Cascaroside C

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  • Identifiers

    CAS number
    53823-09-9

    Molecular formula
    C27H32O13

    SMILES
    CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 72.88%
    Sweet 36.32%
    Vanilla 30.08%
    Phenolic 22.29%
    Bitter 20.32%
    Spicy 20.3%
    Milky 20.2%
    Savory 18.17%
    Balsamic 17.57%
    Creamy 17.07%

     

    Flavor
    Bitter 77.85%
    Odorless 33.87%
    Bland 31.32%
    Sweet-like 27.89%
    Cedarleaf 20.59%
    Parsley 19.17%
    Lovage 19.06%
    Very mild 19.06%
    Very slight 19.04%
    Nitrile 18.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    5.42 (weak acid)

    Molecular weight
    564.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5507°C

    Flash point

    • 324.63 ˚C est.

  • Synonyms

    • Cascaroside C
    • 53823-09-9
    • UNII-U45NF14LVQ
    • U45NF14LVQ
    • DTXSID00202108
    • 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-8-(beta-D-glucopyranosyloxy)-1-hydroxy-3-methyl-
    • RefChem:31678
    • DTXCID60124599
    • CASCAROSIDE C (CONSTITUENT OF CASCARA SAGRADA)
    • CHEBI:80738
    • FC165647
    • Q27149792
    • CASCAROSIDE C (CONSTITUENT OF CASCARA SAGRADA) [DSC]
    • (1S)-1,5-Anhydro-1-[(9S)-5-(beta-D-glucopyranosyloxy)-4-hydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-D-glucitol
    • 9(10H)-ANTHRACENONE, 10-.BETA.-D-GLUCOPYRANOSYL-8-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-HYDROXY-3-METHYL-
    • 53823-09-9

