2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-9-one, 4,4a,5,6,7,8,10a,10b-octahydro-6,8-dihydroxy-5,5-dimethyl-, [4aS-(4aalpha,6alpha,8alpha,8aS*,10aalpha,10balpha)]-

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  • Identifiers

    CAS number
    122458-07-5

    Molecular formula
    C15H20O5

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 49.26%
    Spicy 40.01%
    Woody 35.72%
    Odorless 35.12%
    Mint 33.67%
    Herbal 29.27%
    Cooling 24.89%
    Camphoreous 24.51%
    Phenolic 21.85%
    Warm 20.56%

     

    Flavor
    Bitter 88.64%
    Fatty 25.45%
    Cedarleaf 22.18%
    Sweet-like 21.88%
    Ripe apricot 19.72%
    Naphthalic 19.44%
    Bland 19.44%
    Lovage 19.32%
    Red fruit 19.26%
    Parsley 19.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    5.65 (weak acid)

    Molecular weight
    280.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    820°C

    Melting point expt.

    • 164 - 165 °C

    Flash point

    • 211.95 ˚C est.

  • Synonyms

    • 122458-07-5
    • 2H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-9-one, 4,4a,5,6,7,8,10a,10b-octahydro-6,8-dihydroxy-5,5-dimethyl-, (4aS-(4aalpha,6alpha,8alpha,8aS*,10aalpha,10balpha))-
    • 2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-9-one, 4,4a,5,6,7,8,10a,10b-octahydro-6,8-dihydroxy-5,5-dimethyl-, [4aS-(4aalpha,6alpha,8alpha,8aS*,10aalpha,10balpha)]-
    • RefChem:267563
    • Dihydromarasmone
    • CHEBI:174669
    • DTXSID001100994
    • 2,4-dihydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-one
    • 2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-9-one, 4,4a,5,6,7,8,10a,10b-octahydro-6,8-dihydroxy-5,5-dimethyl-, [4aS-(4aI+/-,6I+/-,8I+/-,8aS*,10aI+/-,10bI+/-)]-
    • 122458-07-5

  • Applications

    Primarily used as an advanced intermediate for the synthesis of complex polycyclic derivatives in medicinal chemistry, supporting pharmaceutical lead development and routine synthetic sequences in industry; acts as a versatile building block for polycyclic frameworks and can be derivatized at the hydroxy groups to enable esterification or etherification, enabling access to specialty chemical products for materials and formulation applications; may function as a scaffold for polymers and specialty materials after further functionalization or crosslinking; also employed as a research reagent in organic chemistry R&D to explore structure–activity relationships and to refine synthetic methodologies; use is subject to local regulations and formulation limits. (Chemical: 2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-9-one, 4,4a,5,6,7,8,10a,10b-octahydro-6,8-dihydroxy-5,5-dimethyl-, [4aS-(4aalpha,6alpha,8alpha,8aS*,10aalpha,10balpha)]-; CAS 122458-07-5.)

