(6aS,11aS)-9-methoxy-10-(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol

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  • Identifiers

    CAS number
    74515-47-2

    Molecular formula
    C21H22O5

    SMILES
    CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.37%
    Sweet 44.56%
    Phenolic 41.76%
    Vanilla 27.53%
    Balsamic 26.81%
    Smoky 26.35%
    Woody 23.75%
    Powdery 23.26%
    Animal 21.7%
    Warm 21.52%

     

    Flavor
    Bitter 87.8%
    Bland 21.9%
    Parsley 20.67%
    Cedarleaf 20.41%
    Lovage 19.65%
    Eugenol 18.8%
    Sweet-like 18.64%
    Ripe apricot 18.37%
    Red fruit 18.25%
    Carrot 18.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.5 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    773°C

    Flash point

    • 231.79 ˚C est.

  • Synonyms

    • Cristacarpin
    • 74515-47-2
    • Erythrabissin I
    • QJL3YN9QTA
    • (6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
    • 6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-
    • (6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-(1)benzofuro(3,2-c)chromene-3,6a-diol
    • 6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-
    • RefChem:906252
    • GlyTouCan:G86487NE
    • G86487NE
    • (6aS,11aS)-9-methoxy-10-(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol
    • Erythrabyssin I
    • CHEMBL454849
    • Crystacarpin
    • 6alpha-Hydroxyphaseollidin
    • CHEBI:3917
    • orb1682886
    • SCHEMBL4740053
    • DTXSID20996032
    • HY-N3642
    • BDBM50317430
    • LMPK12070114
    • AKOS040761540
    • FS-8617
    • DA-62503
    • CS-0023986
    • Q27106245
    • (6AR,11AS)-9-METHOXY-10-(3-METHYLBUT-2-ENYL)-6,11A-DIHYDRO-(1)BENZOFURO(3,2-C)CHROMENE-3,6A-DIOL
    • (6aS,11aS)-9-Methoxy-10-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol
    • 6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-buten-1-yl)-, (6aS,11aS)-
    • 9-Methoxy-10-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol
    • 74515-47-2

