene-9,10-dione
    • RefChem:1082019
    • 34298-85-6
    • AC1LCSMQ
    • Emodin 6-O-beta-D-glucoside
    • Emodin 6-O-beta-glucoside
    • DTXSID60348379
    • DA-73090
    • E80572
    • Glucopyranoside, 4,5-dihydroxy-7-methyl-2-anthraquinonyl, beta-D-
    • 4,5-Dihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-yl alpha-D-galactopyranoside
    • 34298-85-6

  • Applications

    Clicoemodin (CAS 34298-85-6) is primarily used as a synthetic intermediate in pharmaceutical research and the preparation of specialty chemicals. In the dye and pigment sector, it serves as a precursor to anthraquinone-based colorants used in coatings, inks, and textiles. It may be evaluated as a colorant or ingredient in cosmetic formulations, depending on regulatory status and formulation constraints. In materials science, the compound can function as a chromophore or building block for specialty polymers and functional materials under development. Additional applications may be pursued in research settings as a starting point for the synthesis of derivatives and new compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.8
    methanol 5.26
    isopropanol 2.09
    water 0.22
    ethyl acetate 1.21
    n-propanol 3.27
    acetone 7.84
    n-butanol 1.26
    acetonitrile 1.87
    DMF 49.25
    toluene 0.25
    isobutanol 0.9
    1,4-dioxane 7.58
    methyl acetate 2.11
    THF 15.91
    2-butanone 3.87
    n-pentanol 0.97
    sec-butanol 1.16
    n-hexane 0.03
    ethylene glycol 15.78
    NMP 38.6
    cyclohexane 0.05
    DMSO 108.36
    n-butyl acetate 0.44
    n-octanol 0.88
    chloroform 0.15
    n-propyl acetate 0.69
    acetic acid 19.96
    dichloromethane 0.19
    cyclohexanone 4.24
    propylene glycol 12.76
    isopropyl acetate 0.62
    DMAc 55.82
    2-ethoxyethanol 18.54
    isopentanol 0.62
    n-heptane 0.06
    ethyl formate 1.55
    1,2-dichloroethane 0.33
    n-hexanol 0.53
    2-methoxyethanol 42.77
    isobutyl acetate 0.25
    tetrachloromethane 0.05
    n-pentyl acetate 0.78
    transcutol 14.12
    n-heptanol 1.05
    ethylbenzene 0.14
    MIBK 0.71
    2-propoxyethanol 11.72
    tert-butanol 1.26
    MTBE 0.34
    2-butoxyethanol 6.5
    propionic acid 4.57
    o-xylene 0.19
    formic acid 34.03
    diethyl ether 1.01
    m-xylene 0.16
    p-xylene 0.15
    chlorobenzene 0.09
    dimethyl carbonate 3.55
    n-octane 0.05
    formamide 40.8
    cyclopentanone 9.52
    2-pentanone 1.97
    anisole 0.57
    cyclopentyl methyl ether 1.72
    gamma-butyrolactone 11.92
    1-methoxy-2-propanol 19.63
    pyridine 3.97
    3-pentanone 1.48
    furfural 8.31
    n-dodecane 0.04
    diethylene glycol 21.99
    diisopropyl ether 0.13
    tert-amyl alcohol 0.74
    acetylacetone 4.45
    n-hexadecane 0.04
    acetophenone 1.04
    methyl propionate 2.82
    isopentyl acetate 0.35
    trichloroethylene 0.51
    n-nonanol 0.96
    cyclohexanol 0.89
    benzyl alcohol 1.37
    2-ethylhexanol 0.3
    isooctanol 0.59
    dipropyl ether 0.96
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.42
    propylene carbonate 2.05
    n-methylformamide 20.03
    2-pentanol 0.53
    n-pentane 0.03
    1-propoxy-2-propanol 5.22
    1-methoxy-2-propyl acetate 2.27
    2-(2-methoxypropoxy) propanol 5.12
    mesitylene 0.1
    ε-caprolactone 3.66
    p-cymene 0.11
    epichlorohydrin 6.58
    1,1,1-trichloroethane 0.08
    2-aminoethanol 15.05
    morpholine-4-carbaldehyde 34.76
    sulfolane 27.25
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.58
    n-hexyl acetate 0.9
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.78
    sec-butyl acetate 0.3
    tert-butyl acetate 0.71
    decalin 0.02
    glycerin 39.65
    diglyme 13.39
    acrylic acid 7.75
    isopropyl myristate 0.36
    n-butyric acid 2.4
    acetyl acetate 0.85
    di(2-ethylhexyl) phthalate 0.67
    ethyl propionate 0.72
    nitromethane 28.55
    1,2-diethoxyethane 2.0
    benzonitrile 0.58
    trioctyl phosphate 0.6
    1-bromopropane 0.15
    gamma-valerolactone 26.38
    n-decanol 0.67
    triethyl phosphate 0.53
    4-methyl-2-pentanol 0.25
    propionitrile 1.2
    vinylene carbonate 2.11
    1,1,2-trichlorotrifluoroethane 13.82
    DMS 1.33
    cumene 0.08
    2-octanol 0.52
    2-hexanone 1.04
    octyl acetate 0.69
    limonene 0.16
    1,2-dimethoxyethane 13.71
    ethyl orthosilicate 0.47
    tributyl phosphate 0.5
    diacetone alcohol 4.16
    N,N-dimethylaniline 0.56
    acrylonitrile 2.61
    aniline 0.87
    1,3-propanediol 12.26
    bromobenzene 0.06
    dibromomethane 0.11
    1,1,2,2-tetrachloroethane 0.52
    2-methyl-cyclohexyl acetate 0.55
    tetrabutyl urea 1.37
    diisobutyl methanol 0.19
    2-phenylethanol 0.96
    styrene 0.13
    dioctyl adipate 0.9
    dimethyl sulfate 7.81
    ethyl butyrate 0.62
    methyl lactate 8.39
    butyl lactate 1.91
    diethyl carbonate 0.44
    propanediol butyl ether 6.45
    triethyl orthoformate 0.81
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 1.88
    morpholine 13.63
    tert-butylamine 0.27
    n-dodecanol 0.44
    dimethoxymethane 18.92
    ethylene carbonate 1.57
    cyrene 8.86
    2-ethoxyethyl acetate 2.04
    2-ethylhexyl acetate 0.26
    1,2,4-trichlorobenzene 0.17
    4-methylpyridine 1.41
    dibutyl ether 0.57
    2,6-dimethyl-4-heptanol 0.19
    DEF 4.86
    dimethyl isosorbide 7.02
    tetrachloroethylene 0.45
    eugenol 2.76
    triacetin 2.26
    span 80 4.07
    1,4-butanediol 4.68
    1,1-dichloroethane 0.11
    2-methyl-1-pentanol 0.49
    methyl formate 11.49
    2-methyl-1-butanol 0.65
    n-decane 0.07
    butyronitrile 0.68
    3,7-dimethyl-1-octanol 0.38
    1-chlorooctane 0.19
    1-chlorotetradecane 0.08
    n-nonane 0.06
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 2.31
    tetrahydropyran 2.44
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 9.88
    1-hexene 0.11
    2-isopropoxyethanol 6.1
    2,2,2-trifluoroethanol 7.22
    methyl butyrate 1.03

    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