(3aR,4S,8S,9aS,9bR)-Decahydro-4,8-dihydroxy-3,6-dimethyl-9-methyleneazuleno[4,5-b]furan-2(3H)-one

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  • Identifiers

    CAS number
    213198-34-6

    Molecular formula
    C15H22O4

    SMILES
    CC1C[C@@H]([C@@H]2[C@@H]([C@H]3C1C[C@@H](C3=C)O)OC(=O)C2C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.73%
    Sweet 31.59%
    Woody 30.14%
    Spicy 29.62%
    Burnt 25.4%
    Caramellic 24.51%
    Nutty 22.21%
    Mint 20.91%
    Phenolic 20.87%
    Cooling 19.28%

     

    Flavor
    Bitter 81.45%
    Cedarleaf 22.41%
    Sweet-like 22.19%
    Fenugreek 20.16%
    Alkaline 20.16%
    Lovage 20.0%
    Leaves 19.74%
    Basil 19.68%
    Naphthalic 19.66%
    Ripe apricot 19.61%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.25 (neutral)

    Molecular weight
    266.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    649°C

    Flash point

    • 176.8 ˚C est.

  • Synonyms

    • DTXSID001115638
    • (3aR,4S,8S,9aS,9bR)-Decahydro-4,8-dihydroxy-3,6-dimethyl-9-methyleneazuleno[4,5-b]furan-2(3H)-one
    • 213198-34-6
    • (3aR,4S,8S,9aS,9bR)-4,8-Dihydroxy-3,6-dimethyl-9-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one
    • 213198-34-6