  • Applications

    CAS 74515-47-2, and its chemical name (6aS,11aS)-9-methoxy-10-(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, is a chiral benzofused diol that serves primarily as an organic synthesis intermediate. In practice it is used as a building block for assembling chiral benzofuran/chromene-type scaffolds, enabling SAR exploration in pharmaceutical and agrochemical research. It may also be evaluated as a fragrance or aroma ingredient in perfumery and cosmetics, owing to its polycyclic aroma-relevant framework. In polymer and coatings chemistry, the diol functionality provides a handle for crosslinking or further functionalization, making it suitable as a reactive monomer precursor for specialty polymers or UV-curable coatings after appropriate derivatization. Subject to local regulations and formulation limits, it can also appear in advanced materials or formulation workflows that require a stereochemically defined benzopyran-containing building block.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.75
    methanol 10.98
    isopropanol 8.84
    water 0.04
    ethyl acetate 48.46
    n-propanol 10.21
    acetone 53.44
    n-butanol 12.36
    acetonitrile 23.8
    DMF 71.41
    toluene 14.19
    isobutanol 9.43
    1,4-dioxane 75.09
    methyl acetate 41.42
    THF 131.54
    2-butanone 47.87
    n-pentanol 9.93
    sec-butanol 7.1
    n-hexane 0.4
    ethylene glycol 6.66
    NMP 66.73
    cyclohexane 1.48
    DMSO 99.71
    n-butyl acetate 31.36
    n-octanol 11.24
    chloroform 145.23
    n-propyl acetate 30.44
    acetic acid 85.65
    dichloromethane 90.69
    cyclohexanone 82.94
    propylene glycol 6.35
    isopropyl acetate 44.16
    DMAc 150.23
    2-ethoxyethanol 40.12
    isopentanol 17.42
    n-heptane 0.85
    ethyl formate 28.03
    1,2-dichloroethane 52.76
    n-hexanol 14.7
    2-methoxyethanol 66.73
    isobutyl acetate 29.19
    tetrachloromethane 9.86
    n-pentyl acetate 30.59
    transcutol 186.39
    n-heptanol 13.67
    ethylbenzene 6.65
    MIBK 38.25
    2-propoxyethanol 69.01
    tert-butanol 19.25
    MTBE 18.34
    2-butoxyethanol 48.08
    propionic acid 26.97
    o-xylene 9.7
    formic acid 29.37
    diethyl ether 20.16
    m-xylene 10.64
    p-xylene 10.15
    chlorobenzene 23.58
    dimethyl carbonate 50.85
    n-octane 0.57
    formamide 39.04
    cyclopentanone 87.2
    2-pentanone 43.36
    anisole 26.13
    cyclopentyl methyl ether 38.15
    gamma-butyrolactone 95.64
    1-methoxy-2-propanol 54.85
    pyridine 50.11
    3-pentanone 39.75
    furfural 91.64
    n-dodecane 0.92
    diethylene glycol 62.09
    diisopropyl ether 8.82
    tert-amyl alcohol 12.1
    acetylacetone 90.73
    n-hexadecane 1.12
    acetophenone 38.37
    methyl propionate 43.42
    isopentyl acetate 39.14
    trichloroethylene 144.63
    n-nonanol 13.87
    cyclohexanol 16.55
    benzyl alcohol 24.89
    2-ethylhexanol 13.33
    isooctanol 14.47
    dipropyl ether 15.65
    1,2-dichlorobenzene 29.17
    ethyl lactate 27.52
    propylene carbonate 59.06
    n-methylformamide 28.6
    2-pentanol 8.78
    n-pentane 0.49
    1-propoxy-2-propanol 44.51
    1-methoxy-2-propyl acetate 69.46
    2-(2-methoxypropoxy) propanol 58.78
    mesitylene 6.94
    ε-caprolactone 67.67
    p-cymene 9.27
    epichlorohydrin 115.36
    1,1,1-trichloroethane 50.79
    2-aminoethanol 9.41
    morpholine-4-carbaldehyde 124.4
    sulfolane 117.18
    2,2,4-trimethylpentane 0.82
    2-methyltetrahydrofuran 41.78
    n-hexyl acetate 35.74
    isooctane 0.7
    2-(2-butoxyethoxy)ethanol 71.25
    sec-butyl acetate 27.61
    tert-butyl acetate 49.25
    decalin 1.35
    glycerin 26.8
    diglyme 141.21
    acrylic acid 34.06
    isopropyl myristate 19.36
    n-butyric acid 47.75
    acetyl acetate 67.88
    di(2-ethylhexyl) phthalate 23.98
    ethyl propionate 32.78
    nitromethane 138.23
    1,2-diethoxyethane 48.52
    benzonitrile 32.22
    trioctyl phosphate 17.93
    1-bromopropane 18.42
    gamma-valerolactone 149.4
    n-decanol 10.44
    triethyl phosphate 26.1
    4-methyl-2-pentanol 11.15
    propionitrile 25.15
    vinylene carbonate 64.65
    1,1,2-trichlorotrifluoroethane 122.72
    DMS 47.53
    cumene 6.11
    2-octanol 8.31
    2-hexanone 30.24
    octyl acetate 23.26
    limonene 11.11
    1,2-dimethoxyethane 85.57
    ethyl orthosilicate 24.14
    tributyl phosphate 21.0
    diacetone alcohol 58.26
    N,N-dimethylaniline 19.66
    acrylonitrile 38.61
    aniline 23.55
    1,3-propanediol 24.52
    bromobenzene 24.79
    dibromomethane 49.34
    1,1,2,2-tetrachloroethane 107.45
    2-methyl-cyclohexyl acetate 34.73
    tetrabutyl urea 29.05
    diisobutyl methanol 10.91
    2-phenylethanol 32.59
    styrene 7.99
    dioctyl adipate 32.95
    dimethyl sulfate 80.66
    ethyl butyrate 29.2
    methyl lactate 42.85
    butyl lactate 30.07
    diethyl carbonate 27.21
    propanediol butyl ether 34.26
    triethyl orthoformate 30.35
    p-tert-butyltoluene 9.16
    methyl 4-tert-butylbenzoate 44.91
    morpholine 67.86
    tert-butylamine 8.1
    n-dodecanol 8.22
    dimethoxymethane 89.67
    ethylene carbonate 58.06
    cyrene 58.82
    2-ethoxyethyl acetate 55.32
    2-ethylhexyl acetate 29.43
    1,2,4-trichlorobenzene 39.04
    4-methylpyridine 42.74
    dibutyl ether 15.34
    2,6-dimethyl-4-heptanol 10.91
    DEF 53.47
    dimethyl isosorbide 93.48
    tetrachloroethylene 64.73
    eugenol 44.61
    triacetin 57.46
    span 80 39.09
    1,4-butanediol 8.14
    1,1-dichloroethane 41.42
    2-methyl-1-pentanol 13.51
    methyl formate 31.09
    2-methyl-1-butanol 12.19
    n-decane 1.44
    butyronitrile 21.94
    3,7-dimethyl-1-octanol 15.02
    1-chlorooctane 6.64
    1-chlorotetradecane 3.52
    n-nonane 1.0
    undecane 1.1
    tert-butylcyclohexane 1.1
    cyclooctane 0.71
    cyclopentanol 15.37
    tetrahydropyran 43.77
    tert-amyl methyl ether 15.81
    2,5,8-trioxanonane 106.62
    1-hexene 2.05
    2-isopropoxyethanol 33.57
    2,2,2-trifluoroethanol 37.04
    methyl butyrate 37.58

    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