8H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-8,9-dione, 2,4,4a,5,6,7,10a,10b-octahydro-6-hydroxy-5,5-dimethyl-, (4aS,6R,8aR,10aR,10bS)-

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  • Identifiers

    CAS number
    122458-04-2

    Molecular formula
    C15H18O5

    SMILES
    CC1(C2CC=C3COC4C3C2(C(=O)CC1O)C(=O)O4)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 47.53%
    Spicy 41.53%
    Woody 35.88%
    Mint 33.42%
    Herbal 29.76%
    Odorless 29.33%
    Nutty 26.6%
    Camphoreous 24.33%
    Coumarinic 24.26%
    Tobacco 24.11%

     

    Flavor
    Bitter 94.72%
    Cedarleaf 20.84%
    Sweet-like 20.04%
    Lovage 18.84%
    Bland 18.81%
    Ripe apricot 18.75%
    Red fruit 18.44%
    Parsley 18.38%
    Fenugreek 18.1%
    Basil 17.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    5.29 (weak acid)

    Molecular weight
    278.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    806°C

    Flash point

    • 201.82 ˚C est.

  • Synonyms

    • 122458-04-2
    • 8H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-8,9-dione, 2,4,4a,5,6,7,10a,10b-octahydro-6-hydroxy-5,5-dimethyl-, (4aS,6R,8aR,10aR,10bS)-
    • 8H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-8,9-dione, 2,4,4a,5,6,7,10a,10b-octahydro-6-hydroxy-5,5-dimethyl-, (4aS,6R,8aR,10aR,10bS)-
    • RefChem:312390
    • Marasmone
    • N-((3-Methylphenyl)methylene)-(E)-Benzenamine
    • N-[(3-Methylphenyl)methylene]-(e)-Benzenamine
    • CHEBI:174655
    • DTXSID901102230
    • 4-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione
    • 122458-04-2