  • Applications

    For the compound (3aR,4S,8S,9aS,9bR)-Decahydro-4,8-dihydroxy-3,6-dimethyl-9-methyleneazuleno[4,5-b]furan-2(3H)-one (CAS 213198-34-6), practical applications typically include its use as an intermediate in fragrance chemistry and as a potential aroma material; as a specialty ingredient in cosmetics and personal care formulations; as a building block in industrial manufacturing of specialty chemicals; as a precursor for polymers and resins used in coatings and inks; and in pharmaceutical research as a scaffold for the synthesis of more complex compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 110.05
    methanol 443.71
    isopropanol 193.73
    water 9.96
    ethyl acetate 59.87
    n-propanol 127.47
    acetone 160.8
    n-butanol 133.55
    acetonitrile 55.98
    DMF 342.38
    toluene 36.39
    isobutanol 100.81
    1,4-dioxane 236.59
    methyl acetate 75.9
    THF 433.72
    2-butanone 110.71
    n-pentanol 60.8
    sec-butanol 78.96
    n-hexane 0.48
    ethylene glycol 101.16
    NMP 167.6
    cyclohexane 2.14
    DMSO 466.89
    n-butyl acetate 59.04
    n-octanol 25.6
    chloroform 198.83
    n-propyl acetate 48.78
    acetic acid 166.07
    dichloromethane 159.78
    cyclohexanone 175.54
    propylene glycol 86.4
    isopropyl acetate 58.92
    DMAc 194.29
    2-ethoxyethanol 160.8
    isopentanol 124.4
    n-heptane 0.63
    ethyl formate 88.88
    1,2-dichloroethane 90.19
    n-hexanol 58.99
    2-methoxyethanol 333.1
    isobutyl acetate 41.77
    tetrachloromethane 25.33
    n-pentyl acetate 48.47
    transcutol 223.32
    n-heptanol 37.98
    ethylbenzene 16.96
    MIBK 72.54
    2-propoxyethanol 160.65
    tert-butanol 156.73
    MTBE 30.33
    2-butoxyethanol 100.95
    propionic acid 94.62
    o-xylene 23.93
    formic acid 191.88
    diethyl ether 27.39
    m-xylene 30.56
    p-xylene 25.59
    chlorobenzene 52.3
    dimethyl carbonate 56.83
    n-octane 0.64
    formamide 214.19
    cyclopentanone 273.63
    2-pentanone 90.37
    anisole 46.77
    cyclopentyl methyl ether 66.71
    gamma-butyrolactone 264.55
    1-methoxy-2-propanol 246.89
    pyridine 148.25
    3-pentanone 45.61
    furfural 254.2
    n-dodecane 0.79
    diethylene glycol 216.98
    diisopropyl ether 9.75
    tert-amyl alcohol 69.34
    acetylacetone 130.29
    n-hexadecane 0.95
    acetophenone 63.55
    methyl propionate 57.16
    isopentyl acetate 60.3
    trichloroethylene 192.27
    n-nonanol 25.11
    cyclohexanol 84.55
    benzyl alcohol 82.15
    2-ethylhexanol 26.03
    isooctanol 32.56
    dipropyl ether 12.42
    1,2-dichlorobenzene 49.91
    ethyl lactate 53.1
    propylene carbonate 134.23
    n-methylformamide 203.91
    2-pentanol 60.77
    n-pentane 0.73
    1-propoxy-2-propanol 89.79
    1-methoxy-2-propyl acetate 82.45
    2-(2-methoxypropoxy) propanol 74.61
    mesitylene 18.0
    ε-caprolactone 133.0
    p-cymene 14.44
    epichlorohydrin 255.02
    1,1,1-trichloroethane 62.91
    2-aminoethanol 126.15
    morpholine-4-carbaldehyde 217.36
    sulfolane 292.76
    2,2,4-trimethylpentane 0.92
    2-methyltetrahydrofuran 118.34
    n-hexyl acetate 49.49
    isooctane 1.1
    2-(2-butoxyethoxy)ethanol 102.6
    sec-butyl acetate 34.5
    tert-butyl acetate 57.96
    decalin 1.88
    glycerin 174.22
    diglyme 183.35
    acrylic acid 102.11
    isopropyl myristate 20.07
    n-butyric acid 142.34
    acetyl acetate 61.9
    di(2-ethylhexyl) phthalate 36.56
    ethyl propionate 36.93
    nitromethane 208.2
    1,2-diethoxyethane 46.67
    benzonitrile 87.96
    trioctyl phosphate 27.67
    1-bromopropane 25.73
    gamma-valerolactone 313.69
    n-decanol 18.0
    triethyl phosphate 27.09
    4-methyl-2-pentanol 43.52
    propionitrile 55.47
    vinylene carbonate 138.24
    1,1,2-trichlorotrifluoroethane 202.82
    DMS 56.15
    cumene 13.85
    2-octanol 23.31
    2-hexanone 50.36
    octyl acetate 27.64
    limonene 14.51
    1,2-dimethoxyethane 195.95
    ethyl orthosilicate 24.55
    tributyl phosphate 29.04
    diacetone alcohol 104.16
    N,N-dimethylaniline 33.91
    acrylonitrile 94.6
    aniline 69.89
    1,3-propanediol 229.36
    bromobenzene 43.09
    dibromomethane 77.44
    1,1,2,2-tetrachloroethane 150.46
    2-methyl-cyclohexyl acetate 41.48
    tetrabutyl urea 39.06
    diisobutyl methanol 18.43
    2-phenylethanol 77.99
    styrene 17.73
    dioctyl adipate 34.31
    dimethyl sulfate 107.41
    ethyl butyrate 36.61
    methyl lactate 84.39
    butyl lactate 60.16
    diethyl carbonate 29.91
    propanediol butyl ether 93.17
    triethyl orthoformate 30.55
    p-tert-butyltoluene 13.34
    methyl 4-tert-butylbenzoate 63.3
    morpholine 232.74
    tert-butylamine 41.22
    n-dodecanol 12.6
    dimethoxymethane 192.64
    ethylene carbonate 112.88
    cyrene 104.15
    2-ethoxyethyl acetate 73.72
    2-ethylhexyl acetate 42.17
    1,2,4-trichlorobenzene 64.42
    4-methylpyridine 116.08
    dibutyl ether 13.21
    2,6-dimethyl-4-heptanol 18.43
    DEF 70.29
    dimethyl isosorbide 120.16
    tetrachloroethylene 99.81
    eugenol 78.49
    triacetin 61.05
    span 80 63.19
    1,4-butanediol 92.74
    1,1-dichloroethane 78.64
    2-methyl-1-pentanol 54.04
    methyl formate 189.52
    2-methyl-1-butanol 79.34
    n-decane 1.3
    butyronitrile 65.61
    3,7-dimethyl-1-octanol 26.06
    1-chlorooctane 7.89
    1-chlorotetradecane 3.3
    n-nonane 0.97
    undecane 0.98
    tert-butylcyclohexane 1.51
    cyclooctane 0.87
    cyclopentanol 120.48
    tetrahydropyran 122.85
    tert-amyl methyl ether 20.95
    2,5,8-trioxanonane 117.11
    1-hexene 3.54
    2-isopropoxyethanol 97.21
    2,2,2-trifluoroethanol 108.58
    methyl butyrate 57.59

    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