(3S,3aS,6S,7R,9S,9bS)-3a,4,5,6,7,8,9,9b-Octahydro-6,7,9-trihydroxy-3,6,9-trimethylazuleno[4,5-b]furan-2(3H)-one

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  • Identifiers

    CAS number
    81907-04-2

    Molecular formula
    C15H22O5

    SMILES
    C[C@H]1[C@@H]2CC[C@](C3=C([C@H]2OC1=O)[C@@](C[C@H]3O)(C)O)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.78%
    Odorless 40.12%
    Woody 30.54%
    Creamy 27.28%
    Spicy 25.16%
    Vanilla 23.04%
    Mint 22.93%
    Coconut 22.19%
    Lactonic 21.48%
    Balsamic 21.29%

     

    Flavor
    Bitter 70.82%
    Fatty 28.09%
    Sweet-like 23.56%
    Odorless 22.5%
    Minty 21.44%
    Cedarleaf 21.28%
    Fenugreek 20.84%
    Cotton candy 20.57%
    Ripe apricot 20.49%
    Seedy 20.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    6.88 (neutral)

    Molecular weight
    282.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1083°C

    Flash point

    • 197.11 ˚C est.

  • Synonyms

    • DTXSID601107986
    • (3S,3aS,6S,7R,9S,9bS)-3a,4,5,6,7,8,9,9b-Octahydro-6,7,9-trihydroxy-3,6,9-trimethylazuleno[4,5-b]furan-2(3H)-one
    • 81907-04-2
    • 81907-04-2

