5H-1b,10-Methanooxireno(6,7)cyclohepta(1,2-h)(2)benzopyran-5-one, dodecahydro-7-hydroxy-4,4,7a,10a-tetramethyl-, (1aS,1bS,3aR,7S,7aR,7bS,10S,10aR)-

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  • Identifiers

    CAS number
    128500-67-4

    Molecular formula
    C19H28O4

    SMILES
    CC1(C2CCC34CC(CCC3C2(C(OC1=O)O)C)C5(C4O5)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 63.56%
    Herbal 44.64%
    Spicy 42.92%
    Sweet 41.01%
    Camphoreous 37.53%
    Fresh 36.41%
    Mint 34.47%
    Green 33.86%
    Earthy 33.82%
    Balsamic 32.46%

     

    Flavor
    Bitter 73.08%
    Earthy 27.38%
    Camphor 26.49%
    Pine 25.54%
    Woody 24.76%
    Cedarleaf 24.22%
    Herbal 23.89%
    Earth 23.57%
    Patchouli 23.43%
    Ripe apricot 22.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.61 (neutral)

    Molecular weight
    320.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    322°C

    Melting point expt.

    • 204 - 205 °C

    Flash point

    • 157.01 ˚C est.

  • Synonyms

    • 128500-67-4
    • 5H-1b,10-Methanooxireno[6,7]cyclohepta[1,2-h][2]benzopyran-5-one, dodecahydro-7-hydroxy-4,4,7a,10a-tetramethyl-, (1aS,1bS,3aR,7S,7aR,7bS,10S,10aR)-
    • 8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one
    • 5H-1b,10-Methanooxireno(6,7)cyclohepta(1,2-h)(2)benzopyran-5-one, dodecahydro-7-hydroxy-4,4,7a,10a-tetramethyl-, (1aS,1bS,3aR,7S,7aR,7bS,10S,10aR)-
    • 8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo(11.3.1.01,10.04,9.014,16)heptadecan-6-one
    • RefChem:305276
    • oryzalide A
    • CHEBI:175093
    • DTXSID901100541
    • 128500-67-4

