Chikusetsusaponin Ia

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  • Identifiers

    CAS number
    59252-86-7

    Molecular formula
    C41H70O12

    SMILES
    CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 58.86%
    Sweet 45.11%
    Spicy 37.05%
    Balsamic 36.94%
    Amber 35.5%
    Odorless 34.3%
    Mint 32.66%
    Sandalwood 32.11%
    Dry 29.93%
    Cooling 28.83%

     

    Flavor
    Bitter 40.94%
    Sweet 34.71%
    Herbal 30.3%
    Pine 26.23%
    Woody 25.81%
    Balsam 25.4%
    Fatty 24.84%
    Earthy 24.67%
    Odorless 24.5%
    Minty 24.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    5.01 (weak acid)

    Molecular weight
    755.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    697°C

    Melting point expt.

    • 194 °C

    Flash point

    • 261.51 ˚C est.

  • Synonyms

    • Chikusetsusaponin Ia
    • 59252-86-7
    • 2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
    • CHEBI:81171
    • DTXSID801129778
    • C17544
    • Q27155126
    • 12,20-Dihydroxydammar-24-en-3-yl 6-O-pentopyranosylhexopyranoside
    • (3I(2),12I(2))-12,20-Dihydroxydammar-24-en-3-yl 6-O-I(2)-D-xylopyranosyl-I(2)-D-glucopyranoside
    • 59252-86-7

