Calenduloside C

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  • Identifiers

    CAS number
    58231-97-3

    Molecular formula
    C48H78O18

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.73%
    Woody 41.29%
    Spicy 30.41%
    Sweet 29.36%
    Amber 27.8%
    Balsamic 27.38%
    Cooling 26.73%
    Dry 25.94%
    Mint 23.03%
    Warm 21.97%

     

    Flavor
    Bitter 51.64%
    Sweet 36.87%
    Odorless 31.91%
    Fatty 29.15%
    Sweet-like 27.13%
    Bland 22.92%
    Cedarleaf 21.76%
    Patchouli 21.5%
    Soil 21.01%
    Mentholic 21.01%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    2.75 (strong acid)

    Molecular weight
    943.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1933°C

    Flash point

    • 244.14 ˚C est.

  • Synonyms

    • Calenduloside C
    • Arvensoside D
    • Elateroside B
    • Osteosaponin 1
    • 2'',28-Dideglucosylosteosaponin 2
    • UNII-K5B114517J
    • K5B114517J
    • DTXSID80206967
    • Olean-12-en-28-oic acid, 3-((o-beta-D-galactopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, (3beta)-
    • RefChem:30925
    • DTXCID10129458
    • 58231-97-3
    • SCHEMBL29885990
    • Q27281984
    • 3beta-{[beta-D-Galactopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranosyl]oxy}olean-12-en-28-oic acid
    • OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GALACTOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, (3.BETA.)-
    • 58231-97-3