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.92
    methanol 27.69
    isopropanol 8.73
    water 1.0
    ethyl acetate 11.1
    n-propanol 7.35
    acetone 28.76
    n-butanol 9.44
    acetonitrile 13.5
    DMF 105.26
    toluene 7.01
    isobutanol 6.56
    1,4-dioxane 32.85
    methyl acetate 13.47
    THF 64.71
    2-butanone 18.52
    n-pentanol 6.19
    sec-butanol 3.46
    n-hexane 0.11
    ethylene glycol 12.12
    NMP 71.27
    cyclohexane 0.43
    DMSO 118.65
    n-butyl acetate 11.97
    n-octanol 5.69
    chloroform 40.8
    n-propyl acetate 9.25
    acetic acid 18.25
    dichloromethane 28.07
    cyclohexanone 49.77
    propylene glycol 6.27
    isopropyl acetate 10.48
    DMAc 68.47
    2-ethoxyethanol 20.73
    isopentanol 10.25
    n-heptane 0.2
    ethyl formate 16.11
    1,2-dichloroethane 19.51
    n-hexanol 10.54
    2-methoxyethanol 51.05
    isobutyl acetate 8.33
    tetrachloromethane 5.82
    n-pentyl acetate 10.84
    transcutol 19.52
    n-heptanol 8.24
    ethylbenzene 3.37
    MIBK 15.35
    2-propoxyethanol 39.28
    tert-butanol 10.3
    MTBE 2.23
    2-butoxyethanol 21.91
    propionic acid 9.96
    o-xylene 5.38
    formic acid 29.96
    diethyl ether 3.54
    m-xylene 7.22
    p-xylene 5.87
    chlorobenzene 11.77
    dimethyl carbonate 18.57
    n-octane 0.17
    formamide 43.22
    cyclopentanone 70.56
    2-pentanone 19.3
    anisole 8.86
    cyclopentyl methyl ether 14.12
    gamma-butyrolactone 62.32
    1-methoxy-2-propanol 40.02
    pyridine 26.84
    3-pentanone 13.17
    furfural 61.52
    n-dodecane 0.25
    diethylene glycol 50.34
    diisopropyl ether 1.67
    tert-amyl alcohol 4.05
    acetylacetone 32.14
    n-hexadecane 0.31
    acetophenone 17.73
    methyl propionate 14.85
    isopentyl acetate 12.83
    trichloroethylene 44.22
    n-nonanol 6.26
    cyclohexanol 10.04
    benzyl alcohol 14.85
    2-ethylhexanol 6.4
    isooctanol 6.98
    dipropyl ether 3.13
    1,2-dichlorobenzene 13.92
    ethyl lactate 13.87
    propylene carbonate 31.4
    n-methylformamide 46.22
    2-pentanol 4.18
    n-pentane 0.15
    1-propoxy-2-propanol 20.3
    1-methoxy-2-propyl acetate 22.43
    2-(2-methoxypropoxy) propanol 17.86
    mesitylene 4.49
    ε-caprolactone 31.77
    p-cymene 4.56
    epichlorohydrin 55.82
    1,1,1-trichloroethane 14.21
    2-aminoethanol 12.04
    morpholine-4-carbaldehyde 74.14
    sulfolane 86.78
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 16.43
    n-hexyl acetate 12.19
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 19.47
    sec-butyl acetate 6.31
    tert-butyl acetate 11.04
    decalin 0.45
    glycerin 27.71
    diglyme 35.5
    acrylic acid 15.34
    isopropyl myristate 5.93
    n-butyric acid 17.05
    acetyl acetate 14.63
    di(2-ethylhexyl) phthalate 11.03
    ethyl propionate 8.95
    nitromethane 51.62
    1,2-diethoxyethane 7.06
    benzonitrile 23.42
    trioctyl phosphate 8.86
    1-bromopropane 4.64
    gamma-valerolactone 83.32
    n-decanol 4.59
    triethyl phosphate 8.54
    4-methyl-2-pentanol 4.94
    propionitrile 12.18
    vinylene carbonate 36.71
    1,1,2-trichlorotrifluoroethane 50.48
    DMS 14.55
    cumene 3.22
    2-octanol 4.17
    2-hexanone 12.23
    octyl acetate 7.91
    limonene 4.8
    1,2-dimethoxyethane 34.27
    ethyl orthosilicate 7.26
    tributyl phosphate 8.34
    diacetone alcohol 22.53
    N,N-dimethylaniline 8.33
    acrylonitrile 23.98
    aniline 11.68
    1,3-propanediol 22.45
    bromobenzene 10.18
    dibromomethane 13.88
    1,1,2,2-tetrachloroethane 34.23
    2-methyl-cyclohexyl acetate 12.51
    tetrabutyl urea 13.98
    diisobutyl methanol 4.19
    2-phenylethanol 20.6
    styrene 3.4
    dioctyl adipate 9.82
    dimethyl sulfate 37.97
    ethyl butyrate 9.28
    methyl lactate 25.69
    butyl lactate 13.34
    diethyl carbonate 8.0
    propanediol butyl ether 15.0
    triethyl orthoformate 8.42
    p-tert-butyltoluene 3.88
    methyl 4-tert-butylbenzoate 19.12
    morpholine 30.97
    tert-butylamine 3.04
    n-dodecanol 3.3
    dimethoxymethane 56.4
    ethylene carbonate 29.85
    cyrene 36.46
    2-ethoxyethyl acetate 15.1
    2-ethylhexyl acetate 10.03
    1,2,4-trichlorobenzene 17.56
    4-methylpyridine 24.97
    dibutyl ether 2.74
    2,6-dimethyl-4-heptanol 4.19
    DEF 22.79
    dimethyl isosorbide 35.79
    tetrachloroethylene 23.69
    eugenol 22.66
    triacetin 15.52
    span 80 15.47
    1,4-butanediol 10.94
    1,1-dichloroethane 13.35
    2-methyl-1-pentanol 6.12
    methyl formate 43.04
    2-methyl-1-butanol 6.25
    n-decane 0.38
    butyronitrile 12.41
    3,7-dimethyl-1-octanol 5.75
    1-chlorooctane 2.27
    1-chlorotetradecane 1.12
    n-nonane 0.26
    undecane 0.3
    tert-butylcyclohexane 0.33
    cyclooctane 0.23
    cyclopentanol 14.29
    tetrahydropyran 13.92
    tert-amyl methyl ether 2.41
    2,5,8-trioxanonane 29.27
    1-hexene 0.59
    2-isopropoxyethanol 14.31
    2,2,2-trifluoroethanol 20.46
    methyl butyrate 13.63

    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