(3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

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  • Identifiers

    CAS number
    106009-45-4

    Molecular formula
    C21H30O8

    SMILES
    C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.59%
    Spicy 31.67%
    Woody 25.11%
    Sweet 21.42%
    Caramellic 18.79%
    Burnt 18.63%
    Cooling 17.42%
    Mint 15.91%
    Milky 15.67%
    Nutty 15.56%

     

    Flavor
    Bitter 84.08%
    Sweet-like 24.18%
    Fatty 22.54%
    Odorless 22.48%
    Cedarleaf 21.84%
    Bland 20.94%
    Alkaline 20.28%
    Lovage 19.52%
    Fenugreek 19.46%
    Cauliflower 19.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    5.3 (weak acid)

    Molecular weight
    410.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1486°C

    Flash point

    • 213.47 ˚C est.

  • Synonyms

    • CHEMBL3622758
    • DTXSID201106548
    • 106009-45-4
    • (3S,3aS,6aR,8S,9aR,9bS)-8-(I(2)-D-Glucopyranosyloxy)decahydro-3-methyl-6,9-bis(methylene)azuleno[4,5-b]furan-2(3H)-one
    • 106009-45-4

  • Applications

    The compound (3S,3aS,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one, CAS 106009-45-4, can be viewed as a glycosylated lactone framework with potential applications across several sectors. In perfumery and cosmetics, it may serve as a fragrance ingredient or glycosylated intermediate to build complex aroma profiles and sensory characteristics. In pharmaceutical research, the compound is commonly evaluated as a chiral intermediate or scaffold for glycosylated derivatives of natural products and related medicinal chemistry libraries. In industrial manufacturing and process development, it can function as a scaffold for the synthesis of more elaborate glycosylated lactones and related derivatives, supporting development workflows and the creation of specialized intermediates. Depending on regulatory constraints and formulation needs, it may also be used as a synthetic building block and precursor for fragrance- or cosmetic-related derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.21
    methanol 128.43
    isopropanol 11.67
    water 6.18
    ethyl acetate 10.86
    n-propanol 13.06
    acetone 46.75
    n-butanol 12.51
    acetonitrile 8.46
    DMF 87.55
    toluene 2.35
    isobutanol 6.06
    1,4-dioxane 45.66
    methyl acetate 8.28
    THF 128.58
    2-butanone 13.52
    n-pentanol 8.12
    sec-butanol 5.12
    n-hexane 0.12
    ethylene glycol 33.82
    NMP 57.25
    cyclohexane 0.47
    DMSO 349.98
    n-butyl acetate 4.92
    n-octanol 6.02
    chloroform 8.66
    n-propyl acetate 5.17
    acetic acid 194.66
    dichloromethane 9.08
    cyclohexanone 32.18
    propylene glycol 17.86
    isopropyl acetate 9.5
    DMAc 84.45
    2-ethoxyethanol 73.36
    isopentanol 9.72
    n-heptane 0.26
    ethyl formate 14.64
    1,2-dichloroethane 6.7
    n-hexanol 6.46
    2-methoxyethanol 142.81
    isobutyl acetate 3.59
    tetrachloromethane 1.8
    n-pentyl acetate 9.22
    transcutol 114.34
    n-heptanol 8.26
    ethylbenzene 1.27
    MIBK 11.27
    2-propoxyethanol 48.01
    tert-butanol 9.15
    MTBE 3.13
    2-butoxyethanol 38.76
    propionic acid 15.63
    o-xylene 1.86
    formic acid 216.31
    diethyl ether 5.88
    m-xylene 2.15
    p-xylene 1.75
    chlorobenzene 2.56
    dimethyl carbonate 15.74
    n-octane 0.23
    formamide 174.22
    cyclopentanone 55.39
    2-pentanone 17.0
    anisole 4.88
    cyclopentyl methyl ether 13.56
    gamma-butyrolactone 57.95
    1-methoxy-2-propanol 73.15
