8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-

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  • Identifiers

    CAS number
    101365-02-0

    Molecular formula
    C34H22O9

    SMILES
    CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 61.61%
    Odorless 39.64%
    Burnt 28.9%
    Medicinal 27.3%
    Spicy 26.66%
    Smoky 26.48%
    Fruity 22.92%
    Animal 22.91%
    Balsamic 19.75%
    Sweet 19.2%

     

    Flavor
    Bitter 97.3%
    Bland 20.28%
    Odorless 19.67%
    Sweet-like 19.49%
    Cedarleaf 19.17%
    Very strong 18.9%
    Indole 18.73%
    Parsley 18.21%
    Nitrile 17.91%
    Lovage 17.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.4

    pKa est.
    9.43 (weak base)

    Molecular weight
    574.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2349°C

    Flash point

    • 349.47 ˚C est.

  • Synonyms

    • 101365-02-0
    • 8aH-Benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-
    • 8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-
    • RefChem:312383
    • SCHEMBL15400820
    • DTXSID101102131
    • 101365-02-0

  • Applications

    8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)- (CAS 101365-02-0) is used primarily as a synthetic intermediate and a chiral building block in pharmaceutical development. It may be evaluated as an antioxidant and stabilizer additive in polymers and coating formulations. It can serve as a fragrance intermediate or polyphenolic ingredient in cosmetics/personal care. It is also considered as a starting material for the synthesis of more complex bioactive compounds in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.53
    methanol 2.53
    isopropanol 0.64
    water 0.01
    ethyl acetate 1.08
    n-propanol 1.58
    acetone 1.8
    n-butanol 1.07
    acetonitrile 0.4
    DMF 21.11
    toluene 0.12
    isobutanol 0.6
    1,4-dioxane 5.08
    methyl acetate 1.79
    THF 13.36
    2-butanone 3.67
    n-pentanol 0.62
    sec-butanol 0.79
    n-hexane 0.0
    ethylene glycol 1.99
    NMP 13.78
    cyclohexane 0.0
    DMSO 24.4
    n-butyl acetate 0.88
    n-octanol 0.56
    chloroform 0.75
    n-propyl acetate 0.89
    acetic acid 5.99
    dichloromethane 0.54
    cyclohexanone 3.89
    propylene glycol 3.68
    isopropyl acetate 0.61
    DMAc 22.11
    2-ethoxyethanol 7.42
    isopentanol 0.52
    n-heptane 0.01
    ethyl formate 2.03
    1,2-dichloroethane 0.36
    n-hexanol 0.31
    2-methoxyethanol 20.11
    isobutyl acetate 0.36
    tetrachloromethane 0.04
    n-pentyl acetate 1.41
    transcutol 15.39
    n-heptanol 0.52
    ethylbenzene 0.05
    MIBK 0.57
    2-propoxyethanol 8.11
    tert-butanol 0.31
    MTBE 0.25
    2-butoxyethanol 5.63
    propionic acid 3.19
    o-xylene 0.05
    formic acid 5.78
    diethyl ether 0.37
    m-xylene 0.05
    p-xylene 0.05
    chlorobenzene 0.14
    dimethyl carbonate 2.11
    n-octane 0.0
    formamide 6.52
    cyclopentanone 8.01
    2-pentanone 1.65
    anisole 0.54
    cyclopentyl methyl ether 0.88
    gamma-butyrolactone 9.32
    1-methoxy-2-propanol 12.89
    pyridine 3.79
    3-pentanone 1.06
    furfural 9.3
    n-dodecane 0.01
    diethylene glycol 7.5
    diisopropyl ether 0.04
