Crepidiaside B

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  • Identifiers

    CAS number
    101921-35-1

    Molecular formula
    C21H28O9

    SMILES
    C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.6%
    Sweet 27.83%
    Caramellic 24.89%
    Spicy 23.97%
    Savory 20.12%
    Milky 19.9%
    Vanilla 19.8%
    Burnt 19.74%
    Roasted 17.49%
    Lactonic 16.3%

     

    Flavor
    Bitter 86.06%
    Bland 23.78%
    Sweet-like 23.35%
    Odorless 21.49%
    Cedarleaf 20.76%
    Lovage 19.7%
    Leaves 19.07%
    Parsley 18.89%
    Fenugreek 18.85%
    Basil 18.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.2

    pKa est.
    4.77 (weak acid)

    Molecular weight
    424.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2711°C

    Flash point

    • 232.32 ˚C est.

  • Synonyms

    • Crepidiaside B
    • 101921-35-1
    • (3S,3aS,9aS,9bS)-3,6-dimethyl-9-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione
    • (3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
    • RefChem:128447
    • FS-8499
    • 101921-35-1

  • Applications

    Crepidiaside B (CAS 101921-35-1) is a natural product isolated from plants and is commonly evaluated as a bioactive lead for pharmaceutical research. In industry it may be used as an intermediate or building block for the synthesis of related natural products, and as a bioactive ingredient in cosmetic and personal care formulations. It is also employed as an analytical reference compound for method development and quality control, and may be studied in agricultural and plant science research for its role as a plant metabolite. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.0
    methanol 58.41
    isopropanol 5.29
    water 6.12
    ethyl acetate 5.53
    n-propanol 6.52
    acetone 26.51
    n-butanol 5.64
    acetonitrile 7.13
    DMF 69.27
    toluene 1.0
    isobutanol 3.04
    1,4-dioxane 22.8
    methyl acetate 5.58
    THF 42.12
    2-butanone 7.75
    n-pentanol 4.02
    sec-butanol 2.43
    n-hexane 0.08
    ethylene glycol 24.86
    NMP 43.36
    cyclohexane 0.22
    DMSO 223.06
    n-butyl acetate 2.36
    n-octanol 3.66
    chloroform 5.1
    n-propyl acetate 2.94
    acetic acid 115.97
    dichloromethane 5.74
    cyclohexanone 17.0
    propylene glycol 9.48
    isopropyl acetate 3.7
    DMAc 65.89
    2-ethoxyethanol 38.7
    isopentanol 3.97
    n-heptane 0.15
    ethyl formate 9.01
    1,2-dichloroethane 3.98
    n-hexanol 3.07
    2-methoxyethanol 76.98
    isobutyl acetate 1.78
    tetrachloromethane 1.01
    n-pentyl acetate 5.13
    transcutol 43.88
    n-heptanol 4.45
    ethylbenzene 0.61
    MIBK 4.71
    2-propoxyethanol 25.64
    tert-butanol 3.84
    MTBE 1.32
    2-butoxyethanol 20.94
    propionic acid 10.45
    o-xylene 0.82
    formic acid 159.42
    diethyl ether 3.05
    m-xylene 0.83
    p-xylene 0.86
    chlorobenzene 1.26
    dimethyl carbonate 10.78
    n-octane 0.15
    formamide 127.38
    cyclopentanone 26.66
    2-pentanone 8.23
    anisole 2.2
    cyclopentyl methyl ether 5.24
    gamma-butyrolactone 30.36
    1-methoxy-2-propanol 30.71
    pyridine 9.31
    3-pentanone 4.71
    furfural 28.68
    n-dodecane 0.12
    diethylene glycol 50.33
    diisopropyl ether 0.68
    tert-amyl alcohol 2.48
    acetylacetone 19.71
