(6aR,12aR)-2,3-Dimethoxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol

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  • Identifiers

    CAS number
    83159-18-6

    Molecular formula
    C18H16O7

    SMILES
    COC1=C(C=C2C(=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 50.15%
    Sweet 42.88%
    Spicy 40.18%
    Phenolic 39.09%
    Powdery 32.78%
    Balsamic 30.52%
    Odorless 29.33%
    Creamy 27.6%
    Smoky 25.95%
    Floral 24.56%

     

    Flavor
    Bitter 91.9%
    Bland 23.57%
    Sweet-like 19.82%
    Parsley 19.41%
    Eugenol 19.0%
    Cedarleaf 18.92%
    Ripe apricot 17.47%
    Naphthalic 17.43%
    Cereal 17.27%
    Red fruit 17.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    5.61 (weak acid)

    Molecular weight
    344.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    696°C

    Flash point

    • 217.8 ˚C est.

  • Synonyms

    • DTXSID901126977
    • (6aR,12aR)-2,3-Dimethoxy-6H,9H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol
    • (6aR,12aR)-2,3-Dimethoxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol
    • 83159-18-6
    • 83159-18-6

  • Applications

    Used as a synthetic intermediate in the preparation of pharmaceutical and agrochemical compounds; may serve as a fragrance component or odorant in perfumery; can function as a building block for specialty chemicals in industrial manufacturing; may appear as an ingredient or intermediate in cosmetic and personal care formulations; and provides a potential building block for polymers or functional materials in materials science research. For reference, the chemical name is (6aR,12aR)-2,3-Dimethoxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol and CAS 83159-18-6.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.97
    methanol 1.52
    isopropanol 1.16
    water 0.1
    ethyl acetate 14.32
    n-propanol 1.1
    acetone 14.21
    n-butanol 1.2
    acetonitrile 14.23
    DMF 30.18
    toluene 2.26
    isobutanol 0.96
    1,4-dioxane 20.65
    methyl acetate 13.01
    THF 28.26
    2-butanone 8.78
    n-pentanol 0.97
    sec-butanol 0.83
    n-hexane 0.06
    ethylene glycol 2.85
    NMP 30.39
    cyclohexane 0.34
    DMSO 57.91
    n-butyl acetate 7.47
    n-octanol 2.44
    chloroform 22.17
    n-propyl acetate 9.12
    acetic acid 29.89
    dichloromethane 23.47
    cyclohexanone 18.33
    propylene glycol 0.89
    isopropyl acetate 12.01
    DMAc 51.27
    2-ethoxyethanol 10.17
    isopentanol 1.76
    n-heptane 0.25
    ethyl formate 9.63
    1,2-dichloroethane 13.23
    n-hexanol 1.53
    2-methoxyethanol 16.18
    isobutyl acetate 6.47
    tetrachloromethane 2.88
    n-pentyl acetate 7.96
    transcutol 29.9
    n-heptanol 2.44
    ethylbenzene 1.33
    MIBK 7.25
    2-propoxyethanol 15.6
    tert-butanol 2.34
    MTBE 2.32
    2-butoxyethanol 11.12
    propionic acid 6.59
    o-xylene 2.2
    formic acid 18.26
    diethyl ether 3.56
    m-xylene 1.85
    p-xylene 2.24
    chlorobenzene 4.37
    dimethyl carbonate 22.85
    n-octane 0.18
    formamide 31.17
    cyclopentanone 26.05
    2-pentanone 7.91
    anisole 6.52
    cyclopentyl methyl ether 8.14
    gamma-butyrolactone 41.56
    1-methoxy-2-propanol 9.82
    pyridine 16.22
    3-pentanone 8.06
    furfural 41.34
    n-dodecane 0.25
    diethylene glycol 20.01
    diisopropyl ether 1.86
    tert-amyl alcohol 1.56
