9,12a-Methano-9H,12aH-oxireno(4,4a)-2-benzopyrano(5,6-j)(1,5)benzodioxocin-3,11(3aH,10H)-dione, 5-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,14a-tetramethyl-, (1S-(1alpha,3aalpha,4aS*,4bbeta,5alpha,6aalpha,9alpha,12aalpha,12balpha,14aalpha))-

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  • Identifiers

    CAS number
    85643-98-7

    Molecular formula
    C28H34O9

    SMILES
    CC(=O)OC1CC2C(OC3CC(=O)OC2(C3)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 38.37%
    Odorless 35.46%
    Spicy 29.37%
    Sweet 25.83%
    Herbal 24.25%
    Fresh 23.82%
    Mint 23.7%
    Lactonic 23.68%
    Nutty 20.84%
    Green 20.0%

     

    Flavor
    Bitter 88.72%
    Cedarleaf 22.48%
    Ripe apricot 20.8%
    Sweet-like 20.64%
    Red fruit 20.42%
    Naphthalic 20.05%
    Parsley 19.93%
    Fatty 19.54%
    Old wood 19.52%
    Carrot 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.43 (neutral)

    Molecular weight
    514.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    389°C

    Melting point expt.

    • 271 - 274 °C

    Flash point

    • 158.19 ˚C est.

  • Synonyms

    • 85643-98-7
    • 9,12a-Methano-9H,12aH-oxireno(4,4a)-2-benzopyrano(5,6-j)(1,5)benzodioxocin-3,11(3aH,10H)-dione, 5-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,14a-tetramethyl-, (1S-(1alpha,3aalpha,4aS*,4bbeta,5alpha,6aalpha,9alpha,12aalpha,12balpha,14aalpha))-
    • 9,12a-Methano-9H,12aH-oxireno[4,4a]-2-benzopyrano[5,6-j][1,5]benzodioxocin-3,11(3aH,10H)-dione, 5-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,14a-tetramethyl-, [1S-(1alpha,3aalpha,4aS*,4bbeta,5alpha,6aalpha,9alpha,12aalpha,12balpha,14aalpha)]-
    • RefChem:312636
    • (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide
    • CHEBI:188275
    • DTXSID801098323
    • [6-(uran-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,15.02,12.05,11.09,11]docosan-13-yl] acetate
    • 9,12a-Methano-9H,12aH-oxireno[4,4a]-2-benzopyrano[5,6-j][1,5]benzodioxocin-3,11(3aH,10H)-dione, 5-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,14a-tetramethyl-, [1S-(1I+/-,3aI+/-,4aS*,4bI(2),5I+/-,6aI+/-,9I+/-,12aI+/-,12bI+/-,14aI+/-)]-
    • 85643-98-7