  • Applications

    For 5H-1b,10-Methanooxireno(6,7)cyclohepta(1,2-h)(2)benzopyran-5-one, dodecahydro-7-hydroxy-4,4,7a,10a-tetramethyl-, (1aS,1bS,3aR,7S,7aR,7bS,10S,10aR)- (CAS 128500-67-4), the compound is typically used as a chiral building block and synthetic intermediate in pharmaceutical and agrochemical research; it also provides a rigid polycyclic scaffold suitable for polymer chemistry and specialty materials; owing to the benzopyran-5-one moiety with coumarin-like character, it may be evaluated as a fragrance-related intermediate or fixative, with actual use contingent on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.05
    methanol 13.95
    isopropanol 6.8
    water 0.3
    ethyl acetate 15.74
    n-propanol 7.45
    acetone 24.4
    n-butanol 7.02
    acetonitrile 22.18
    DMF 44.91
    toluene 13.3
    isobutanol 5.49
    1,4-dioxane 28.1
    methyl acetate 15.76
    THF 58.58
    2-butanone 17.8
    n-pentanol 4.95
    sec-butanol 2.63
    n-hexane 0.17
    ethylene glycol 6.35
    NMP 40.86
    cyclohexane 0.48
    DMSO 36.49
    n-butyl acetate 13.56
    n-octanol 3.75
    chloroform 35.13
    n-propyl acetate 10.76
    acetic acid 23.46
    dichloromethane 25.89
    cyclohexanone 28.61
    propylene glycol 3.76
    isopropyl acetate 16.28
    DMAc 37.65
    2-ethoxyethanol 17.7
    isopentanol 7.63
    n-heptane 0.23
    ethyl formate 10.99
    1,2-dichloroethane 15.5
    n-hexanol 9.26
    2-methoxyethanol 30.81
    isobutyl acetate 10.79
    tetrachloromethane 5.82
    n-pentyl acetate 12.62
    transcutol 30.89
    n-heptanol 6.97
    ethylbenzene 4.76
    MIBK 15.85
    2-propoxyethanol 38.56
    tert-butanol 7.14
    MTBE 4.9
    2-butoxyethanol 22.81
    propionic acid 11.07
    o-xylene 6.85
    formic acid 18.76
    diethyl ether 6.89
    m-xylene 10.1
    p-xylene 6.7
    chlorobenzene 16.39
    dimethyl carbonate 18.63
    n-octane 0.12
    formamide 28.01
    cyclopentanone 42.45
    2-pentanone 17.41
    anisole 13.62
    cyclopentyl methyl ether 14.59
    gamma-butyrolactone 45.3
    1-methoxy-2-propanol 27.8
    pyridine 35.28
    3-pentanone 13.15
    furfural 47.87
    n-dodecane 0.14
    diethylene glycol 34.8
    diisopropyl ether 3.42
    tert-amyl alcohol 3.6
    acetylacetone 31.02
    n-hexadecane 0.18
    acetophenone 17.91
    methyl propionate 16.85
    isopentyl acetate 15.6
    trichloroethylene 38.7
    n-nonanol 4.78
    cyclohexanol 5.88
    benzyl alcohol 14.59
    2-ethylhexanol 5.56
    isooctanol 6.28
    dipropyl ether 4.73
    1,2-dichlorobenzene 15.68
    ethyl lactate 11.33
    propylene carbonate 23.69
    n-methylformamide 24.85
    2-pentanol 3.63
    n-pentane 0.23
    1-propoxy-2-propanol 21.47
    1-methoxy-2-propyl acetate 28.9
    2-(2-methoxypropoxy) propanol 19.66
    mesitylene 5.79
    ε-caprolactone 23.71
    p-cymene 4.57
    epichlorohydrin 44.34
    1,1,1-trichloroethane 14.98
    2-aminoethanol 9.51
    morpholine-4-carbaldehyde 48.16
    sulfolane 45.96
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 16.47
    n-hexyl acetate 13.1
    isooctane 0.32
    2-(2-butoxyethoxy)ethanol 22.47
    sec-butyl acetate 8.76
    tert-butyl acetate 17.66
    decalin 0.5
    glycerin 12.56
    diglyme 39.99
    acrylic acid 15.37
    isopropyl myristate 6.08
    n-butyric acid 16.88
    acetyl acetate 20.99
    di(2-ethylhexyl) phthalate 10.79
    ethyl propionate 11.13
    nitromethane 46.07
    1,2-diethoxyethane 10.45
    benzonitrile 21.04
    trioctyl phosphate 7.22
    1-bromopropane 5.35
    gamma-valerolactone 61.97
    n-decanol 3.13
    triethyl phosphate 8.99
    4-methyl-2-pentanol 4.95
    propionitrile 16.55
    vinylene carbonate 28.94
    1,1,2-trichlorotrifluoroethane 35.55
    DMS 17.58
    cumene 3.8
    2-octanol 3.09
    2-hexanone 10.47
    octyl acetate 7.62
    limonene 4.24
    1,2-dimethoxyethane 24.55
    ethyl orthosilicate 8.01
    tributyl phosphate 6.86
    diacetone alcohol 20.89
    N,N-dimethylaniline 9.16
    acrylonitrile 26.9
    aniline 16.51
    1,3-propanediol 14.69
    bromobenzene 15.58
    dibromomethane 15.12
    1,1,2,2-tetrachloroethane 23.84
    2-methyl-cyclohexyl acetate 13.63
    tetrabutyl urea 9.25
    diisobutyl methanol 4.02
    2-phenylethanol 22.52
    styrene 5.57
    dioctyl adipate 10.3
    dimethyl sulfate 26.53
    ethyl butyrate 10.55
    methyl lactate 17.34
    butyl lactate 13.6
    diethyl carbonate 9.71
    propanediol butyl ether 13.3
    triethyl orthoformate 10.44
    p-tert-butyltoluene 4.42
    methyl 4-tert-butylbenzoate 22.28
    morpholine 25.62
    tert-butylamine 3.21
    n-dodecanol 2.08
    dimethoxymethane 40.97
    ethylene carbonate 22.27
    cyrene 27.35
    2-ethoxyethyl acetate 21.76
    2-ethylhexyl acetate 11.52
    1,2,4-trichlorobenzene 19.86
    4-methylpyridine 27.8
    dibutyl ether 2.57
    2,6-dimethyl-4-heptanol 4.02
    DEF 14.97
    dimethyl isosorbide 35.59
    tetrachloroethylene 18.76
    eugenol 23.95
    triacetin 19.2
    span 80 14.93
    1,4-butanediol 6.26
    1,1-dichloroethane 12.4
    2-methyl-1-pentanol 4.94
    methyl formate 19.75
    2-methyl-1-butanol 4.76
    n-decane 0.26
    butyronitrile 12.45
    3,7-dimethyl-1-octanol 4.65
    1-chlorooctane 1.7
    1-chlorotetradecane 0.75
    n-nonane 0.18
    undecane 0.18
    tert-butylcyclohexane 0.45
    cyclooctane 0.25
    cyclopentanol 7.65
    tetrahydropyran 13.69
    tert-amyl methyl ether 3.88
    2,5,8-trioxanonane 28.18
    1-hexene 0.92
    2-isopropoxyethanol 13.65
    2,2,2-trifluoroethanol 17.21
    methyl butyrate 12.23

    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