Cassiaside

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  • Identifiers

    CAS number
    123914-49-8

    Molecular formula
    C20H20O9

    SMILES
    CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 68.26%
    Vanilla 30.97%
    Phenolic 29.55%
    Sweet 27.68%
    Milky 22.15%
    Savory 21.19%
    Burnt 20.36%
    Bitter 20.32%
    Creamy 20.05%
    Smoky 18.97%

     

    Flavor
    Bitter 81.88%
    Odorless 31.54%
    Bland 30.59%
    Sweet-like 25.08%
    Cedarleaf 20.69%
    Parsley 19.94%
    Lovage 19.63%
    Eugenol 19.43%
    Ethyl benzoate 19.12%
    Nitrile 19.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.44 (neutral)

    Molecular weight
    404.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2984°C

    Flash point

    • 294.77 ˚C est.

  • Synonyms

    • Cassiaside
    • 123914-49-8
    • 5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
    • DTXSID70154145
    • 5-hydroxy-2-methyl-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzo(g)chromen-4-one
    • RefChem:123926
    • DTXCID9076636
    • 13709-03-0
    • Cassiaside A
    • nor-rubrofusarin-6-glucoside
    • CHEBI:168433
    • AKOS016012371
    • FS-7133
    • 4H-Naphtho(2,3-b)pyran-4-one, 6-(beta-D-glucopyranosyloxy)-5-hydroxy-2-methyl-
    • DA-62084
    • E87130
    • 914C498
    • 5-Hydroxy-2-methyl-4-oxo-4H-naphtho[2,3-b]pyran-6-yl beta-D-glucopyranoside
    • 123914-49-8