  • Applications

    Chemical name: (3S,3aS,6S,7R,9S,9bS)-3a,4,5,6,7,8,9,9b-Octahydro-6,7,9-trihydroxy-3,6,9-trimethylazuleno[4,5-b]furan-2(3H)-one; CAS number: 81907-04-2. In perfumery and personal care, it is commonly evaluated as an odorant or fragrance ingredient and may serve as a fixative in complex formulations, within local regulatory limits. In the flavor arena, it may be explored as an aroma compound for food formulations, depending on purity and regulatory approval. In pharmaceutical and fine chemicals, it can function as a chiral intermediate or building block for synthesis of more complex molecules. In household products and cleaners, it may appear as a fragrance component to impart a distinctive scent. It is also encountered as a specialty intermediate in industrial manufacturing for the development of chiral scaffolds and advanced materials, subject to safety regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.76
    methanol 232.3
    isopropanol 53.55
    water 5.92
    ethyl acetate 38.83
    n-propanol 54.02
    acetone 91.13
    n-butanol 47.87
    acetonitrile 34.75
    DMF 348.61
    toluene 12.04
    isobutanol 36.93
    1,4-dioxane 113.83
    methyl acetate 46.97
    THF 212.84
    2-butanone 62.3
    n-pentanol 34.8
    sec-butanol 31.86
    n-hexane 0.5
    ethylene glycol 64.02
    NMP 190.19
    cyclohexane 1.03
    DMSO 431.07
    n-butyl acetate 35.01
    n-octanol 21.36
    chloroform 103.05
    n-propyl acetate 35.28
    acetic acid 81.75
    dichloromethane 84.23
    cyclohexanone 102.57
    propylene glycol 51.72
    isopropyl acetate 27.78
    DMAc 196.74
    2-ethoxyethanol 93.37
    isopentanol 35.93
    n-heptane 0.59
    ethyl formate 60.22
    1,2-dichloroethane 43.7
    n-hexanol 37.23
    2-methoxyethanol 177.12
    isobutyl acetate 26.11
    tetrachloromethane 12.05
    n-pentyl acetate 31.69
    transcutol 53.73
    n-heptanol 25.87
    ethylbenzene 8.99
    MIBK 33.33
    2-propoxyethanol 117.37
    tert-butanol 44.25
    MTBE 10.07
    2-butoxyethanol 60.99
    propionic acid 54.15
    o-xylene 9.93
    formic acid 128.63
    diethyl ether 16.59
    m-xylene 11.95
    p-xylene 12.99
    chlorobenzene 20.51
    dimethyl carbonate 48.33
    n-octane 0.5
    formamide 135.97
    cyclopentanone 159.88
    2-pentanone 47.44
    anisole 26.35
    cyclopentyl methyl ether 37.01
    gamma-butyrolactone 169.45
    1-methoxy-2-propanol 123.48
    pyridine 63.06
    3-pentanone 32.22
    furfural 147.42
    n-dodecane 0.62
    diethylene glycol 149.36
    diisopropyl ether 4.61
    tert-amyl alcohol 24.27
    acetylacetone 69.75
    n-hexadecane 0.73
    acetophenone 42.47
    methyl propionate 48.36
    isopentyl acetate 31.8
    trichloroethylene 91.0
    n-nonanol 19.95
    cyclohexanol 33.75
    benzyl alcohol 44.9
    2-ethylhexanol 17.88
    isooctanol 20.02
    dipropyl ether 10.07
    1,2-dichlorobenzene 24.51
    ethyl lactate 44.8
    propylene carbonate 88.06
    n-methylformamide 173.1
    2-pentanol 21.24
    n-pentane 0.49
    1-propoxy-2-propanol 58.68
    1-methoxy-2-propyl acetate 56.7
    2-(2-methoxypropoxy) propanol 44.96
    mesitylene 7.48
    ε-caprolactone 84.71
    p-cymene 8.36
    epichlorohydrin 137.12
    1,1,1-trichloroethane 27.55
    2-aminoethanol 72.93
    morpholine-4-carbaldehyde 195.79
    sulfolane 215.13
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 60.72
    n-hexyl acetate 37.81
    isooctane 0.47
    2-(2-butoxyethoxy)ethanol 49.79
    sec-butyl acetate 21.0
    tert-butyl acetate 26.26
    decalin 1.21
    glycerin 115.75
    diglyme 87.99
    acrylic acid 62.01
    isopropyl myristate 14.9
    n-butyric acid 62.28
    acetyl acetate 34.07
    di(2-ethylhexyl) phthalate 25.98
    ethyl propionate 31.63
    nitromethane 154.67
    1,2-diethoxyethane 20.61
    benzonitrile 47.75
    trioctyl phosphate 21.94
    1-bromopropane 14.61
    gamma-valerolactone 195.41
    n-decanol 13.94
    triethyl phosphate 20.61
    4-methyl-2-pentanol 14.64
    propionitrile 35.3
    vinylene carbonate 95.22
    1,1,2-trichlorotrifluoroethane 131.95
    DMS 40.89
    cumene 7.42
    2-octanol 16.51
    2-hexanone 37.72
    octyl acetate 22.16
    limonene 9.36
    1,2-dimethoxyethane 127.82
    ethyl orthosilicate 16.9
    tributyl phosphate 21.47
    diacetone alcohol 54.82
    N,N-dimethylaniline 22.04
    acrylonitrile 60.42
    aniline 25.5
    1,3-propanediol 92.18
    bromobenzene 17.13
    dibromomethane 40.07
    1,1,2,2-tetrachloroethane 72.49
    2-methyl-cyclohexyl acetate 29.18
    tetrabutyl urea 33.0
    diisobutyl methanol 9.27
    2-phenylethanol 47.0
    styrene 8.45
    dioctyl adipate 24.86
    dimethyl sulfate 94.54
    ethyl butyrate 25.29
    methyl lactate 71.81
    butyl lactate 38.44
    diethyl carbonate 21.56
    propanediol butyl ether 52.29
    triethyl orthoformate 20.55
    p-tert-butyltoluene 7.29
    methyl 4-tert-butylbenzoate 43.5
    morpholine 112.95
    tert-butylamine 12.46
    n-dodecanol 9.81
    dimethoxymethane 155.84
    ethylene carbonate 78.6
    cyrene 83.87
    2-ethoxyethyl acetate 39.92
    2-ethylhexyl acetate 25.49
    1,2,4-trichlorobenzene 31.17
    4-methylpyridine 55.26
    dibutyl ether 8.53
    2,6-dimethyl-4-heptanol 9.27
    DEF 64.76
    dimethyl isosorbide 76.37
    tetrachloroethylene 47.13
    eugenol 53.02
    triacetin 40.71
    span 80 40.47
    1,4-butanediol 54.86
    1,1-dichloroethane 33.5
    2-methyl-1-pentanol 25.9
    methyl formate 155.71
    2-methyl-1-butanol 30.79
    n-decane 1.08
    butyronitrile 35.1
    3,7-dimethyl-1-octanol 16.97
    1-chlorooctane 6.83
    1-chlorotetradecane 2.61
    n-nonane 0.85
    undecane 0.79
    tert-butylcyclohexane 0.97
    cyclooctane 0.53
    cyclopentanol 53.61
    tetrahydropyran 51.36
    tert-amyl methyl ether 10.63
    2,5,8-trioxanonane 65.69
    1-hexene 2.98
    2-isopropoxyethanol 56.33
    2,2,2-trifluoroethanol 60.56
    methyl butyrate 45.41

    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