(6aR,11aR)-6a,11a-Dihydro-4,10-bis(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol

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  • Identifiers

    CAS number
    119269-76-0

    Molecular formula
    C25H28O4

    SMILES
    CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4CC=C(C)C)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 54.02%
    Phenolic 41.87%
    Sweet 31.84%
    Woody 27.05%
    Smoky 26.43%
    Herbal 25.98%
    Balsamic 25.16%
    Fruity 23.44%
    Warm 21.92%
    Animal 21.02%

     

    Flavor
    Bitter 81.08%
    Cedarleaf 19.8%
    Parsley 19.58%
    Lovage 19.47%
    Basil 18.06%
    Thymol 17.77%
    Eugenol 17.74%
    Outdoor 17.71%
    Ripe apricot 17.62%
    Heather 17.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    8.85 (weak base)

    Molecular weight
    392.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1092°C

    Flash point

    • 233.32 ˚C est.

  • Synonyms

    • CHEBI:65862
    • (6aR,11aR)-4,10-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
    • (6aR,11aR)-4,10-bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol
    • (6aR,11aR)-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol
    • (6aR,11aR)-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
    • RefChem:906249
    • GlyTouCan:G47639GO
    • G47639GO
    • (6aR,11aR)-6a,11a-Dihydro-4,10-bis(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol
    • 119269-76-0
    • 4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol
    • Erybraedin A
    • 4-Prenylphaseollidin
    • (6aR,11aR-cis)-6a,11a-dihydro-4,10-bis(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol
    • CHEMBL564141
    • SCHEMBL29572007
    • 4-(gamma,gamma-Dimethylallyl)-phaseollidin
    • Q27134354
    • 119269-76-0

