Olean-12-en-28-oic acid, 3,23-bis(I(2)-D-glucopyranosyloxy)-, 3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl ester, (3I(2),4I+/-)-

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  • Identifiers

    CAS number
    123597-11-5

    Molecular formula
    C53H86O23

    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@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.13%
    Woody 37.87%
    Sweet 30.81%
    Spicy 27.46%
    Cooling 24.98%
    Amber 23.39%
    Balsamic 22.98%
    Dry 22.16%
    Mint 21.03%
    Warm 20.9%

     

    Flavor
    Bitter 55.54%
    Sweet 36.31%
    Odorless 32.81%
    Fatty 32.17%
    Sweet-like 28.47%
    Bland 24.74%
    Cedarleaf 21.48%
    Patchouli 20.93%
    Cauliflower 20.65%
    Old paper 20.62%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    3.29 (weak acid)

    Molecular weight
    1091.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3347°C

    Flash point

    • 245.1 ˚C est.

  • Synonyms

    • DTXSID801105748
    • 123597-11-5
    • Olean-12-en-28-oic acid, 3,23-bis(I(2)-D-glucopyranosyloxy)-, 3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl ester, (3I(2),4I+/-)-
    • 123597-11-5

  • Applications

    CAS 123597-11-5, the compound Olean-12-en-28-oic acid, 3,23-bis(I(2)-D-glucopyranosyloxy)-, 3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl ester, (3I(2),4I+/-)- is primarily employed as an intermediate in the synthesis of glycoside derivatives for pharmaceutical and agrochemical research and development; it may function as a mild surfactant or emulsifier in cosmetics and household cleaning products; it can be used as a bio-based additive or stabilizer in polymer and coating formulations; and it is occasionally evaluated as a scaffold in medicinal chemistry to explore structure-activity relationships.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.98
    methanol 11.83
    isopropanol 0.33
    water 0.08
    ethyl acetate 1.19
    n-propanol 0.65
    acetone 1.92
    n-butanol 0.29
    acetonitrile 0.85
    DMF 28.69
    toluene 0.42
    isobutanol 0.25
    1,4-dioxane 5.05
    methyl acetate 1.57
    THF 8.98
    2-butanone 1.4
    n-pentanol 0.25
    sec-butanol 0.24
    n-hexane 0.01
    ethylene glycol 2.65
    NMP 31.06
    cyclohexane 0.03
    DMSO 21.52
    n-butyl acetate 0.48
    n-octanol 0.38
    chloroform 2.02
    n-propyl acetate 0.57
    acetic acid 13.54
    dichloromethane 1.88
    cyclohexanone 1.92
    propylene glycol 2.43
    isopropyl acetate 0.71
    DMAc 24.78
    2-ethoxyethanol 4.42
    isopentanol 0.17
    n-heptane 0.03
    ethyl formate 1.3
    1,2-dichloroethane 0.88
    n-hexanol 0.22
    2-methoxyethanol 11.06
    isobutyl acetate 0.28
    tetrachloromethane 0.24
    n-pentyl acetate 0.96
    transcutol 9.11
    n-heptanol 0.46
    ethylbenzene 0.14
    MIBK 0.49
    2-propoxyethanol 4.79
    tert-butanol 0.26
    MTBE 0.29
    2-butoxyethanol 3.52
    propionic acid 1.97
    o-xylene 0.29
    formic acid 22.36
    diethyl ether 0.49
    m-xylene 0.3
    p-xylene 0.17
    chlorobenzene 0.39
    dimethyl carbonate 4.66
    n-octane 0.02
    formamide 15.28
    cyclopentanone 5.32
    2-pentanone 0.91
    anisole 0.82
    cyclopentyl methyl ether 1.56
    gamma-butyrolactone 9.25
    1-methoxy-2-propanol 5.53
    pyridine 3.35
    3-pentanone 0.99