    pyridine 17.3
    3-pentanone 8.26
    furfural 53.01
    n-dodecane 0.19
    diethylene glycol 79.63
    diisopropyl ether 1.54
    tert-amyl alcohol 5.49
    acetylacetone 44.99
    n-hexadecane 0.22
    acetophenone 9.35
    methyl propionate 10.5
    isopentyl acetate 6.27
    trichloroethylene 15.98
    n-nonanol 6.4
    cyclohexanol 7.71
    benzyl alcohol 11.94
    2-ethylhexanol 2.97
    isooctanol 6.4
    dipropyl ether 3.07
    1,2-dichlorobenzene 2.88
    ethyl lactate 11.57
    propylene carbonate 21.88
    n-methylformamide 50.55
    2-pentanol 4.77
    n-pentane 0.18
    1-propoxy-2-propanol 21.5
    1-methoxy-2-propyl acetate 17.43
    2-(2-methoxypropoxy) propanol 24.93
    mesitylene 1.47
    ε-caprolactone 26.75
    p-cymene 1.39
    epichlorohydrin 54.79
    1,1,1-trichloroethane 3.6
    2-aminoethanol 35.72
    morpholine-4-carbaldehyde 87.18
    sulfolane 106.66
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 16.86
    n-hexyl acetate 10.28
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 45.62
    sec-butyl acetate 3.59
    tert-butyl acetate 10.58
    decalin 0.24
    glycerin 66.68
    diglyme 80.45
    acrylic acid 29.85
    isopropyl myristate 3.82
    n-butyric acid 28.93
    acetyl acetate 15.85
    di(2-ethylhexyl) phthalate 7.35
    ethyl propionate 4.65
    nitromethane 131.19
    1,2-diethoxyethane 13.23
    benzonitrile 7.07
    trioctyl phosphate 5.75
    1-bromopropane 1.79
    gamma-valerolactone 118.47
    n-decanol 4.14
    triethyl phosphate 4.41
    4-methyl-2-pentanol 4.09
    propionitrile 4.27
    vinylene carbonate 21.79
    1,1,2-trichlorotrifluoroethane 68.56
    DMS 9.03
    cumene 1.04
    2-octanol 4.31
    2-hexanone 6.7
    octyl acetate 5.91
    limonene 1.76
    1,2-dimethoxyethane 56.23
    ethyl orthosilicate 4.06
    tributyl phosphate 5.23
    diacetone alcohol 28.83
    N,N-dimethylaniline 4.19
    acrylonitrile 8.62
    aniline 6.35
    1,3-propanediol 66.66
    bromobenzene 1.96
    dibromomethane 4.36
    1,1,2,2-tetrachloroethane 10.96
    2-methyl-cyclohexyl acetate 6.28
    tetrabutyl urea 8.46
    diisobutyl methanol 2.21
    2-phenylethanol 11.39
    styrene 1.3
    dioctyl adipate 8.05
    dimethyl sulfate 32.35
    ethyl butyrate 4.62
    methyl lactate 25.61
    butyl lactate 14.08
    diethyl carbonate 3.63
    propanediol butyl ether 34.22
    triethyl orthoformate 5.14
    p-tert-butyltoluene 1.28
    methyl 4-tert-butylbenzoate 16.55
    morpholine 47.62
    tert-butylamine 2.16
    n-dodecanol 2.73
    dimethoxymethane 69.19
    ethylene carbonate 18.42
    cyrene 39.47
    2-ethoxyethyl acetate 19.42
    2-ethylhexyl acetate 3.81
    1,2,4-trichlorobenzene 4.27
    4-methylpyridine 10.63
    dibutyl ether 3.17
    2,6-dimethyl-4-heptanol 2.21
    DEF 20.05
    dimethyl isosorbide 38.66
    tetrachloroethylene 10.29
    eugenol 20.91
    triacetin 17.23
    span 80 22.28
    1,4-butanediol 23.98
    1,1-dichloroethane 3.05
    2-methyl-1-pentanol 6.35
    methyl formate 48.54
    2-methyl-1-butanol 6.4
    n-decane 0.35
    butyronitrile 5.69
    3,7-dimethyl-1-octanol 4.45
    1-chlorooctane 1.55
    1-chlorotetradecane 0.59
    n-nonane 0.29
    undecane 0.25
    tert-butylcyclohexane 0.16
    cyclooctane 0.28
    cyclopentanol 11.65
    tetrahydropyran 15.14
    tert-amyl methyl ether 3.0
    2,5,8-trioxanonane 53.66
    1-hexene 0.53
    2-isopropoxyethanol 30.24
    2,2,2-trifluoroethanol 57.14
    methyl butyrate 7.26

    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