  • Applications

    For (6aR,11aR)-6a,11a-Dihydro-4,10-bis(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol (CAS 119269-76-0), real-world applications are primarily in pharmaceutical and chemical synthesis contexts, where it serves as a chemical intermediate and a chiral building block for the preparation of benzofused chromene derivatives and other polycyclic scaffolds. It may be considered a precursor or starting material in fragrance and cosmetic formulation research, supporting fragrance chemistry and product development. The compound is also used in research laboratories as a scaffold for SAR studies and library construction of related heterocycles. When used in industry, it should be handled in accordance with local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.73
    methanol 3.7
    isopropanol 4.74
    water 0.02
    ethyl acetate 50.35
    n-propanol 6.75
    acetone 37.26
    n-butanol 8.52
    acetonitrile 10.68
    DMF 44.46
    toluene 35.41
    isobutanol 6.47
    1,4-dioxane 70.67
    methyl acetate 39.64
    THF 168.25
    2-butanone 47.41
    n-pentanol 9.73
    sec-butanol 5.79
    n-hexane 1.21
    ethylene glycol 1.22
    NMP 82.42
    cyclohexane 2.26
    DMSO 39.32
    n-butyl acetate 47.49
    n-octanol 11.1
    chloroform 245.23
    n-propyl acetate 40.07
    acetic acid 35.21
    dichloromethane 170.41
    cyclohexanone 96.64
    propylene glycol 2.52
    isopropyl acetate 47.69
    DMAc 134.49
    2-ethoxyethanol 24.23
    isopentanol 13.1
    n-heptane 1.6
    ethyl formate 19.62
    1,2-dichloroethane 82.16
    n-hexanol 14.25
    2-methoxyethanol 27.44
    isobutyl acetate 37.76
    tetrachloromethane 16.67
    n-pentyl acetate 48.35
    transcutol 178.71
    n-heptanol 12.87
    ethylbenzene 14.94
    MIBK 41.19
    2-propoxyethanol 55.42
    tert-butanol 10.14
    MTBE 21.41
    2-butoxyethanol 43.07
    propionic acid 19.28
    o-xylene 18.66
    formic acid 7.01
    diethyl ether 22.18
    m-xylene 22.41
    p-xylene 21.93
    chlorobenzene 51.02
    dimethyl carbonate 44.05
    n-octane 0.98
    formamide 12.28
    cyclopentanone 112.03
    2-pentanone 45.28
    anisole 39.9
    cyclopentyl methyl ether 60.03
    gamma-butyrolactone 114.64
    1-methoxy-2-propanol 29.75
    pyridine 71.06
    3-pentanone 44.53
    furfural 92.32
    n-dodecane 1.09
    diethylene glycol 26.51
    diisopropyl ether 11.03
    tert-amyl alcohol 10.02
    acetylacetone 82.97
    n-hexadecane 1.34
    acetophenone 50.52
    methyl propionate 46.88
    isopentyl acetate 55.04
    trichloroethylene 252.54
    n-nonanol 13.91
    cyclohexanol 13.83
    benzyl alcohol 26.87
    2-ethylhexanol 15.36
    isooctanol 14.38
    dipropyl ether 24.61
    1,2-dichlorobenzene 57.05
    ethyl lactate 22.7
    propylene carbonate 69.53
    n-methylformamide 14.09
    2-pentanol 7.09
    n-pentane 0.98
    1-propoxy-2-propanol 42.04
    1-methoxy-2-propyl acetate 82.92
    2-(2-methoxypropoxy) propanol 56.22
    mesitylene 12.81
    ε-caprolactone 90.03
    p-cymene 13.31
    epichlorohydrin 161.67
    1,1,1-trichloroethane 91.9
    2-aminoethanol 3.31
    morpholine-4-carbaldehyde 117.49
    sulfolane 125.66
    2,2,4-trimethylpentane 1.33
    2-methyltetrahydrofuran 70.05
    n-hexyl acetate 49.79
    isooctane 1.09
    2-(2-butoxyethoxy)ethanol 69.94
    sec-butyl acetate 36.79
    tert-butyl acetate 54.04
    decalin 2.47
    glycerin 7.61
    diglyme 139.82
    acrylic acid 20.95
    isopropyl myristate 25.08
    n-butyric acid 37.45
    acetyl acetate 58.82
    di(2-ethylhexyl) phthalate 28.15
    ethyl propionate 42.27
    nitromethane 71.37
    1,2-diethoxyethane 62.45
    benzonitrile 29.38
    trioctyl phosphate 19.84
    1-bromopropane 32.93
    gamma-valerolactone 178.1
    n-decanol 10.32
    triethyl phosphate 30.24
    4-methyl-2-pentanol 9.99
    propionitrile 13.24
    vinylene carbonate 71.66
    1,1,2-trichlorotrifluoroethane 102.99
    DMS 59.88
    cumene 11.63
    2-octanol 8.87
    2-hexanone 39.06
    octyl acetate 29.78
    limonene 14.88
    1,2-dimethoxyethane 65.72
    ethyl orthosilicate 30.36
    tributyl phosphate 24.81
    diacetone alcohol 47.63
    N,N-dimethylaniline 28.92
    acrylonitrile 19.93
    aniline 30.81
    1,3-propanediol 8.97
    bromobenzene 63.08
    dibromomethane 93.58
    1,1,2,2-tetrachloroethane 177.19
    2-methyl-cyclohexyl acetate 46.49
    tetrabutyl urea 33.61
    diisobutyl methanol 11.97
    2-phenylethanol 36.75
    styrene 18.3
    dioctyl adipate 42.4
    dimethyl sulfate 71.75
    ethyl butyrate 40.32
    methyl lactate 27.27
    butyl lactate 35.91
    diethyl carbonate 31.88
    propanediol butyl ether 28.68
    triethyl orthoformate 40.88
    p-tert-butyltoluene 13.47
    methyl 4-tert-butylbenzoate 59.61
    morpholine 62.88
    tert-butylamine 5.69
    n-dodecanol 7.88
    dimethoxymethane 61.91
    ethylene carbonate 59.58
    cyrene 58.66
    2-ethoxyethyl acetate 82.65
    2-ethylhexyl acetate 45.22
    1,2,4-trichlorobenzene 76.33
    4-methylpyridine 65.75
    dibutyl ether 22.22
    2,6-dimethyl-4-heptanol 11.97
    DEF 53.01
    dimethyl isosorbide 115.56
    tetrachloroethylene 95.65
    eugenol 50.3
    triacetin 75.42
    span 80 41.03
    1,4-butanediol 3.96
    1,1-dichloroethane 70.64
    2-methyl-1-pentanol 14.26
    methyl formate 17.17
    2-methyl-1-butanol 10.08
    n-decane 1.93
    butyronitrile 13.34
    3,7-dimethyl-1-octanol 15.07
    1-chlorooctane 9.91
    1-chlorotetradecane 4.5
    n-nonane 1.48
    undecane 1.38
    tert-butylcyclohexane 2.26
    cyclooctane 1.24
    cyclopentanol 14.05
    tetrahydropyran 53.88
    tert-amyl methyl ether 19.63
    2,5,8-trioxanonane 102.65
    1-hexene 5.47
    2-isopropoxyethanol 26.54
    2,2,2-trifluoroethanol 16.62
    methyl butyrate 46.16

    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