Convallamaroside

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  • Identifiers

    CAS number
    52591-05-6

    Molecular formula
    C57H94O27

    SMILES
    C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 67.61%
    Sweet 34.43%
    Woody 24.47%
    Cooling 23.59%
    Milky 19.65%
    Vanilla 19.13%
    Mint 18.54%
    Spicy 17.87%
    Savory 17.3%
    Alcoholic 16.53%

     

    Flavor
    Bitter 48.65%
    Sweet 44.3%
    Odorless 38.43%
    Fatty 36.49%
    Sweet-like 29.93%
    Bland 22.85%
    Cauliflower 21.43%
    Metallic 21.42%
    Alkaline 20.85%
    Mentholic 20.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.9

    pKa est.
    3.84 (weak acid)

    Molecular weight
    1211.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3542°C

    Flash point

    • 187.7 ˚C est.

  • Synonyms

    • Convallamaroside
    • DTXSID30331652
    • RefChem:127821
    • DTXCID80282746
    • 52591-05-6
    • C08892
    • CHEBI:3864
    • Q27106219
    • (22R)-3beta-[(6-Deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-26-(beta-D-glucopyranosyloxy)-22-hydroxy-5beta-furost-25(27)-en-1beta-yl 6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • 52591-05-6

  • Applications

    Convallamaroside (CAS 52591-05-6) is a natural glycoside primarily studied in phytochemistry and pharmacognosy. In practice, it is considered in pharmaceutical research and mechanistic studies of cardiac glycosides, serving as a model compound to understand structure-activity relationships and interactions of related glycosides. It is commonly used as an analytical reference and calibration material in natural product analysis (LC-MS, NMR) to aid identification and classification of similar glycosides in plant samples. Additionally, convallamaroside may serve as an intermediate in organic synthesis research involving glycoside chemistry and as a reference for developing synthetic routes to related compounds. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.8
    methanol 64.67
    isopropanol 2.24
    water 0.87
    ethyl acetate 8.04
    n-propanol 4.15
    acetone 13.83
    n-butanol 2.06
    acetonitrile 4.72
    DMF 121.22
    toluene 1.49
    isobutanol 1.54
    1,4-dioxane 28.9
    methyl acetate 8.49
    THF 59.2
    2-butanone 8.07
    n-pentanol 1.75
    sec-butanol 1.54
    n-hexane 0.04
    ethylene glycol 17.45
    NMP 133.52
    cyclohexane 0.13
    DMSO 221.16
    n-butyl acetate 3.26
    n-octanol 2.37
    chloroform 9.89
    n-propyl acetate 3.54
    acetic acid 116.18
    dichloromethane 11.72
    cyclohexanone 13.55
    propylene glycol 12.41
    isopropyl acetate 4.49
    DMAc 95.02
    2-ethoxyethanol 28.11
    isopentanol 1.2
    n-heptane 0.11
    ethyl formate 9.78
    1,2-dichloroethane 5.09
    n-hexanol 1.55
    2-methoxyethanol 71.05
    isobutyl acetate 1.68
    tetrachloromethane 1.23
    n-pentyl acetate 6.31
    transcutol 49.65
    n-heptanol 2.8
    ethylbenzene 0.55
    MIBK 3.08
    2-propoxyethanol 24.78
    tert-butanol 1.42
    MTBE 1.42
    2-butoxyethanol 20.83
    propionic acid 12.82
    o-xylene 1.0
    formic acid 156.77
    diethyl ether 2.73
    m-xylene 1.06
    p-xylene 0.64
    chlorobenzene 2.08
    dimethyl carbonate 21.61
    n-octane 0.07
    formamide 108.03
    cyclopentanone 34.01
    2-pentanone 6.15
    anisole 3.48
    cyclopentyl methyl ether 7.95
    gamma-butyrolactone 58.79
    1-methoxy-2-propanol 32.11
    pyridine 15.72
    3-pentanone 4.99