  • Applications

    Calenduloside C (CAS 58231-97-3) is a plant-derived triterpenoid glycoside. In practical terms, it is viewed as a bioactive ingredient for cosmetics and personal care formulations; it may function as a natural surfactant or formulation additive in household cleaning products and in coatings/inks; it is evaluated as a synthetic intermediate in the preparation of related triterpenoid glycosides; and it may serve as an additive in polymer systems to modify surface properties in research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.15
    methanol 12.22
    isopropanol 0.34
    water 0.06
    ethyl acetate 0.92
    n-propanol 0.6
    acetone 2.37
    n-butanol 0.23
    acetonitrile 0.78
    DMF 29.82
    toluene 0.33
    isobutanol 0.23
    1,4-dioxane 5.23
    methyl acetate 1.35
    THF 9.27
    2-butanone 1.28
    n-pentanol 0.24
    sec-butanol 0.21
    n-hexane 0.01
    ethylene glycol 2.53
    NMP 24.89
    cyclohexane 0.02
    DMSO 25.68
    n-butyl acetate 0.46
    n-octanol 0.36
    chloroform 1.64
    n-propyl acetate 0.55
    acetic acid 11.76
    dichloromethane 1.61
    cyclohexanone 1.55
    propylene glycol 2.02
    isopropyl acetate 0.58
    DMAc 22.64
    2-ethoxyethanol 4.29
    isopentanol 0.14
    n-heptane 0.02
    ethyl formate 1.05
    1,2-dichloroethane 0.78
    n-hexanol 0.2
    2-methoxyethanol 10.09
    isobutyl acetate 0.3
    tetrachloromethane 0.21
    n-pentyl acetate 0.97
    transcutol 9.99
    n-heptanol 0.4
    ethylbenzene 0.13
    MIBK 0.47
    2-propoxyethanol 4.52
    tert-butanol 0.26
    MTBE 0.27
    2-butoxyethanol 3.3
    propionic acid 1.48
    o-xylene 0.24
    formic acid 18.39
    diethyl ether 0.43
    m-xylene 0.25
    p-xylene 0.18
    chlorobenzene 0.33
    dimethyl carbonate 3.61
    n-octane 0.02
    formamide 13.64
    cyclopentanone 4.75
    2-pentanone 0.79
    anisole 0.75
    cyclopentyl methyl ether 1.25
    gamma-butyrolactone 7.52
    1-methoxy-2-propanol 4.83
    pyridine 2.82
    3-pentanone 0.82
    furfural 9.42
    n-dodecane 0.01
    diethylene glycol 7.04
    diisopropyl ether 0.1
    tert-amyl alcohol 0.21
    acetylacetone 3.46
    n-hexadecane 0.01
    acetophenone 1.27
    methyl propionate 1.78
    isopentyl acetate 0.37
    trichloroethylene 2.8
    n-nonanol 0.38
    cyclohexanol 0.21
    benzyl alcohol 0.87
    2-ethylhexanol 0.11
    isooctanol 0.27
    dipropyl ether 0.41
    1,2-dichlorobenzene 0.38
    ethyl lactate 1.17
    propylene carbonate 2.18
    n-methylformamide 10.46
    2-pentanol 0.12
    n-pentane 0.02
    1-propoxy-2-propanol 2.4
    1-methoxy-2-propyl acetate 2.4
    2-(2-methoxypropoxy) propanol 2.82
    mesitylene 0.13
    ε-caprolactone 1.79
    p-cymene 0.12
    epichlorohydrin 6.19
    1,1,1-trichloroethane 0.4
    2-aminoethanol 2.58
    morpholine-4-carbaldehyde 24.52
    sulfolane 18.96
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.16
    n-hexyl acetate 0.92
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.04
    sec-butyl acetate 0.28
    tert-butyl acetate 0.72
    decalin 0.01
    glycerin 7.33
    diglyme 8.66
    acrylic acid 3.9
    isopropyl myristate 0.23
    n-butyric acid 0.95
    acetyl acetate 1.42
    di(2-ethylhexyl) phthalate 0.53
    ethyl propionate 0.55
    nitromethane 19.99
    1,2-diethoxyethane 1.42
    benzonitrile 0.57
    trioctyl phosphate 0.32
    1-bromopropane 0.17
    gamma-valerolactone 15.84
    n-decanol 0.21
    triethyl phosphate 0.4
    4-methyl-2-pentanol 0.09
    propionitrile 0.41
    vinylene carbonate 2.9
    1,1,2-trichlorotrifluoroethane 14.44
    DMS 1.62
    cumene 0.09
    2-octanol 0.21
    2-hexanone 0.53
    octyl acetate 0.46
    limonene 0.14
    1,2-dimethoxyethane 5.5
    ethyl orthosilicate 0.35
    tributyl phosphate 0.26
    diacetone alcohol 1.79
    N,N-dimethylaniline 0.71
    acrylonitrile 1.25
    aniline 0.57
    1,3-propanediol 1.66
    bromobenzene 0.29
    dibromomethane 0.6
    1,1,2,2-tetrachloroethane 1.86
    2-methyl-cyclohexyl acetate 0.47
    tetrabutyl urea 0.6
    diisobutyl methanol 0.09
    2-phenylethanol 0.81
    styrene 0.16
    dioctyl adipate 0.61
    dimethyl sulfate 9.07
    ethyl butyrate 0.48
    methyl lactate 4.13
    butyl lactate 1.38
    diethyl carbonate 0.35
    propanediol butyl ether 3.95
    triethyl orthoformate 0.64
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 2.28
    morpholine 4.87
    tert-butylamine 0.08
    n-dodecanol 0.12
    dimethoxymethane 12.94
    ethylene carbonate 1.51
    cyrene 6.46
    2-ethoxyethyl acetate 2.92
    2-ethylhexyl acetate 0.28
    1,2,4-trichlorobenzene 0.68
    4-methylpyridine 1.3
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.09
    DEF 2.09
    dimethyl isosorbide 5.95
    tetrachloroethylene 1.52
    eugenol 2.36
    triacetin 2.87
    span 80 2.53
    1,4-butanediol 0.88
    1,1-dichloroethane 0.38
    2-methyl-1-pentanol 0.14
    methyl formate 9.86
    2-methyl-1-butanol 0.15
    n-decane 0.03
    butyronitrile 0.22
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.11
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.49
    tetrahydropyran 0.94
    tert-amyl methyl ether 0.26
    2,5,8-trioxanonane 5.59
    1-hexene 0.05
    2-isopropoxyethanol 1.81
    2,2,2-trifluoroethanol 4.72
    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