    tert-amyl alcohol 0.48
    acetylacetone 2.64
    n-hexadecane 0.01
    acetophenone 0.97
    methyl propionate 2.21
    isopentyl acetate 0.64
    trichloroethylene 1.74
    n-nonanol 0.66
    cyclohexanol 0.5
    benzyl alcohol 1.14
    2-ethylhexanol 0.17
    isooctanol 0.32
    dipropyl ether 0.39
    1,2-dichlorobenzene 0.11
    ethyl lactate 1.94
    propylene carbonate 2.6
    n-methylformamide 8.55
    2-pentanol 0.33
    n-pentane 0.0
    1-propoxy-2-propanol 5.12
    1-methoxy-2-propyl acetate 3.11
    2-(2-methoxypropoxy) propanol 5.53
    mesitylene 0.02
    ε-caprolactone 5.01
    p-cymene 0.04
    epichlorohydrin 8.64
    1,1,1-trichloroethane 0.12
    2-aminoethanol 3.4
    morpholine-4-carbaldehyde 22.3
    sulfolane 17.55
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 2.14
    n-hexyl acetate 1.58
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 8.15
    sec-butyl acetate 0.44
    tert-butyl acetate 0.59
    decalin 0.0
    glycerin 12.08
    diglyme 12.24
    acrylic acid 4.82
    isopropyl myristate 0.5
    n-butyric acid 3.34
    acetyl acetate 0.65
    di(2-ethylhexyl) phthalate 1.0
    ethyl propionate 0.8
    nitromethane 9.88
    1,2-diethoxyethane 2.07
    benzonitrile 0.55
    trioctyl phosphate 0.67
    1-bromopropane 0.13
    gamma-valerolactone 35.73
    n-decanol 0.41
    triethyl phosphate 0.48
    4-methyl-2-pentanol 0.14
    propionitrile 0.65
    vinylene carbonate 3.05
    1,1,2-trichlorotrifluoroethane 17.57
    DMS 1.4
    cumene 0.02
    2-octanol 0.31
    2-hexanone 1.05
    octyl acetate 0.98
    limonene 0.06
    1,2-dimethoxyethane 9.25
    ethyl orthosilicate 0.4
    tributyl phosphate 0.68
    diacetone alcohol 2.51
    N,N-dimethylaniline 0.29
    acrylonitrile 1.6
    aniline 0.62
    1,3-propanediol 5.93
    bromobenzene 0.08
    dibromomethane 0.18
    1,1,2,2-tetrachloroethane 1.4
    2-methyl-cyclohexyl acetate 0.58
    tetrabutyl urea 1.41
    diisobutyl methanol 0.09
    2-phenylethanol 0.81
    styrene 0.06
    dioctyl adipate 1.41
    dimethyl sulfate 4.08
    ethyl butyrate 0.81
    methyl lactate 6.06
    butyl lactate 3.01
    diethyl carbonate 0.48
    propanediol butyl ether 6.78
    triethyl orthoformate 0.93
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 1.73
    morpholine 8.5
    tert-butylamine 0.06
    n-dodecanol 0.24
    dimethoxymethane 8.52
    ethylene carbonate 1.93
    cyrene 5.61
    2-ethoxyethyl acetate 3.8
    2-ethylhexyl acetate 0.47
    1,2,4-trichlorobenzene 0.28
    4-methylpyridine 1.58
    dibutyl ether 0.46
    2,6-dimethyl-4-heptanol 0.09
    DEF 3.68
    dimethyl isosorbide 7.23
    tetrachloroethylene 0.63
    eugenol 2.75
    triacetin 2.96
    span 80 4.85
    1,4-butanediol 1.52
    1,1-dichloroethane 0.17
    2-methyl-1-pentanol 0.38
    methyl formate 6.03
    2-methyl-1-butanol 0.66
    n-decane 0.01
    butyronitrile 0.52
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.03
    tetrahydropyran 1.63
    tert-amyl methyl ether 0.31
    2,5,8-trioxanonane 8.32
    1-hexene 0.03
    2-isopropoxyethanol 2.84
    2,2,2-trifluoroethanol 1.93
    methyl butyrate 1.4

    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