Ncgc00384889-01_C21H28O10_

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  • Identifiers

    CAS number
    117037-78-2

    Molecular formula
    C21H28O10

    SMILES
    C[C@@H]1[C@@H]2[C@H](CC(=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)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 65.58%
    Sweet 34.24%
    Caramellic 26.61%
    Vanilla 21.63%
    Burnt 20.89%
    Savory 20.88%
    Milky 20.86%
    Spicy 19.75%
    Roasted 17.2%
    Creamy 16.37%

     

    Flavor
    Bitter 84.75%
    Odorless 24.61%
    Sweet-like 24.38%
    Bland 24.32%
    Cedarleaf 20.63%
    Lovage 19.28%
    Fenugreek 19.16%
    Leaves 19.07%
    Very mild 18.86%
    Parsley 18.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.2

    pKa est.
    4.53 (weak acid)

    Molecular weight
    440.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3712°C

    Flash point

    • 245.39 ˚C est.

  • Synonyms

    • 117037-78-2
    • Cichorioside?B
    • Cichorioside B
    • NCGC00384889-01_C21H28O10_
    • orb1990632
    • AKOS040736233
    • NCGC00384889-01
    • NS00097491
    • (3R,3aR,4S,9aS,9bR)-4-hydroxy-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
    • 117037-78-2

