6H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-6-one, 2,4,4a,5,7,8,10a,10b-octahydro-5,5-dimethyl-, (4aR,8aR,10aR,10bS)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    124894-87-7

    Molecular formula
    C15H20O3

    SMILES
    CC1([C@@H]2CC=C3CO[C@H]4[C@@H]3[C@]2(CCC1=O)CO4)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 61.86%
    Herbal 47.41%
    Sweet 41.47%
    Fresh 40.08%
    Mint 38.82%
    Camphoreous 38.15%
    Spicy 36.69%
    Green 33.48%
    Tobacco 29.76%
    Cedar 28.19%

     

    Flavor
    Bitter 77.53%
    Fatty 22.95%
    Cedarleaf 22.14%
    Ripe apricot 20.83%
    Cereal 20.39%
    Red fruit 20.24%
    Naphthalic 20.17%
    Lovage 20.03%
    Alkaline 19.94%
    Soil 19.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.7 (neutral)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    420°C

    Flash point

    • 176.38 ˚C est.

  • Synonyms

    • 124894-87-7
    • 6H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-6-one, 2,4,4a,5,7,8,10a,10b-octahydro-5,5-dimethyl-, (4aR,8aR,10aR,10bS)-
    • (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo(7.5.1.01,6.012,15)pentadec-8-en-4-one
    • (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one
    • 6H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-6-one, 2,4,4a,5,7,8,10a,10b-octahydro-5,5-dimethyl-, (4aR,8aR,10aR,10bS)-
    • RefChem:309473
    • DTXSID501106761
    • 124894-87-7

