6H-Benzofuro(3,2-C)furo(3,2-g)(1)benzopyran-9-ol, 6a,11a-dihydro-, (6ar-cis)-

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  • Identifiers

    CAS number
    53766-53-3

    Molecular formula
    C17H12O4

    SMILES
    C1[C@@H]2[C@H](C3=C(O1)C=C4C(=C3)C=CO4)OC5=C2C=CC(=C5)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 50.22%
    Sweet 46.93%
    Spicy 34.98%
    Vanilla 31.06%
    Animal 26.21%
    Smoky 24.9%
    Aromatic 23.86%
    Medicinal 22.94%
    Creamy 22.07%
    Powdery 22.0%

     

    Flavor
    Bitter 96.81%
    Cedarleaf 18.13%
    Very strong 18.04%
    Sweet-like 17.91%
    Indole 17.87%
    Cereal 17.76%
    Moth ball 17.22%
    Parsley 17.21%
    Lovage 17.12%
    Naphthalic 17.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.53 (neutral)

    Molecular weight
    280.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    598°C

    Flash point

    • 236.22 ˚C est.

  • Synonyms

    • Neodunol
    • (-)-Neodunol
    • Neodunol, (-)-
    • HD64NX2E59
    • UNII-HD64NX2E59
    • 53766-53-3
    • 6H-Benzofuro(3,2-C)furo(3,2-g)(1)benzopyran-9-ol, 6a,11a-dihydro-, (6aR,11aR)-
    • 6H-Benzofuro(3,2-C)furo(3,2-g)(1)benzopyran-9-ol, 6a,11a-dihydro-, (6ar-cis)-
    • DTXSID001145562
    • Q27279870
    • (6aR,11aR)-6a,11a-Dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol
    • (6aR,11aR)-6a,11a-Dihydro-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-9-ol
    • 53766-53-3