    furfural 10.99
    n-dodecane 0.01
    diethylene glycol 7.0
    diisopropyl ether 0.1
    tert-amyl alcohol 0.23
    acetylacetone 3.63
    n-hexadecane 0.01
    acetophenone 1.29
    methyl propionate 2.28
    isopentyl acetate 0.37
    trichloroethylene 3.3
    n-nonanol 0.4
    cyclohexanol 0.3
    benzyl alcohol 0.98
    2-ethylhexanol 0.13
    isooctanol 0.28
    dipropyl ether 0.43
    1,2-dichlorobenzene 0.46
    ethyl lactate 1.4
    propylene carbonate 3.2
    n-methylformamide 11.49
    2-pentanol 0.15
    n-pentane 0.02
    1-propoxy-2-propanol 2.55
    1-methoxy-2-propyl acetate 2.6
    2-(2-methoxypropoxy) propanol 2.77
    mesitylene 0.15
    ε-caprolactone 2.44
    p-cymene 0.13
    epichlorohydrin 6.86
    1,1,1-trichloroethane 0.46
    2-aminoethanol 2.96
    morpholine-4-carbaldehyde 28.84
    sulfolane 21.58
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.38
    n-hexyl acetate 0.95
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.97
    sec-butyl acetate 0.31
    tert-butyl acetate 0.78
    decalin 0.02
    glycerin 9.07
    diglyme 8.92
    acrylic acid 5.15
    isopropyl myristate 0.22
    n-butyric acid 1.46
    acetyl acetate 1.77
    di(2-ethylhexyl) phthalate 0.52
    ethyl propionate 0.66
    nitromethane 21.06
    1,2-diethoxyethane 1.31
    benzonitrile 0.63
    trioctyl phosphate 0.32
    1-bromopropane 0.21
    gamma-valerolactone 18.38
    n-decanol 0.22
    triethyl phosphate 0.45
    4-methyl-2-pentanol 0.1
    propionitrile 0.5
    vinylene carbonate 4.12
    1,1,2-trichlorotrifluoroethane 17.91
    DMS 1.74
    cumene 0.09
    2-octanol 0.22
    2-hexanone 0.51
    octyl acetate 0.44
    limonene 0.15
    1,2-dimethoxyethane 5.21
    ethyl orthosilicate 0.4
    tributyl phosphate 0.26
    diacetone alcohol 1.98
    N,N-dimethylaniline 0.78
    acrylonitrile 1.51
    aniline 0.75
    1,3-propanediol 2.04
    bromobenzene 0.33
    dibromomethane 0.7
    1,1,2,2-tetrachloroethane 2.2
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 0.58
    diisobutyl methanol 0.09
    2-phenylethanol 0.87
    styrene 0.17
    dioctyl adipate 0.59
    dimethyl sulfate 11.2
    ethyl butyrate 0.52
    methyl lactate 5.94
    butyl lactate 1.45
    diethyl carbonate 0.39
    propanediol butyl ether 3.87
    triethyl orthoformate 0.71
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 2.36
    morpholine 5.54
    tert-butylamine 0.08
    n-dodecanol 0.12
    dimethoxymethane 13.02
    ethylene carbonate 2.26
    cyrene 6.56
    2-ethoxyethyl acetate 2.88
    2-ethylhexyl acetate 0.3
    1,2,4-trichlorobenzene 0.8
    4-methylpyridine 1.51
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.09
    DEF 2.76
    dimethyl isosorbide 5.95
    tetrachloroethylene 1.75
    eugenol 2.43
    triacetin 2.99
    span 80 2.65
    1,4-butanediol 0.88
    1,1-dichloroethane 0.43
    2-methyl-1-pentanol 0.15
    methyl formate 10.15
    2-methyl-1-butanol 0.19
    n-decane 0.03
    butyronitrile 0.28
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.12
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.66
    tetrahydropyran 1.09
    tert-amyl methyl ether 0.31
    2,5,8-trioxanonane 5.57
    1-hexene 0.05
    2-isopropoxyethanol 1.76
    2,2,2-trifluoroethanol 5.84
    methyl butyrate 0.8

    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