  • Applications

    Applications for the chemical with CAS 124894-87-7, 6H,9H-Benzo(e)furo(2,3,4-cd)isobenzofuran-6-one, 2,4,4a,5,7,8,10a,10b-octahydro-5,5-dimethyl-, (4aR,8aR,10aR,10bS)- are typically centered on its role as an organic synthesis intermediate and a chiral building block in chemical development; it is commonly evaluated as a fragrance intermediate in perfumery research due to its rigid, fused-ring core; it may be used in polymer and coating chemistry as a rigid scaffold for functionalization or crosslinking; it also serves as a starting point for the synthesis of natural-product-like compounds in pharmaceutical research, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.46
    methanol 57.49
    isopropanol 20.81
    water 6.41
    ethyl acetate 73.94
    n-propanol 23.07
    acetone 93.72
    n-butanol 25.19
    acetonitrile 100.82
    DMF 185.31
    toluene 122.39
    isobutanol 19.03
    1,4-dioxane 124.81
    methyl acetate 73.46
    THF 163.54
    2-butanone 69.53
    n-pentanol 15.05
    sec-butanol 10.27
    n-hexane 0.74
    ethylene glycol 25.66
    NMP 160.56
    cyclohexane 4.39
    DMSO 113.53
    n-butyl acetate 48.18
    n-octanol 16.56
    chloroform 384.96
    n-propyl acetate 47.13
    acetic acid 100.76
    dichloromethane 298.29
    cyclohexanone 151.26
    propylene glycol 11.78
    isopropyl acetate 58.49
    DMAc 128.06
    2-ethoxyethanol 53.3
    isopentanol 27.09
    n-heptane 1.46
    ethyl formate 74.19
    1,2-dichloroethane 130.12
    n-hexanol 25.89
    2-methoxyethanol 97.7
    isobutyl acetate 39.41
    tetrachloromethane 46.32
    n-pentyl acetate 42.0
    transcutol 135.9
    n-heptanol 22.37
    ethylbenzene 35.6
    MIBK 58.37
    2-propoxyethanol 84.2
    tert-butanol 20.82
    MTBE 12.34
    2-butoxyethanol 56.63
    propionic acid 48.9
    o-xylene 61.65
    formic acid 92.64
    diethyl ether 23.72
    m-xylene 84.21
    p-xylene 51.52
    chlorobenzene 154.21
    dimethyl carbonate 74.38
    n-octane 0.91
    formamide 133.18
    cyclopentanone 187.65
    2-pentanone 65.74
    anisole 70.54
    cyclopentyl methyl ether 67.53
    gamma-butyrolactone 223.22
    1-methoxy-2-propanol 67.23
    pyridine 208.51
    3-pentanone 57.15
    furfural 258.38
    n-dodecane 1.43
    diethylene glycol 90.0
    diisopropyl ether 12.5
    tert-amyl alcohol 10.63
    acetylacetone 123.08
    n-hexadecane 1.74
    acetophenone 96.39
    methyl propionate 70.44
    isopentyl acetate 51.96
    trichloroethylene 350.33
    n-nonanol 18.65
    cyclohexanol 32.2
    benzyl alcohol 74.65
    2-ethylhexanol 20.19
    isooctanol 21.04
    dipropyl ether 18.62
    1,2-dichlorobenzene 144.13
    ethyl lactate 40.4
    propylene carbonate 128.64
    n-methylformamide 113.35
    2-pentanol 14.1
    n-pentane 1.38
    1-propoxy-2-propanol 48.81
    1-methoxy-2-propyl acetate 77.35
    2-(2-methoxypropoxy) propanol 57.57
    mesitylene 45.04
    ε-caprolactone 123.37
    p-cymene 27.57
    epichlorohydrin 206.78
    1,1,1-trichloroethane 119.68
    2-aminoethanol 32.12
    morpholine-4-carbaldehyde 205.01
    sulfolane 181.96
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 67.57
    n-hexyl acetate 47.55
    isooctane 1.68
    2-(2-butoxyethoxy)ethanol 65.57
    sec-butyl acetate 36.84
    tert-butyl acetate 52.36
    decalin 3.66
    glycerin 41.9
    diglyme 132.46
    acrylic acid 76.25
    isopropyl myristate 24.23
    n-butyric acid 76.94
    acetyl acetate 98.65
    di(2-ethylhexyl) phthalate 37.04
    ethyl propionate 47.69
    nitromethane 216.27
    1,2-diethoxyethane 40.79
    benzonitrile 144.93
    trioctyl phosphate 24.96
    1-bromopropane 40.78
    gamma-valerolactone 248.4
    n-decanol 13.98
    triethyl phosphate 32.13
    4-methyl-2-pentanol 17.31
    propionitrile 69.62
    vinylene carbonate 174.71
    1,1,2-trichlorotrifluoroethane 142.21
    DMS 69.74
    cumene 26.87
    2-octanol 12.63
    2-hexanone 38.45
    octyl acetate 28.49
    limonene 25.94
    1,2-dimethoxyethane 87.16
    ethyl orthosilicate 29.52
    tributyl phosphate 27.0
    diacetone alcohol 58.12
    N,N-dimethylaniline 50.93
    acrylonitrile 133.93
    aniline 106.2
    1,3-propanediol 46.97
    bromobenzene 167.48
    dibromomethane 149.72
    1,1,2,2-tetrachloroethane 198.57
    2-methyl-cyclohexyl acetate 46.29
    tetrabutyl urea 35.19
    diisobutyl methanol 15.46
    2-phenylethanol 76.44
    styrene 44.41
    dioctyl adipate 38.15
    dimethyl sulfate 108.51
    ethyl butyrate 45.11
    methyl lactate 55.2
    butyl lactate 41.48
    diethyl carbonate 40.6
    propanediol butyl ether 38.7
    triethyl orthoformate 36.59
    p-tert-butyltoluene 24.15
    methyl 4-tert-butylbenzoate 72.43
    morpholine 104.48
    tert-butylamine 12.1
    n-dodecanol 10.81
    dimethoxymethane 126.93
    ethylene carbonate 129.89
    cyrene 83.5
    2-ethoxyethyl acetate 70.38
    2-ethylhexyl acetate 41.17
    1,2,4-trichlorobenzene 147.48
    4-methylpyridine 181.65
    dibutyl ether 14.48
    2,6-dimethyl-4-heptanol 15.46
    DEF 74.18
    dimethyl isosorbide 109.84
    tetrachloroethylene 152.8
    eugenol 76.72
    triacetin 71.93
    span 80 44.97
    1,4-butanediol 20.73
    1,1-dichloroethane 108.96
    2-methyl-1-pentanol 17.14
    methyl formate 111.54
    2-methyl-1-butanol 18.58
    n-decane 2.22
    butyronitrile 61.44
    3,7-dimethyl-1-octanol 19.77
    1-chlorooctane 11.59
    1-chlorotetradecane 5.5
    n-nonane 1.59
    undecane 1.75
    tert-butylcyclohexane 2.77
    cyclooctane 2.15
    cyclopentanol 35.49
    tetrahydropyran 64.6
    tert-amyl methyl ether 11.92
    2,5,8-trioxanonane 93.8
    1-hexene 4.0
    2-isopropoxyethanol 39.41
    2,2,2-trifluoroethanol 86.73
    methyl butyrate 56.01

    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