  • Applications

    Cassiaside (CAS 123914-49-8) is a plant-derived glycoside that is commonly treated as a building block in organic synthesis and natural product research; in industrial practice it may be evaluated as a precursor for the preparation of glycoside derivatives for pharmaceuticals and fine chemicals, and can serve as a platform for developing additional glycoside derivatives. It is also considered for use in cosmetics and personal care as a fragrance-related ingredient or delivery carrier, for flavor and fragrance research, and may provide a basis for specialty polymer or coating applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.19
    methanol 12.83
    isopropanol 2.37
    water 0.98
    ethyl acetate 0.37
    n-propanol 4.61
    acetone 3.02
    n-butanol 1.82
    acetonitrile 0.62
    DMF 55.54
    toluene 0.18
    isobutanol 1.55
    1,4-dioxane 4.46
    methyl acetate 0.82
    THF 9.11
    2-butanone 2.03
    n-pentanol 1.3
    sec-butanol 1.82
    n-hexane 0.03
    ethylene glycol 38.02
    NMP 56.79
    cyclohexane 0.06
    DMSO 154.73
    n-butyl acetate 0.37
    n-octanol 0.83
    chloroform 0.12
    n-propyl acetate 0.41
    acetic acid 19.58
    dichloromethane 0.2
    cyclohexanone 4.02
    propylene glycol 27.14
    isopropyl acetate 0.27
    DMAc 54.83
    2-ethoxyethanol 16.96
    isopentanol 0.93
    n-heptane 0.08
    ethyl formate 0.84
    1,2-dichloroethane 0.31
    n-hexanol 0.77
    2-methoxyethanol 49.84
    isobutyl acetate 0.22
    tetrachloromethane 0.04
    n-pentyl acetate 0.62
    transcutol 30.27
    n-heptanol 1.26
    ethylbenzene 0.09
    MIBK 0.56
    2-propoxyethanol 11.73
    tert-butanol 1.31
    MTBE 0.29
    2-butoxyethanol 7.08
    propionic acid 4.86
    o-xylene 0.15
    formic acid 61.08
    diethyl ether 0.54
    m-xylene 0.13
    p-xylene 0.11
    chlorobenzene 0.08
    dimethyl carbonate 2.28
    n-octane 0.05
    formamide 59.38
    cyclopentanone 6.85
    2-pentanone 1.07
    anisole 0.39
    cyclopentyl methyl ether 1.47
    gamma-butyrolactone 8.79
    1-methoxy-2-propanol 26.62
    pyridine 2.45
    3-pentanone 0.91
    furfural 8.03
    n-dodecane 0.03
    diethylene glycol 31.53
    diisopropyl ether 0.11
    tert-amyl alcohol 1.1
    acetylacetone 1.91
    n-hexadecane 0.04
    acetophenone 0.86
    methyl propionate 1.42
    isopentyl acetate 0.39
    trichloroethylene 0.43
    n-nonanol 0.93
    cyclohexanol 1.53
    benzyl alcohol 1.32
    2-ethylhexanol 0.39
    isooctanol 0.79
    dipropyl ether 0.74
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.62
    propylene carbonate 1.98
    n-methylformamide 20.73
    2-pentanol 0.72
    n-pentane 0.05
    1-propoxy-2-propanol 6.14
    1-methoxy-2-propyl acetate 2.1
    2-(2-methoxypropoxy) propanol 7.12
    mesitylene 0.09
    ε-caprolactone 3.42
    p-cymene 0.12
    epichlorohydrin 4.68
    1,1,1-trichloroethane 0.05
    2-aminoethanol 28.27
    morpholine-4-carbaldehyde 37.15
    sulfolane 36.73
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.93
    n-hexyl acetate 0.76
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.37
    sec-butyl acetate 0.21
    tert-butyl acetate 0.43
    decalin 0.02
    glycerin 85.05
    diglyme 15.99
    acrylic acid 9.75
    isopropyl myristate 0.35
    n-butyric acid 2.2
    acetyl acetate 0.33
    di(2-ethylhexyl) phthalate 0.97
    ethyl propionate 0.4
    nitromethane 15.49
    1,2-diethoxyethane 1.75
    benzonitrile 0.43
    trioctyl phosphate 0.72
    1-bromopropane 0.14
    gamma-valerolactone 23.47
    n-decanol 0.67
    triethyl phosphate 0.63
    4-methyl-2-pentanol 0.34
    propionitrile 0.64
    vinylene carbonate 1.88
    1,1,2-trichlorotrifluoroethane 17.47
    DMS 1.22
    cumene 0.07
    2-octanol 0.56
    2-hexanone 0.74
    octyl acetate 0.63
    limonene 0.21
    1,2-dimethoxyethane 10.02
    ethyl orthosilicate 0.56
    tributyl phosphate 0.67
    diacetone alcohol 3.93
    N,N-dimethylaniline 0.49
    acrylonitrile 1.49
    aniline 0.77
    1,3-propanediol 19.73
    bromobenzene 0.05
    dibromomethane 0.12
    1,1,2,2-tetrachloroethane 0.5
    2-methyl-cyclohexyl acetate 0.68
    tetrabutyl urea 1.68
    diisobutyl methanol 0.26
    2-phenylethanol 1.08
    styrene 0.09
    dioctyl adipate 1.06
    dimethyl sulfate 7.36
    ethyl butyrate 0.48
    methyl lactate 10.21
    butyl lactate 2.33
    diethyl carbonate 0.36
    propanediol butyl ether 8.72
    triethyl orthoformate 0.79
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 2.34
    morpholine 10.74
    tert-butylamine 0.35
    n-dodecanol 0.46
    dimethoxymethane 15.15
    ethylene carbonate 1.36
    cyrene 12.13
    2-ethoxyethyl acetate 1.65
    2-ethylhexyl acetate 0.28
    1,2,4-trichlorobenzene 0.17
    4-methylpyridine 0.92
    dibutyl ether 0.44
    2,6-dimethyl-4-heptanol 0.26
    DEF 3.8
    dimethyl isosorbide 9.87
    tetrachloroethylene 0.43
    eugenol 3.67
    triacetin 2.54
    span 80 5.81
    1,4-butanediol 7.91
    1,1-dichloroethane 0.08
    2-methyl-1-pentanol 0.7
    methyl formate 9.93
    2-methyl-1-butanol 1.08
    n-decane 0.07
    butyronitrile 0.41
    3,7-dimethyl-1-octanol 0.51
    1-chlorooctane 0.16
    1-chlorotetradecane 0.07
    n-nonane 0.06
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 3.05
    tetrahydropyran 1.67
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 12.88
    1-hexene 0.11
    2-isopropoxyethanol 5.79
    2,2,2-trifluoroethanol 8.55
    methyl butyrate 0.68

    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