  • Applications

    Cascaroside C (CAS 53823-09-9) is a natural glycoside commonly handled as a synthetic building block and a research material. In practice, it is often evaluated as an intermediate for the synthesis of more complex natural product derivatives; it can serve as a scaffold for fragrance and flavor research; it may be considered for cosmetic/personal care studies as a plant-derived glycoside component; it can be explored in early-stage pharmaceutical research for structure-activity relationship (SAR) investigations; and it has potential relevance in agricultural chemistry as a source for biologically derived derivatives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.82
    methanol 18.75
    isopropanol 1.07
    water 0.4
    ethyl acetate 0.63
    n-propanol 2.43
    acetone 1.81
    n-butanol 1.12
    acetonitrile 0.6
    DMF 21.53
    toluene 0.22
    isobutanol 0.66
    1,4-dioxane 3.48
    methyl acetate 1.0
    THF 5.81
    2-butanone 1.54
    n-pentanol 0.61
    sec-butanol 0.8
    n-hexane 0.01
    ethylene glycol 12.14
    NMP 23.65
    cyclohexane 0.03
    DMSO 21.83
    n-butyl acetate 0.25
    n-octanol 0.45
    chloroform 0.29
    n-propyl acetate 0.27
    acetic acid 13.25
    dichloromethane 0.35
    cyclohexanone 2.17
    propylene glycol 11.12
    isopropyl acetate 0.3
    DMAc 20.18
    2-ethoxyethanol 7.15
    isopentanol 0.42
    n-heptane 0.03
    ethyl formate 1.15
    1,2-dichloroethane 0.32
    n-hexanol 0.4
    2-methoxyethanol 23.14
    isobutyl acetate 0.11
    tetrachloromethane 0.07
    n-pentyl acetate 0.56
    transcutol 9.99
    n-heptanol 0.64
    ethylbenzene 0.07
    MIBK 0.31
    2-propoxyethanol 5.41
    tert-butanol 0.43
    MTBE 0.19
    2-butoxyethanol 3.96
    propionic acid 3.14
    o-xylene 0.14
    formic acid 37.95
    diethyl ether 0.55
    m-xylene 0.12
    p-xylene 0.06
    chlorobenzene 0.1
    dimethyl carbonate 2.13
    n-octane 0.02
    formamide 26.08
    cyclopentanone 3.86
    2-pentanone 0.9
    anisole 0.27
    cyclopentyl methyl ether 0.93
    gamma-butyrolactone 5.54
    1-methoxy-2-propanol 10.84
    pyridine 2.13
    3-pentanone 0.74
    furfural 5.13
    n-dodecane 0.01
    diethylene glycol 10.94
    diisopropyl ether 0.06
    tert-amyl alcohol 0.42
    acetylacetone 1.55
    n-hexadecane 0.01
    acetophenone 0.48
    methyl propionate 1.5
    isopentyl acetate 0.18
    trichloroethylene 0.63
    n-nonanol 0.47
    cyclohexanol 0.63
    benzyl alcohol 0.82
    2-ethylhexanol 0.15
    isooctanol 0.33
    dipropyl ether 0.33
    1,2-dichlorobenzene 0.09
    ethyl lactate 1.21
    propylene carbonate 1.41
    n-methylformamide 12.68
    2-pentanol 0.38
    n-pentane 0.03
    1-propoxy-2-propanol 2.69
    1-methoxy-2-propyl acetate 1.27
    2-(2-methoxypropoxy) propanol 2.62
    mesitylene 0.06
    ε-caprolactone 2.24
    p-cymene 0.06
    epichlorohydrin 3.26
    1,1,1-trichloroethane 0.07
    2-aminoethanol 11.12
    morpholine-4-carbaldehyde 18.88
    sulfolane 12.41
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.27
    n-hexyl acetate 0.55
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.31
    sec-butyl acetate 0.13
    tert-butyl acetate 0.28
    decalin 0.01
    glycerin 31.84
    diglyme 6.56
    acrylic acid 6.07
    isopropyl myristate 0.15
    n-butyric acid 1.99
    acetyl acetate 0.48
    di(2-ethylhexyl) phthalate 0.35
    ethyl propionate 0.31
    nitromethane 10.55
    1,2-diethoxyethane 1.01
    benzonitrile 0.29
    trioctyl phosphate 0.31
    1-bromopropane 0.14
    gamma-valerolactone 13.02
    n-decanol 0.29
    triethyl phosphate 0.23
    4-methyl-2-pentanol 0.14
    propionitrile 0.47
    vinylene carbonate 1.66
    1,1,2-trichlorotrifluoroethane 10.4
    DMS 0.75
    cumene 0.04
    2-octanol 0.29
    2-hexanone 0.35
    octyl acetate 0.34
    limonene 0.1
    1,2-dimethoxyethane 4.07
    ethyl orthosilicate 0.21
    tributyl phosphate 0.22
    diacetone alcohol 1.65
    N,N-dimethylaniline 0.26
    acrylonitrile 1.12
    aniline 0.67
    1,3-propanediol 8.67
    bromobenzene 0.06
    dibromomethane 0.17
    1,1,2,2-tetrachloroethane 0.56
    2-methyl-cyclohexyl acetate 0.23
    tetrabutyl urea 0.5
    diisobutyl methanol 0.08
    2-phenylethanol 0.54
    styrene 0.08
    dioctyl adipate 0.39
    dimethyl sulfate 4.34
    ethyl butyrate 0.26
    methyl lactate 6.24
    butyl lactate 1.39
    diethyl carbonate 0.18
    propanediol butyl ether 5.08
    triethyl orthoformate 0.36
    p-tert-butyltoluene 0.06
    methyl 4-tert-butylbenzoate 1.13
    morpholine 6.54
    tert-butylamine 0.11
    n-dodecanol 0.18
    dimethoxymethane 9.03
    ethylene carbonate 1.09
    cyrene 4.7
    2-ethoxyethyl acetate 1.48
    2-ethylhexyl acetate 0.13
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 0.84
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.08
    DEF 2.33
    dimethyl isosorbide 3.15
    tetrachloroethylene 0.55
    eugenol 1.54
    triacetin 1.39
    span 80 2.84
    1,4-butanediol 2.69
    1,1-dichloroethane 0.13
    2-methyl-1-pentanol 0.28
    methyl formate 7.92
    2-methyl-1-butanol 0.53
    n-decane 0.03
    butyronitrile 0.31
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.23
    tetrahydropyran 1.26
    tert-amyl methyl ether 0.26
    2,5,8-trioxanonane 4.76
    1-hexene 0.04
    2-isopropoxyethanol 2.16
    2,2,2-trifluoroethanol 5.4
    methyl butyrate 0.43

    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