  • Applications

    CAS number: 85643-98-7; 9,12a-Methano-9H,12aH-oxireno(4,4a)-2-benzopyrano(5,6-j)(1,5)benzodioxocin-3,11(3aH,10H)-dione, 5-(acetyloxy)-1-(3-furanyl)decahydro-4b,7,7,14a-tetramethyl-, (1S-(1alpha,3aalpha,4aS*,4bbeta,5alpha,6aalpha,9alpha,12aalpha,12balpha,14aalpha))- is a specialized polycyclic lactone that primarily serves as an advanced intermediate and chiral building block in organic synthesis. In pharmaceutical and agrochemical development, it may be used as a scaffold or starting material for constructing stereochemically complex molecules. It is encountered as a reactive intermediate in multi-step synthetic routes and can be explored in polymer or coating research where defined stereochemistry or rigid frameworks are advantageous. Use is governed by project requirements and regulatory constraints and is commonly evaluated for laboratory-scale synthesis and process development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.27
    methanol 11.88
    isopropanol 2.16
    water 0.05
    ethyl acetate 18.79
    n-propanol 5.14
    acetone 43.27
    n-butanol 3.32
    acetonitrile 52.97
    DMF 75.02
    toluene 4.46
    isobutanol 2.76
    1,4-dioxane 31.9
    methyl acetate 32.83
    THF 50.67
    2-butanone 29.99
    n-pentanol 3.06
    sec-butanol 2.0
    n-hexane 0.05
    ethylene glycol 4.29
    NMP 140.5
    cyclohexane 0.15
    DMSO 86.54
    n-butyl acetate 7.55
    n-octanol 1.1
    chloroform 80.4
    n-propyl acetate 11.99
    acetic acid 88.51
    dichloromethane 71.04
    cyclohexanone 42.12
    propylene glycol 3.43
    isopropyl acetate 8.97
    DMAc 102.84
    2-ethoxyethanol 18.71
    isopentanol 2.45
    n-heptane 0.04
    ethyl formate 21.49
    1,2-dichloroethane 28.28
    n-hexanol 2.22
    2-methoxyethanol 29.32
    isobutyl acetate 6.46
    tetrachloromethane 4.62
    n-pentyl acetate 6.07
    transcutol 15.34
    n-heptanol 1.67
    ethylbenzene 1.46
    MIBK 7.89
    2-propoxyethanol 20.63
    tert-butanol 1.86
    MTBE 1.96
    2-butoxyethanol 11.25
    propionic acid 23.51
    o-xylene 2.09
    formic acid 44.01
    diethyl ether 3.98
    m-xylene 2.02
    p-xylene 2.25
    chlorobenzene 13.48
    dimethyl carbonate 24.31
    n-octane 0.02
    formamide 56.65
    cyclopentanone 73.24
    2-pentanone 16.14
    anisole 7.69
    cyclopentyl methyl ether 8.1
    gamma-butyrolactone 104.49
    1-methoxy-2-propanol 15.27
    pyridine 49.72
    3-pentanone 15.21
    furfural 93.36
    n-dodecane 0.03
    diethylene glycol 19.06
    diisopropyl ether 0.64
    tert-amyl alcohol 1.9
    acetylacetone 32.74
    n-hexadecane 0.03
    acetophenone 15.1
    methyl propionate 23.71
    isopentyl acetate 6.61
    trichloroethylene 98.59
    n-nonanol 1.34
    cyclohexanol 3.05
    benzyl alcohol 11.06
    2-ethylhexanol 1.34
    isooctanol 1.35
    dipropyl ether 1.76
    1,2-dichlorobenzene 12.89
    ethyl lactate 10.05
    propylene carbonate 39.57
    n-methylformamide 53.35
    2-pentanol 1.16
    n-pentane 0.06
    1-propoxy-2-propanol 8.43
    1-methoxy-2-propyl acetate 14.59
    2-(2-methoxypropoxy) propanol 11.03
    mesitylene 0.86
    ε-caprolactone 39.01
    p-cymene 0.93
    epichlorohydrin 89.42
    1,1,1-trichloroethane 20.31
    2-aminoethanol 7.29
    morpholine-4-carbaldehyde 88.62
    sulfolane 98.82
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 16.82
    n-hexyl acetate 6.24
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 11.34
    sec-butyl acetate 5.85
    tert-butyl acetate 6.75
    decalin 0.1
    glycerin 11.4
    diglyme 24.68
    acrylic acid 40.78
    isopropyl myristate 1.83
    n-butyric acid 21.99
    acetyl acetate 25.51
    di(2-ethylhexyl) phthalate 5.86
    ethyl propionate 10.81
    nitromethane 200.58
    1,2-diethoxyethane 4.03
    benzonitrile 19.41
    trioctyl phosphate 2.78
    1-bromopropane 5.92
    gamma-valerolactone 127.73
    n-decanol 0.82
    triethyl phosphate 4.85
    4-methyl-2-pentanol 0.95
    propionitrile 21.51
    vinylene carbonate 57.13
    1,1,2-trichlorotrifluoroethane 75.4
    DMS 11.76
    cumene 0.87
    2-octanol 0.68
    2-hexanone 11.53
    octyl acetate 3.46
    limonene 1.16
    1,2-dimethoxyethane 24.18
    ethyl orthosilicate 3.59
    tributyl phosphate 3.11
    diacetone alcohol 11.31
    N,N-dimethylaniline 4.22
    acrylonitrile 46.8
    aniline 10.05
    1,3-propanediol 9.3
    bromobenzene 12.26
    dibromomethane 29.67
    1,1,2,2-tetrachloroethane 49.36
    2-methyl-cyclohexyl acetate 7.2
    tetrabutyl urea 5.24
    diisobutyl methanol 0.62
    2-phenylethanol 9.81
    styrene 2.3
    dioctyl adipate 5.45
    dimethyl sulfate 43.57
    ethyl butyrate 6.77
    methyl lactate 20.92
    butyl lactate 6.66
    diethyl carbonate 6.35
    propanediol butyl ether 6.96
    triethyl orthoformate 4.86
    p-tert-butyltoluene 0.71
    methyl 4-tert-butylbenzoate 10.37
    morpholine 33.52
    tert-butylamine 0.6
    n-dodecanol 0.52
    dimethoxymethane 31.92
    ethylene carbonate 37.69
    cyrene 27.07
    2-ethoxyethyl acetate 14.2
    2-ethylhexyl acetate 5.22
    1,2,4-trichlorobenzene 21.33
    4-methylpyridine 30.08
    dibutyl ether 0.84
    2,6-dimethyl-4-heptanol 0.62
    DEF 21.79
    dimethyl isosorbide 21.54
    tetrachloroethylene 30.59
    eugenol 12.38
    triacetin 14.01
    span 80 8.44
    1,4-butanediol 4.64
    1,1-dichloroethane 20.13
    2-methyl-1-pentanol 2.61
    methyl formate 45.55
    2-methyl-1-butanol 2.64
    n-decane 0.05
    butyronitrile 13.29
    3,7-dimethyl-1-octanol 1.07
    1-chlorooctane 0.48
    1-chlorotetradecane 0.19
    n-nonane 0.03
    undecane 0.04
    tert-butylcyclohexane 0.07
    cyclooctane 0.05
    cyclopentanol 5.99
    tetrahydropyran 11.79
    tert-amyl methyl ether 1.96
    2,5,8-trioxanonane 17.29
    1-hexene 0.42
    2-isopropoxyethanol 9.72
    2,2,2-trifluoroethanol 37.55
    methyl butyrate 14.07

    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