(6aR,11aR)-6a,11a-Dihydro-10-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol

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  • Identifiers

    CAS number
    78859-49-1

    Molecular formula
    C20H20O5

    SMILES
    CC(=C)[C@H](CC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 44.31%
    Odorless 43.18%
    Vanilla 35.83%
    Spicy 34.17%
    Phenolic 31.28%
    Balsamic 27.02%
    Creamy 23.09%
    Powdery 20.92%
    Smoky 20.56%
    Bitter 20.4%

     

    Flavor
    Bitter 94.11%
    Bland 25.68%
    Odorless 24.65%
    Sweet-like 21.18%
    Cedarleaf 19.86%
    Parsley 18.85%
    Lovage 18.73%
    Nitrile 17.93%
    Very strong 17.66%
    Ripe apricot 17.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    9.43 (weak base)

    Molecular weight
    340.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1004°C

    Flash point

    • 253.63 ˚C est.

  • Synonyms

    • DTXSID701108713
    • (6aR,11aR)-6a,11a-Dihydro-10-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol
    • 78859-49-1
    • 78859-49-1

  • Applications

    (6aR,11aR)-6a,11a-Dihydro-10-[(2S)-2-hydroxy-3-methyl-3-buten-1-yl]-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol (CAS 78859-49-1) has several practical applications as a versatile chemical intermediate and functional additive: it serves as an intermediate in organic synthesis for polyphenolic and natural product-like scaffolds; in cosmetics and personal care it acts as an antioxidant and stabilizer for formulations; in perfumery it can function as a fragrance intermediate or aroma precursor; in pharmaceutical development it is explored as a chiral building block for synthetic routes to bioactive compounds; and in polymers and coatings it provides antioxidant protection to improve durability and aging resistance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.15
    methanol 35.59
    isopropanol 14.31
    water 0.27
    ethyl acetate 38.87
    n-propanol 11.41
    acetone 70.09
    n-butanol 13.41
    acetonitrile 28.76
    DMF 57.11
    toluene 3.22
    isobutanol 6.84
    1,4-dioxane 87.91
    methyl acetate 32.0
    THF 194.76
    2-butanone 34.14
    n-pentanol 8.69
    sec-butanol 5.51
    n-hexane 0.05
    ethylene glycol 16.51
    NMP 14.85
    cyclohexane 0.23
    DMSO 153.71
    n-butyl acetate 16.05
    n-octanol 9.01
    chloroform 29.1
    n-propyl acetate 18.36
    acetic acid 101.62
    dichloromethane 16.23
    cyclohexanone 42.67
    propylene glycol 13.87
    isopropyl acetate 33.63
    DMAc 108.85
    2-ethoxyethanol 78.48
    isopentanol 15.07
    n-heptane 0.26
    ethyl formate 25.03
    1,2-dichloroethane 13.64
    n-hexanol 8.02
    2-methoxyethanol 152.21
    isobutyl acetate 14.58
    tetrachloromethane 1.84
    n-pentyl acetate 17.15
    transcutol 264.2
    n-heptanol 9.71
    ethylbenzene 1.88
    MIBK 28.75
    2-propoxyethanol 78.37
    tert-butanol 22.24
    MTBE 8.2
    2-butoxyethanol 46.41
    propionic acid 22.05
    o-xylene 2.49
    formic acid 54.96
    diethyl ether 9.02
    m-xylene 3.13
    p-xylene 2.99
    chlorobenzene 5.85
    dimethyl carbonate 40.58
    n-octane 0.21
    formamide 87.73
    cyclopentanone 53.03
    2-pentanone 33.63
    anisole 14.21
    cyclopentyl methyl ether 20.68
    gamma-butyrolactone 62.54
    1-methoxy-2-propanol 99.91
    pyridine 30.88
    3-pentanone 17.25
    furfural 58.98
    n-dodecane 0.41
    diethylene glycol 98.05