  • Applications

    Chikusetsusaponin Ia (CAS number: 59252-86-7) is a dammarane-type triterpenoid saponin isolated from Panax species. In practical contexts, it is primarily considered as a natural bioactive metabolite with potential value for pharmaceutical research and as a scaffold for derivative synthesis. It may serve as a natural surfactant or emulsifier in cosmetics and personal care formulations due to its surface-active properties. It is commonly evaluated for agrochemical applications, leveraging saponin-related bioactivity for pest management and plant defense studies. In cleaning and household products, it can function as a natural surfactant component or formulation aid, subject to formulation limits and local regulations. It may also attract interest as a scaffold or intermediate in polymer or materials research, where saponin-derived fragments contribute to functional surface properties or biocompatible additives. However, actual use depends on regulatory compliance and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.49
    methanol 13.48
    isopropanol 0.36
    water 0.07
    ethyl acetate 0.92
    n-propanol 0.72
    acetone 2.93
    n-butanol 0.31
    acetonitrile 0.81
    DMF 20.77
    toluene 0.36
    isobutanol 0.29
    1,4-dioxane 5.85
    methyl acetate 1.17
    THF 10.78
    2-butanone 1.36
    n-pentanol 0.36
    sec-butanol 0.22
    n-hexane 0.02
    ethylene glycol 2.11
    NMP 20.34
    cyclohexane 0.03
    DMSO 27.02
    n-butyl acetate 0.54
    n-octanol 0.61
    chloroform 2.01
    n-propyl acetate 0.6
    acetic acid 12.92
    dichloromethane 1.85
    cyclohexanone 2.16
    propylene glycol 1.49
    isopropyl acetate 0.65
    DMAc 16.93
    2-ethoxyethanol 5.49
    isopentanol 0.21
    n-heptane 0.03
    ethyl formate 1.2
    1,2-dichloroethane 0.86
    n-hexanol 0.32
    2-methoxyethanol 10.12
    isobutyl acetate 0.42
    tetrachloromethane 0.27
    n-pentyl acetate 1.37
    transcutol 11.24
    n-heptanol 0.7
    ethylbenzene 0.19
    MIBK 0.68
    2-propoxyethanol 5.92
    tert-butanol 0.3
    MTBE 0.31
    2-butoxyethanol 5.22
    propionic acid 1.44
    o-xylene 0.25
    formic acid 16.01
    diethyl ether 0.5
    m-xylene 0.29
    p-xylene 0.24
    chlorobenzene 0.46
    dimethyl carbonate 2.67
    n-octane 0.02
    formamide 11.32
    cyclopentanone 5.41
    2-pentanone 0.99
    anisole 0.99
    cyclopentyl methyl ether 1.41
    gamma-butyrolactone 7.19
    1-methoxy-2-propanol 4.63
    pyridine 3.11
    3-pentanone 0.86
    furfural 9.47
    n-dodecane 0.01
    diethylene glycol 6.96
    diisopropyl ether 0.12
    tert-amyl alcohol 0.23
    acetylacetone 3.9
    n-hexadecane 0.02
    acetophenone 1.47
    methyl propionate 1.5
    isopentyl acetate 0.55
    trichloroethylene 3.05
    n-nonanol 0.64
    cyclohexanol 0.25
    benzyl alcohol 1.22
    2-ethylhexanol 0.2
    isooctanol 0.49
    dipropyl ether 0.51
    1,2-dichlorobenzene 0.5
    ethyl lactate 1.15
    propylene carbonate 2.32
    n-methylformamide 8.47
    2-pentanol 0.14
    n-pentane 0.02
    1-propoxy-2-propanol 2.57
    1-methoxy-2-propyl acetate 2.52
    2-(2-methoxypropoxy) propanol 3.65
    mesitylene 0.16
    ε-caprolactone 2.27
    p-cymene 0.17
    epichlorohydrin 7.08
    1,1,1-trichloroethane 0.47
    2-aminoethanol 2.92
    morpholine-4-carbaldehyde 22.27
    sulfolane 18.19
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.39
    n-hexyl acetate 1.37
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.62
    sec-butyl acetate 0.34
    tert-butyl acetate 0.84
    decalin 0.02
    glycerin 5.66
    diglyme 11.3
    acrylic acid 3.34
    isopropyl myristate 0.34
    n-butyric acid 1.19
    acetyl acetate 1.52
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 0.55
    nitromethane 17.66
    1,2-diethoxyethane 1.71
    benzonitrile 0.75
    trioctyl phosphate 0.51
    1-bromopropane 0.2
    gamma-valerolactone 18.24
    n-decanol 0.34
    triethyl phosphate 0.48
    4-methyl-2-pentanol 0.13
    propionitrile 0.44
    vinylene carbonate 3.18
    1,1,2-trichlorotrifluoroethane 13.39
    DMS 1.53
    cumene 0.14
    2-octanol 0.33
    2-hexanone 0.71
    octyl acetate 0.64
    limonene 0.19
    1,2-dimethoxyethane 6.2
    ethyl orthosilicate 0.46
    tributyl phosphate 0.38
    diacetone alcohol 1.97
    N,N-dimethylaniline 0.89
    acrylonitrile 1.22
    aniline 0.62
    1,3-propanediol 2.08
    bromobenzene 0.41
    dibromomethane 0.75
    1,1,2,2-tetrachloroethane 1.89
    2-methyl-cyclohexyl acetate 0.69
    tetrabutyl urea 0.77
    diisobutyl methanol 0.13
    2-phenylethanol 1.2
    styrene 0.21
    dioctyl adipate 0.85
    dimethyl sulfate 6.77
    ethyl butyrate 0.54
    methyl lactate 3.19
    butyl lactate 1.79
    diethyl carbonate 0.35
    propanediol butyl ether 5.23
    triethyl orthoformate 0.7
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 3.0
    morpholine 5.42
    tert-butylamine 0.1
    n-dodecanol 0.19
    dimethoxymethane 11.27
    ethylene carbonate 1.78
    cyrene 7.34
    2-ethoxyethyl acetate 3.73
    2-ethylhexyl acetate 0.41
    1,2,4-trichlorobenzene 0.81
    4-methylpyridine 1.47
    dibutyl ether 0.3
    2,6-dimethyl-4-heptanol 0.13
    DEF 2.06
    dimethyl isosorbide 6.8
    tetrachloroethylene 1.75
    eugenol 3.39
    triacetin 3.38
    span 80 3.28
    1,4-butanediol 1.09
    1,1-dichloroethane 0.42
    2-methyl-1-pentanol 0.24
    methyl formate 7.56
    2-methyl-1-butanol 0.21
    n-decane 0.03
    butyronitrile 0.29
    3,7-dimethyl-1-octanol 0.33
    1-chlorooctane 0.16
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 0.54
    tetrahydropyran 1.12
    tert-amyl methyl ether 0.29
    2,5,8-trioxanonane 7.01
    1-hexene 0.06
    2-isopropoxyethanol 2.51
    2,2,2-trifluoroethanol 4.79
    methyl butyrate 0.72

    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