    acetylacetone 30.65
    n-hexadecane 0.31
    acetophenone 11.97
    methyl propionate 12.98
    isopentyl acetate 8.52
    trichloroethylene 35.36
    n-nonanol 3.15
    cyclohexanol 2.38
    benzyl alcohol 5.52
    2-ethylhexanol 2.04
    isooctanol 2.7
    dipropyl ether 4.57
    1,2-dichlorobenzene 6.88
    ethyl lactate 7.85
    propylene carbonate 20.57
    n-methylformamide 13.7
    2-pentanol 0.92
    n-pentane 0.07
    1-propoxy-2-propanol 10.02
    1-methoxy-2-propyl acetate 20.31
    2-(2-methoxypropoxy) propanol 15.85
    mesitylene 1.45
    ε-caprolactone 19.43
    p-cymene 2.19
    epichlorohydrin 36.12
    1,1,1-trichloroethane 10.65
    2-aminoethanol 2.17
    morpholine-4-carbaldehyde 48.05
    sulfolane 49.64
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 8.63
    n-hexyl acetate 8.99
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 16.37
    sec-butyl acetate 6.84
    tert-butyl acetate 13.43
    decalin 0.27
    glycerin 6.8
    diglyme 40.89
    acrylic acid 12.14
    isopropyl myristate 5.34
    n-butyric acid 8.84
    acetyl acetate 27.69
    di(2-ethylhexyl) phthalate 6.37
    ethyl propionate 10.75
    nitromethane 85.34
    1,2-diethoxyethane 10.56
    benzonitrile 9.79
    trioctyl phosphate 4.81
    1-bromopropane 2.43
    gamma-valerolactone 50.2
    n-decanol 2.37
    triethyl phosphate 9.65
    4-methyl-2-pentanol 1.35
    propionitrile 7.79
    vinylene carbonate 27.72
    1,1,2-trichlorotrifluoroethane 42.34
    DMS 15.12
    cumene 1.23
    2-octanol 1.66
    2-hexanone 6.3
    octyl acetate 6.29
    limonene 2.41
    1,2-dimethoxyethane 26.76
    ethyl orthosilicate 8.04
    tributyl phosphate 5.73
    diacetone alcohol 13.24
    N,N-dimethylaniline 5.45
    acrylonitrile 17.27
    aniline 4.56
    1,3-propanediol 4.72
    bromobenzene 4.62
    dibromomethane 9.65
    1,1,2,2-tetrachloroethane 20.87
    2-methyl-cyclohexyl acetate 9.64
    tetrabutyl urea 9.05
    diisobutyl methanol 2.09
    2-phenylethanol 6.74
    styrene 1.65
    dioctyl adipate 9.84
    dimethyl sulfate 41.36
    ethyl butyrate 10.56
    methyl lactate 11.45
    butyl lactate 7.15
    diethyl carbonate 10.75
    propanediol butyl ether 6.13
    triethyl orthoformate 10.69
    p-tert-butyltoluene 2.01
    methyl 4-tert-butylbenzoate 15.21
    morpholine 16.18
    tert-butylamine 0.91
    n-dodecanol 1.86
    dimethoxymethane 26.69
    ethylene carbonate 23.45
    cyrene 18.97
    2-ethoxyethyl acetate 15.48
    2-ethylhexyl acetate 6.64
    1,2,4-trichlorobenzene 9.16
    4-methylpyridine 10.12
    dibutyl ether 3.85
    2,6-dimethyl-4-heptanol 2.09
    DEF 16.6
    dimethyl isosorbide 32.22
    tetrachloroethylene 15.46
    eugenol 14.76
    triacetin 20.14
    span 80 9.07
    1,4-butanediol 1.96
    1,1-dichloroethane 6.57
    2-methyl-1-pentanol 1.34
    methyl formate 15.56
    2-methyl-1-butanol 1.2
    n-decane 0.43
    butyronitrile 5.17
    3,7-dimethyl-1-octanol 2.93
    1-chlorooctane 1.68
    1-chlorotetradecane 0.91
    n-nonane 0.31
    undecane 0.32
    tert-butylcyclohexane 0.18
    cyclooctane 0.18
    cyclopentanol 2.76
    tetrahydropyran 7.25
    tert-amyl methyl ether 2.36
    2,5,8-trioxanonane 32.36
    1-hexene 0.24
    2-isopropoxyethanol 7.84
    2,2,2-trifluoroethanol 22.47
    methyl butyrate 11.28

    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