    diisopropyl ether 3.28
    tert-amyl alcohol 8.13
    acetylacetone 98.07
    n-hexadecane 0.49
    acetophenone 19.48
    methyl propionate 29.27
    isopentyl acetate 19.51
    trichloroethylene 42.78
    n-nonanol 10.84
    cyclohexanol 9.08
    benzyl alcohol 18.43
    2-ethylhexanol 5.54
    isooctanol 9.44
    dipropyl ether 8.21
    1,2-dichlorobenzene 6.65
    ethyl lactate 21.32
    propylene carbonate 30.14
    n-methylformamide 38.34
    2-pentanol 6.58
    n-pentane 0.07
    1-propoxy-2-propanol 41.81
    1-methoxy-2-propyl acetate 47.63
    2-(2-methoxypropoxy) propanol 50.68
    mesitylene 2.42
    ε-caprolactone 33.26
    p-cymene 2.64
    epichlorohydrin 90.97
    1,1,1-trichloroethane 10.55
    2-aminoethanol 19.77
    morpholine-4-carbaldehyde 79.3
    sulfolane 58.08
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 22.54
    n-hexyl acetate 20.39
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 83.22
    sec-butyl acetate 14.03
    tert-butyl acetate 38.3
    decalin 0.26
    glycerin 52.59
    diglyme 158.53
    acrylic acid 29.5
    isopropyl myristate 11.52
    n-butyric acid 46.31
    acetyl acetate 48.59
    di(2-ethylhexyl) phthalate 14.08
    ethyl propionate 18.41
    nitromethane 190.64
    1,2-diethoxyethane 46.99
    benzonitrile 15.13
    trioctyl phosphate 10.81
    1-bromopropane 2.74
    gamma-valerolactone 123.99
    n-decanol 8.28
    triethyl phosphate 11.83
    4-methyl-2-pentanol 8.39
    propionitrile 19.37
    vinylene carbonate 34.71
    1,1,2-trichlorotrifluoroethane 87.13
    DMS 25.46
    cumene 1.73
    2-octanol 5.99
    2-hexanone 17.7
    octyl acetate 14.05
    limonene 2.86
    1,2-dimethoxyethane 113.98
    ethyl orthosilicate 11.54
    tributyl phosphate 11.63
    diacetone alcohol 60.39
    N,N-dimethylaniline 9.01
    acrylonitrile 33.57
    aniline 11.39
    1,3-propanediol 57.98
    bromobenzene 4.8
    dibromomethane 6.29
    1,1,2,2-tetrachloroethane 33.49
    2-methyl-cyclohexyl acetate 14.97
    tetrabutyl urea 17.52
    diisobutyl methanol 6.18
    2-phenylethanol 18.17
    styrene 2.3
    dioctyl adipate 18.69
    dimethyl sulfate 50.07
    ethyl butyrate 14.85
    methyl lactate 38.88
    butyl lactate 21.01
    diethyl carbonate 12.88
    propanediol butyl ether 39.81
    triethyl orthoformate 15.9
    p-tert-butyltoluene 2.75
    methyl 4-tert-butylbenzoate 27.62
    morpholine 73.99
    tert-butylamine 4.55
    n-dodecanol 6.37
    dimethoxymethane 122.08
    ethylene carbonate 32.06
    cyrene 40.3
    2-ethoxyethyl acetate 41.49
    2-ethylhexyl acetate 12.12
    1,2,4-trichlorobenzene 10.64
    4-methylpyridine 17.68
    dibutyl ether 10.89
    2,6-dimethyl-4-heptanol 6.18
    DEF 28.34
    dimethyl isosorbide 71.3
    tetrachloroethylene 17.98
    eugenol 31.65
    triacetin 38.04
    span 80 32.92
    1,4-butanediol 16.33
    1,1-dichloroethane 9.93
    2-methyl-1-pentanol 8.91
    methyl formate 42.5
    2-methyl-1-butanol 7.53
    n-decane 0.62
    butyronitrile 14.8
    3,7-dimethyl-1-octanol 9.85
    1-chlorooctane 3.04
    1-chlorotetradecane 1.62
    n-nonane 0.42
    undecane 0.49
    tert-butylcyclohexane 0.21
    cyclooctane 0.15
    cyclopentanol 10.08
    tetrahydropyran 27.06
    tert-amyl methyl ether 5.74
    2,5,8-trioxanonane 115.0
    1-hexene 0.34
    2-isopropoxyethanol 42.01
    2,2,2-trifluoroethanol 32.87
    methyl butyrate 22.46

    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