  • Applications

    Chemical name: 6H-Benzofuro(3,2-C)furo(3,2-g)(1)benzopyran-9-ol, 6a,11a-dihydro-, (6ar-cis)-; CAS number: 53766-53-3 may be used as an intermediate or building block in pharmaceutical and agrochemical synthesis, serving as a polycyclic phenolic scaffold for developing heterocyclic drug candidates in pharmaceuticals and related therapeutics. It is commonly evaluated as a precursor for the synthesis of more complex polycyclic compounds, and may be used in the production of dyes or pigments, as well as a starting point for polymer-related applications such as antioxidants or stabilizing additives in plastics and coatings, subject to formulation constraints and local regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.65
    methanol 6.15
    isopropanol 6.31
    water 0.04
    ethyl acetate 15.26
    n-propanol 5.54
    acetone 23.33
    n-butanol 6.93
    acetonitrile 14.98
    DMF 22.36
    toluene 6.65
    isobutanol 5.13
    1,4-dioxane 59.87
    methyl acetate 18.03
    THF 87.62
    2-butanone 23.31
    n-pentanol 7.36
    sec-butanol 3.69
    n-hexane 0.06
    ethylene glycol 8.54
    NMP 7.51
    cyclohexane 0.24
    DMSO 87.45
    n-butyl acetate 12.61
    n-octanol 5.35
    chloroform 19.22
    n-propyl acetate 14.01
    acetic acid 15.54
    dichloromethane 14.64
    cyclohexanone 28.11
    propylene glycol 6.12
    isopropyl acetate 16.13
    DMAc 48.63
    2-ethoxyethanol 41.0
    isopentanol 9.76
    n-heptane 0.33
    ethyl formate 12.02
    1,2-dichloroethane 13.73
    n-hexanol 6.6
    2-methoxyethanol 57.2
    isobutyl acetate 13.88
    tetrachloromethane 1.39
    n-pentyl acetate 11.68
    transcutol 175.26
    n-heptanol 5.57
    ethylbenzene 3.02
    MIBK 18.84
    2-propoxyethanol 42.72
    tert-butanol 9.33
    MTBE 5.94
    2-butoxyethanol 24.26
    propionic acid 9.24
    o-xylene 3.78
    formic acid 8.94
    diethyl ether 6.25
    m-xylene 4.58
    p-xylene 4.7
    chlorobenzene 7.39
    dimethyl carbonate 16.76
    n-octane 0.21
    formamide 19.45
    cyclopentanone 27.07
    2-pentanone 19.7
    anisole 14.39
    cyclopentyl methyl ether 15.29
    gamma-butyrolactone 28.98
    1-methoxy-2-propanol 42.28
    pyridine 30.55
    3-pentanone 14.4
    furfural 34.57
    n-dodecane 0.51
    diethylene glycol 53.35
    diisopropyl ether 2.95
    tert-amyl alcohol 4.9
    acetylacetone 37.23
    n-hexadecane 0.64
    acetophenone 17.32
    methyl propionate 15.21
    isopentyl acetate 15.67
    trichloroethylene 31.65
    n-nonanol 7.02
    cyclohexanol 8.24
    benzyl alcohol 17.76
    2-ethylhexanol 5.9
    isooctanol 6.07
    dipropyl ether 8.65
    1,2-dichlorobenzene 7.62
    ethyl lactate 13.01
    propylene carbonate 15.18
    n-methylformamide 15.49
    2-pentanol 4.59
    n-pentane 0.07
    1-propoxy-2-propanol 26.13
    1-methoxy-2-propyl acetate 30.05
    2-(2-methoxypropoxy) propanol 37.19
    mesitylene 2.97
    ε-caprolactone 21.86
    p-cymene 3.82
    epichlorohydrin 54.72
    1,1,1-trichloroethane 8.54
    2-aminoethanol 8.96
    morpholine-4-carbaldehyde 43.04
    sulfolane 28.75
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 17.41
    n-hexyl acetate 14.6
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 51.73
    sec-butyl acetate 11.4
    tert-butyl acetate 17.86
    decalin 0.38
    glycerin 22.98
    diglyme 102.09
    acrylic acid 12.15
    isopropyl myristate 10.34
    n-butyric acid 15.79
    acetyl acetate 17.38
    di(2-ethylhexyl) phthalate 10.6
    ethyl propionate 13.06
    nitromethane 41.48
    1,2-diethoxyethane 42.37
    benzonitrile 17.23
    trioctyl phosphate 7.3
    1-bromopropane 3.69
    gamma-valerolactone 58.03
    n-decanol 5.98
    triethyl phosphate 10.44
    4-methyl-2-pentanol 5.36
    propionitrile 15.62
    vinylene carbonate 19.22
    1,1,2-trichlorotrifluoroethane 42.62
    DMS 18.1
    cumene 2.65
    2-octanol 3.52
    2-hexanone 16.53
    octyl acetate 11.21
    limonene 4.21
    1,2-dimethoxyethane 68.0
    ethyl orthosilicate 10.11
    tributyl phosphate 9.37
    diacetone alcohol 27.4
    N,N-dimethylaniline 9.37
    acrylonitrile 25.94
    aniline 13.85
    1,3-propanediol 23.08
    bromobenzene 7.05
    dibromomethane 6.22
    1,1,2,2-tetrachloroethane 25.09
    2-methyl-cyclohexyl acetate 13.57
    tetrabutyl urea 14.32
    diisobutyl methanol 5.8
    2-phenylethanol 15.78
    styrene 3.64
    dioctyl adipate 15.85
    dimethyl sulfate 22.9
    ethyl butyrate 12.83
    methyl lactate 18.1
    butyl lactate 13.92
    diethyl carbonate 11.12
    propanediol butyl ether 20.87
    triethyl orthoformate 14.4
    p-tert-butyltoluene 3.58
    methyl 4-tert-butylbenzoate 19.53
    morpholine 46.24
    tert-butylamine 2.99
    n-dodecanol 5.12
    dimethoxymethane 57.36
    ethylene carbonate 18.01
    cyrene 26.04
    2-ethoxyethyl acetate 28.9
    2-ethylhexyl acetate 11.14
    1,2,4-trichlorobenzene 10.97
    4-methylpyridine 18.62
    dibutyl ether 10.45
    2,6-dimethyl-4-heptanol 5.8
    DEF 17.0
    dimethyl isosorbide 50.52
    tetrachloroethylene 13.89
    eugenol 21.21
    triacetin 26.14
    span 80 19.54
    1,4-butanediol 10.8
    1,1-dichloroethane 8.27
    2-methyl-1-pentanol 8.35
    methyl formate 14.43
    2-methyl-1-butanol 5.75
    n-decane 0.68
    butyronitrile 12.52
    3,7-dimethyl-1-octanol 7.92
    1-chlorooctane 3.12
    1-chlorotetradecane 2.05
    n-nonane 0.44
    undecane 0.58
    tert-butylcyclohexane 0.29
    cyclooctane 0.16
    cyclopentanol 7.6
    tetrahydropyran 22.0
    tert-amyl methyl ether 4.93
    2,5,8-trioxanonane 77.83
    1-hexene 0.46
    2-isopropoxyethanol 26.9
    2,2,2-trifluoroethanol 9.81
    methyl butyrate 15.42

    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