    n-hexadecane 0.14
    acetophenone 4.69
    methyl propionate 6.56
    isopentyl acetate 2.79
    trichloroethylene 8.64
    n-nonanol 3.85
    cyclohexanol 3.36
    benzyl alcohol 5.65
    2-ethylhexanol 1.44
    isooctanol 3.19
    dipropyl ether 1.79
    1,2-dichlorobenzene 1.49
    ethyl lactate 6.84
    propylene carbonate 11.16
    n-methylformamide 38.16
    2-pentanol 2.13
    n-pentane 0.1
    1-propoxy-2-propanol 10.63
    1-methoxy-2-propyl acetate 8.21
    2-(2-methoxypropoxy) propanol 13.84
    mesitylene 0.56
    ε-caprolactone 14.59
    p-cymene 0.62
    epichlorohydrin 24.77
    1,1,1-trichloroethane 1.9
    2-aminoethanol 20.22
    morpholine-4-carbaldehyde 60.2
    sulfolane 61.55
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 6.46
    n-hexyl acetate 5.79
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 22.06
    sec-butyl acetate 1.68
    tert-butyl acetate 3.78
    decalin 0.12
    glycerin 38.97
    diglyme 39.58
    acrylic acid 20.66
    isopropyl myristate 2.08
    n-butyric acid 14.08
    acetyl acetate 8.3
    di(2-ethylhexyl) phthalate 4.22
    ethyl propionate 2.68
    nitromethane 93.59
    1,2-diethoxyethane 7.0
    benzonitrile 3.99
    trioctyl phosphate 3.31
    1-bromopropane 0.98
    gamma-valerolactone 62.88
    n-decanol 2.49
    triethyl phosphate 2.42
    4-methyl-2-pentanol 1.66
    propionitrile 3.42
    vinylene carbonate 13.43
    1,1,2-trichlorotrifluoroethane 39.02
    DMS 5.95
    cumene 0.49
    2-octanol 2.34
    2-hexanone 3.64
    octyl acetate 3.54
    limonene 0.83
    1,2-dimethoxyethane 29.34
    ethyl orthosilicate 2.15
    tributyl phosphate 2.99
    diacetone alcohol 11.96
    N,N-dimethylaniline 2.01
    acrylonitrile 6.98
    aniline 2.84
    1,3-propanediol 32.79
    bromobenzene 0.94
    dibromomethane 2.57
    1,1,2,2-tetrachloroethane 5.9
    2-methyl-cyclohexyl acetate 3.11
    tetrabutyl urea 5.21
    diisobutyl methanol 0.94
    2-phenylethanol 5.51
    styrene 0.63
    dioctyl adipate 4.56
    dimethyl sulfate 20.76
    ethyl butyrate 2.41
    methyl lactate 15.74
    butyl lactate 7.85
    diethyl carbonate 2.08
    propanediol butyl ether 18.62
    triethyl orthoformate 2.7
    p-tert-butyltoluene 0.55
    methyl 4-tert-butylbenzoate 8.5
    morpholine 22.38
    tert-butylamine 0.95
    n-dodecanol 1.61
    dimethoxymethane 39.93
    ethylene carbonate 10.83
    cyrene 22.23
    2-ethoxyethyl acetate 10.73
    2-ethylhexyl acetate 1.89
    1,2,4-trichlorobenzene 2.28
    4-methylpyridine 5.28
    dibutyl ether 1.78
    2,6-dimethyl-4-heptanol 0.94
    DEF 11.97
    dimethyl isosorbide 19.95
    tetrachloroethylene 5.49
    eugenol 11.57
    triacetin 9.8
    span 80 12.36
    1,4-butanediol 14.13
    1,1-dichloroethane 1.68
    2-methyl-1-pentanol 2.81
    methyl formate 35.34
    2-methyl-1-butanol 2.9
    n-decane 0.24
    butyronitrile 3.4
    3,7-dimethyl-1-octanol 2.13
    1-chlorooctane 0.97
    1-chlorotetradecane 0.38
    n-nonane 0.2
    undecane 0.16
    tert-butylcyclohexane 0.07
    cyclooctane 0.13
    cyclopentanol 5.17
    tetrahydropyran 6.19
    tert-amyl methyl ether 1.35
    2,5,8-trioxanonane 27.2
    1-hexene 0.32
    2-isopropoxyethanol 15.7
    2,2,2-trifluoroethanol 42.56
    methyl butyrate 4.18

    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