    furfural 68.61
    n-dodecane 0.05
    diethylene glycol 36.53
    diisopropyl ether 0.54
    tert-amyl alcohol 1.28
    acetylacetone 25.33
    n-hexadecane 0.07
    acetophenone 6.05
    methyl propionate 11.57
    isopentyl acetate 2.54
    trichloroethylene 17.25
    n-nonanol 2.43
    cyclohexanol 1.82
    benzyl alcohol 5.18
    2-ethylhexanol 0.86
    isooctanol 1.64
    dipropyl ether 2.04
    1,2-dichlorobenzene 2.39
    ethyl lactate 7.23
    propylene carbonate 22.1
    n-methylformamide 57.58
    2-pentanol 0.97
    n-pentane 0.07
    1-propoxy-2-propanol 12.43
    1-methoxy-2-propyl acetate 12.85
    2-(2-methoxypropoxy) propanol 13.31
    mesitylene 0.56
    ε-caprolactone 17.55
    p-cymene 0.59
    epichlorohydrin 44.92
    1,1,1-trichloroethane 2.5
    2-aminoethanol 17.9
    morpholine-4-carbaldehyde 132.54
    sulfolane 138.28
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 9.17
    n-hexyl acetate 6.31
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 21.7
    sec-butyl acetate 1.9
    tert-butyl acetate 4.3
    decalin 0.07
    glycerin 49.3
    diglyme 46.77
    acrylic acid 30.3
    isopropyl myristate 1.46
    n-butyric acid 12.85
    acetyl acetate 12.69
    di(2-ethylhexyl) phthalate 3.33
    ethyl propionate 3.62
    nitromethane 143.58
    1,2-diethoxyethane 6.89
    benzonitrile 3.91
    trioctyl phosphate 2.24
    1-bromopropane 1.15
    gamma-valerolactone 118.81
    n-decanol 1.38
    triethyl phosphate 2.77
    4-methyl-2-pentanol 0.62
    propionitrile 2.43
    vinylene carbonate 28.33
    1,1,2-trichlorotrifluoroethane 84.95
    DMS 8.52
    cumene 0.38
    2-octanol 1.32
    2-hexanone 3.03
    octyl acetate 3.02
    limonene 0.79
    1,2-dimethoxyethane 28.5
    ethyl orthosilicate 2.33
    tributyl phosphate 1.88
    diacetone alcohol 10.98
    N,N-dimethylaniline 2.76
    acrylonitrile 7.08
    aniline 3.69
    1,3-propanediol 16.58
    bromobenzene 1.78
    dibromomethane 4.22
    1,1,2,2-tetrachloroethane 10.29
    2-methyl-cyclohexyl acetate 2.89
    tetrabutyl urea 3.37
    diisobutyl methanol 0.52
    2-phenylethanol 4.56
    styrene 0.71
    dioctyl adipate 3.94
    dimethyl sulfate 57.08
    ethyl butyrate 3.15
    methyl lactate 28.36
    butyl lactate 8.85
    diethyl carbonate 2.25
    propanediol butyl ether 20.3
    triethyl orthoformate 3.58
    p-tert-butyltoluene 0.57
    methyl 4-tert-butylbenzoate 11.32
    morpholine 32.02
    tert-butylamine 0.39
    n-dodecanol 0.78
    dimethoxymethane 62.17
    ethylene carbonate 15.58
    cyrene 31.68
    2-ethoxyethyl acetate 18.0
    2-ethylhexyl acetate 1.98
    1,2,4-trichlorobenzene 3.73
    4-methylpyridine 7.98
    dibutyl ether 1.21
    2,6-dimethyl-4-heptanol 0.52
    DEF 15.55
    dimethyl isosorbide 27.56
    tetrachloroethylene 8.23
    eugenol 12.12
    triacetin 16.56
    span 80 13.85
    1,4-butanediol 6.45
    1,1-dichloroethane 2.49
    2-methyl-1-pentanol 1.02
    methyl formate 53.29
    2-methyl-1-butanol 1.29
    n-decane 0.12
    butyronitrile 1.86
    3,7-dimethyl-1-octanol 1.24
    1-chlorooctane 0.64
    1-chlorotetradecane 0.19
    n-nonane 0.1
    undecane 0.08
    tert-butylcyclohexane 0.05
    cyclooctane 0.08
    cyclopentanol 3.99
    tetrahydropyran 6.7
    tert-amyl methyl ether 1.56
    2,5,8-trioxanonane 28.21
    1-hexene 0.18
    2-isopropoxyethanol 10.39
    2,2,2-trifluoroethanol 46.63
    methyl butyrate 4.68

    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