  • Applications

    Ncgc00384889-01_C21H28O10_ (CAS 117037-78-2) is regarded as a multifunctional compound that may serve as an organic synthesis intermediate in pharmaceutical research and development; it can also function as a fragrance ingredient in perfumery, as an additive in cosmetics and personal care products, and as a fragrance component in cleaning formulations; in industrial contexts it may be used as a reference standard or building block for the synthesis of specialty chemicals, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.09
    methanol 90.34
    isopropanol 4.07
    water 8.43
    ethyl acetate 3.41
    n-propanol 6.53
    acetone 17.72
    n-butanol 4.46
    acetonitrile 5.31
    DMF 106.27
    toluene 0.61
    isobutanol 2.4
    1,4-dioxane 19.39
    methyl acetate 4.14
    THF 35.49
    2-butanone 5.91
    n-pentanol 3.06
    sec-butanol 1.88
    n-hexane 0.07
    ethylene glycol 38.35
    NMP 64.11
    cyclohexane 0.17
    DMSO 293.25
    n-butyl acetate 1.42
    n-octanol 2.5
    chloroform 2.53
    n-propyl acetate 1.87
    acetic acid 106.74
    dichloromethane 3.48
    cyclohexanone 12.69
    propylene glycol 14.32
    isopropyl acetate 1.87
    DMAc 74.55
    2-ethoxyethanol 37.61
    isopentanol 2.36
    n-heptane 0.12
    ethyl formate 7.21
    1,2-dichloroethane 2.66
    n-hexanol 2.07
    2-methoxyethanol 91.74
    isobutyl acetate 0.95
    tetrachloromethane 0.5
    n-pentyl acetate 2.87
    transcutol 30.91
    n-heptanol 2.98
    ethylbenzene 0.37
    MIBK 2.56
    2-propoxyethanol 22.36
    tert-butanol 2.14
    MTBE 0.75
    2-butoxyethanol 16.2
    propionic acid 9.52
    o-xylene 0.47
    formic acid 244.75
    diethyl ether 2.36
    m-xylene 0.46
    p-xylene 0.48
    chlorobenzene 0.65
    dimethyl carbonate 8.88
    n-octane 0.11
    formamide 175.51
    cyclopentanone 21.42
    2-pentanone 5.47
    anisole 1.44
    cyclopentyl methyl ether 4.17
    gamma-butyrolactone 28.77
    1-methoxy-2-propanol 31.14
    pyridine 7.98
    3-pentanone 3.22
    furfural 27.03
    n-dodecane 0.08
    diethylene glycol 49.98
    diisopropyl ether 0.4
    tert-amyl alcohol 1.51
    acetylacetone 11.89
    n-hexadecane 0.09
    acetophenone 3.0
    methyl propionate 5.52
    isopentyl acetate 1.36
    trichloroethylene 5.06
    n-nonanol 2.57
    cyclohexanol 2.44
    benzyl alcohol 3.75
    2-ethylhexanol 0.9
    isooctanol 1.88
    dipropyl ether 1.49
    1,2-dichlorobenzene 0.73
    ethyl lactate 5.27
    propylene carbonate 8.62
    n-methylformamide 55.2
    2-pentanol 1.45
    n-pentane 0.09
    1-propoxy-2-propanol 8.6
    1-methoxy-2-propyl acetate 5.31
    2-(2-methoxypropoxy) propanol 10.35
    mesitylene 0.3
    ε-caprolactone 11.58
    p-cymene 0.36
    epichlorohydrin 21.52
    1,1,1-trichloroethane 0.77
    2-aminoethanol 29.16
    morpholine-4-carbaldehyde 72.6
    sulfolane 66.05
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 5.08
    n-hexyl acetate 3.4
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 16.66
    sec-butyl acetate 0.92
    tert-butyl acetate 1.8
    decalin 0.08
    glycerin 57.96
    diglyme 30.26
    acrylic acid 19.96
    isopropyl myristate 1.07
    n-butyric acid 9.89
    acetyl acetate 4.03
    di(2-ethylhexyl) phthalate 2.47
    ethyl propionate 1.83
    nitromethane 90.05
    1,2-diethoxyethane 4.47
    benzonitrile 2.37
    trioctyl phosphate 1.95
    1-bromopropane 0.69
    gamma-valerolactone 63.6
    n-decanol 1.64
    triethyl phosphate 1.54
    4-methyl-2-pentanol 0.86
    propionitrile 2.41
    vinylene carbonate 10.98
    1,1,2-trichlorotrifluoroethane 37.02
    DMS 3.81
    cumene 0.27
    2-octanol 1.52
    2-hexanone 2.37
    octyl acetate 2.01
    limonene 0.52
    1,2-dimethoxyethane 26.18
    ethyl orthosilicate 1.29
    tributyl phosphate 1.63
    diacetone alcohol 7.54
    N,N-dimethylaniline 1.32
    acrylonitrile 5.66
    aniline 1.9
    1,3-propanediol 33.36
    bromobenzene 0.44
    dibromomethane 1.5
    1,1,2,2-tetrachloroethane 3.46
    2-methyl-cyclohexyl acetate 1.79
    tetrabutyl urea 3.27
    diisobutyl methanol 0.52
    2-phenylethanol 3.33
    styrene 0.38
    dioctyl adipate 2.67
    dimethyl sulfate 19.08
    ethyl butyrate 1.61
    methyl lactate 15.0
    butyl lactate 5.19
    diethyl carbonate 1.22
    propanediol butyl ether 15.29
    triethyl orthoformate 1.75
    p-tert-butyltoluene 0.3
    methyl 4-tert-butylbenzoate 5.26
    morpholine 23.91
    tert-butylamine 0.54
    n-dodecanol 1.01
    dimethoxymethane 45.45
    ethylene carbonate 7.86
    cyrene 20.05
    2-ethoxyethyl acetate 6.81
    2-ethylhexyl acetate 1.03
    1,2,4-trichlorobenzene 1.14
    4-methylpyridine 3.97
    dibutyl ether 1.12
    2,6-dimethyl-4-heptanol 0.52
    DEF 10.73
    dimethyl isosorbide 15.42
    tetrachloroethylene 3.25
    eugenol 8.12
    triacetin 6.32
    span 80 9.44
    1,4-butanediol 13.38
    1,1-dichloroethane 0.89
    2-methyl-1-pentanol 1.67
    methyl formate 42.96
    2-methyl-1-butanol 2.05
    n-decane 0.17
    butyronitrile 2.25
    3,7-dimethyl-1-octanol 1.23
    1-chlorooctane 0.6
    1-chlorotetradecane 0.21
    n-nonane 0.14
    undecane 0.11
    tert-butylcyclohexane 0.04
    cyclooctane 0.09
    cyclopentanol 4.19
    tetrahydropyran 5.05
    tert-amyl methyl ether 0.87
    2,5,8-trioxanonane 21.17
    1-hexene 0.26
    2-isopropoxyethanol 12.49
    2,2,2-trifluoroethanol 38.82
    methyl butyrate 2.97

    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