  • Applications

    The compound 8H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-8,9-dione, 2,4,4a,5,6,7,10a,10b-octahydro-6-hydroxy-5,5-dimethyl-, (4aS,6R,8aR,10aR,10bS)- (CAS 122458-04-2) is primarily used as a synthetic building block in organic chemistry. In industry, it is evaluated as an intermediate for pharmaceutical and agrochemical research, providing a rigid polycyclic framework that can be elaborated to target molecules. It also serves as a precursor or scaffold for specialty polymers and coatings, where its fused-ring structure contributes to rigidity and thermal stability. In the dye and pigment sector, it can be used as a starting material or coupling partner to generate colorants. It may be used in research settings as a chiral building block for developing enantioselective syntheses, and in materials science as a potential precursor for functionalized aromatic compounds used in high-performance materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.57
    methanol 9.89
    isopropanol 4.92
    water 0.35
    ethyl acetate 11.4
    n-propanol 4.12
    acetone 27.51
    n-butanol 5.45
    acetonitrile 15.33
    DMF 80.82
    toluene 9.99
    isobutanol 4.44
    1,4-dioxane 30.96
    methyl acetate 17.05
    THF 51.9
    2-butanone 21.57
    n-pentanol 4.38
    sec-butanol 2.61
    n-hexane 0.09
    ethylene glycol 5.93
    NMP 87.28
    cyclohexane 0.46
    DMSO 89.49
    n-butyl acetate 12.95
    n-octanol 4.65
    chloroform 56.98
    n-propyl acetate 10.67
    acetic acid 13.52
    dichloromethane 37.59
    cyclohexanone 57.01
    propylene glycol 3.33
    isopropyl acetate 11.05
    DMAc 74.57
    2-ethoxyethanol 14.31
    isopentanol 7.46
    n-heptane 0.16
    ethyl formate 15.63
    1,2-dichloroethane 25.11
    n-hexanol 8.04
    2-methoxyethanol 30.46
    isobutyl acetate 9.67
    tetrachloromethane 6.42
    n-pentyl acetate 10.34
    transcutol 16.27
    n-heptanol 6.34
    ethylbenzene 4.48
    MIBK 14.46
    2-propoxyethanol 29.96
    tert-butanol 7.72
    MTBE 1.92
    2-butoxyethanol 16.9
    propionic acid 8.99
    o-xylene 7.15
    formic acid 16.09
    diethyl ether 2.83
    m-xylene 8.48
    p-xylene 8.41
    chlorobenzene 16.5
    dimethyl carbonate 19.52
    n-octane 0.13
    formamide 27.41
    cyclopentanone 76.07
    2-pentanone 18.03
    anisole 11.07
    cyclopentyl methyl ether 12.86
    gamma-butyrolactone 71.56
    1-methoxy-2-propanol 25.35
    pyridine 33.59
    3-pentanone 14.27
    furfural 66.78
    n-dodecane 0.23
    diethylene glycol 34.7
    diisopropyl ether 1.5
    tert-amyl alcohol 3.47
    acetylacetone 33.57
    n-hexadecane 0.3
    acetophenone 21.25
    methyl propionate 15.12
    isopentyl acetate 14.04
    trichloroethylene 60.19
    n-nonanol 5.23
    cyclohexanol 9.16
    benzyl alcohol 15.59
    2-ethylhexanol 5.69
    isooctanol 5.59
    dipropyl ether 2.79
    1,2-dichlorobenzene 19.08
    ethyl lactate 13.26
    propylene carbonate 36.95
    n-methylformamide 32.03
    2-pentanol 2.85
    n-pentane 0.11
    1-propoxy-2-propanol 16.27
    1-methoxy-2-propyl acetate 21.74
    2-(2-methoxypropoxy) propanol 17.47
    mesitylene 5.11
    ε-caprolactone 36.31
    p-cymene 5.04
    epichlorohydrin 57.2
    1,1,1-trichloroethane 19.88
    2-aminoethanol 6.13
    morpholine-4-carbaldehyde 71.66
    sulfolane 95.38
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 17.19
    n-hexyl acetate 11.82
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 16.35
    sec-butyl acetate 7.34
    tert-butyl acetate 11.64
    decalin 0.51
    glycerin 15.04
    diglyme 30.99
    acrylic acid 13.46
    isopropyl myristate 6.32
    n-butyric acid 14.29
    acetyl acetate 16.38
    di(2-ethylhexyl) phthalate 12.18
    ethyl propionate 10.32
    nitromethane 47.77
    1,2-diethoxyethane 6.54
    benzonitrile 28.53
    trioctyl phosphate 8.74
    1-bromopropane 5.56
    gamma-valerolactone 82.53
    n-decanol 3.98
    triethyl phosphate 10.21
    4-methyl-2-pentanol 3.91
    propionitrile 14.7
    vinylene carbonate 41.14
    1,1,2-trichlorotrifluoroethane 47.99
    DMS 17.09
    cumene 3.9
    2-octanol 3.39
    2-hexanone 13.72
    octyl acetate 8.3
    limonene 5.15
    1,2-dimethoxyethane 28.69
    ethyl orthosilicate 8.35
    tributyl phosphate 9.06
    diacetone alcohol 21.21
    N,N-dimethylaniline 9.31
    acrylonitrile 27.83
    aniline 14.21
    1,3-propanediol 12.63
    bromobenzene 15.82
    dibromomethane 18.9
    1,1,2,2-tetrachloroethane 44.09
    2-methyl-cyclohexyl acetate 14.4
    tetrabutyl urea 15.03
    diisobutyl methanol 3.83
    2-phenylethanol 21.85
    styrene 4.8
    dioctyl adipate 10.82
    dimethyl sulfate 40.53
    ethyl butyrate 9.97
    methyl lactate 22.05
    butyl lactate 12.1
    diethyl carbonate 9.38
    propanediol butyl ether 11.58
    triethyl orthoformate 8.94
    p-tert-butyltoluene 4.14
    methyl 4-tert-butylbenzoate 19.84
    morpholine 27.43
    tert-butylamine 2.44
    n-dodecanol 3.03
    dimethoxymethane 40.21
    ethylene carbonate 34.72
    cyrene 37.44
    2-ethoxyethyl acetate 14.24
    2-ethylhexyl acetate 11.55
    1,2,4-trichlorobenzene 24.72
    4-methylpyridine 32.93
    dibutyl ether 2.59
    2,6-dimethyl-4-heptanol 3.83
    DEF 22.68
    dimethyl isosorbide 37.75
    tetrachloroethylene 28.8
    eugenol 22.96
    triacetin 16.6
    span 80 14.3
    1,4-butanediol 6.54
    1,1-dichloroethane 17.59
    2-methyl-1-pentanol 5.2
    methyl formate 32.51
    2-methyl-1-butanol 4.56
    n-decane 0.33
    butyronitrile 12.94
    3,7-dimethyl-1-octanol 5.12
    1-chlorooctane 2.17
    1-chlorotetradecane 1.19
    n-nonane 0.22
    undecane 0.28
    tert-butylcyclohexane 0.35
    cyclooctane 0.21
    cyclopentanol 12.7
    tetrahydropyran 13.34
    tert-amyl methyl ether 2.21
    2,5,8-trioxanonane 26.88
    1-hexene 0.59
    2-isopropoxyethanol 11.44
    2,2,2-trifluoroethanol 16.55
    methyl butyrate 15.54

    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