(2E)-3-[(2R,3R)-2,3-Dihydro-7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-5-benzofuranyl]-2-propen-1-ol

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  • Identifiers

    CAS number
    114892-43-2

    Molecular formula
    C21H22O6

    SMILES
    C[C@H]1[C@@H](OC2=C1C=C(C=C2OC)/C=C/CO)C3=CC4=C(C(=C3)OC)OCO4

    Safety labels

  • Odor profile

    Fragrance
    Floral 49.98%
    Vanilla 48.55%
    Spicy 46.66%
    Sweet 41.38%
    Powdery 35.63%
    Balsamic 32.3%
    Fruity 28.16%
    Creamy 25.39%
    Odorless 24.07%
    Warm 23.55%

     

    Flavor
    Bitter 83.13%
    Bland 24.27%
    Parsley 21.47%
    Sweet-like 19.99%
    Cedarleaf 19.6%
    Lovage 19.16%
    Eugenol 19.01%
    Ripe apricot 18.48%
    Ethyl benzoate 18.34%
    Heather 18.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    5.97 (weak acid)

    Molecular weight
    370.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    809°C

    Flash point

    • 185.61 ˚C est.

  • Synonyms

    • DTXSID001107938
    • (2E)-3-[(2R,3R)-2,3-Dihydro-7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-5-benzofuranyl]-2-propen-1-ol
    • 114892-43-2
    • 114892-43-2

  • Applications

    The compound, (2E)-3-[(2R,3R)-2,3-Dihydro-7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-5-benzofuranyl]-2-propen-1-ol (CAS 114892-43-2), is typically encountered as an intermediate in fragrance and flavor chemistry and may serve as a precursor to benzofuran- and benzodioxole-containing aroma compounds used in perfumery and taste applications. It can also be used in cosmetics/personal care and household products as a fragrance ingredient or functional aroma component. In industrial manufacturing, it is evaluated as a specialty intermediate for the synthesis of more complex organic frameworks; the allyl alcohol side chain enables participation in polymer or resin formulations and crosslinking chemistry for specialized coatings or plastics. Use and handling are subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.13
    methanol 7.01
    isopropanol 5.04
    water 0.39
    ethyl acetate 14.05
    n-propanol 5.1
    acetone 24.52
    n-butanol 6.2
    acetonitrile 16.16
    DMF 23.35
    toluene 4.06
    isobutanol 4.66
    1,4-dioxane 23.48
    methyl acetate 14.65
    THF 36.35
    2-butanone 14.69
    n-pentanol 7.12
    sec-butanol 4.31
    n-hexane 0.24
    ethylene glycol 7.74
    NMP 20.44
    cyclohexane 0.84
    DMSO 45.87
    n-butyl acetate 10.34
    n-octanol 9.6
    chloroform 57.28
    n-propyl acetate 11.89
    acetic acid 37.93
    dichloromethane 50.43
    cyclohexanone 27.62
    propylene glycol 3.88
    isopropyl acetate 12.88
    DMAc 41.83
    2-ethoxyethanol 26.46
    isopentanol 9.1
    n-heptane 0.62
    ethyl formate 12.81
    1,2-dichloroethane 27.93
    n-hexanol 7.97
    2-methoxyethanol 27.94
    isobutyl acetate 11.92
    tetrachloromethane 6.79
    n-pentyl acetate 16.8
    transcutol 56.86
    n-heptanol 10.46
    ethylbenzene 3.07
    MIBK 13.75
    2-propoxyethanol 28.71
    tert-butanol 8.29
    MTBE 5.65
    2-butoxyethanol 29.48
    propionic acid 12.44
    o-xylene 3.6
    formic acid 22.12
    diethyl ether 6.24
    m-xylene 3.32
    p-xylene 4.81
    chlorobenzene 9.41
    dimethyl carbonate 17.92
    n-octane 0.71
    formamide 28.86
    cyclopentanone 31.57
    2-pentanone 12.96
    anisole 8.49
    cyclopentyl methyl ether 9.22
    gamma-butyrolactone 34.46
    1-methoxy-2-propanol 19.78
    pyridine 19.5
    3-pentanone 11.08
    furfural 36.49
    n-dodecane 0.94
    diethylene glycol 37.8
    diisopropyl ether 2.85
    tert-amyl alcohol 6.73
    acetylacetone 29.17
    n-hexadecane 1.07
    acetophenone 15.71
    methyl propionate 12.17
    isopentyl acetate 13.39
    trichloroethylene 57.54
    n-nonanol 10.86
    cyclohexanol 8.07
    benzyl alcohol 13.07
    2-ethylhexanol 6.91
    isooctanol 10.3
    dipropyl ether 6.13
    1,2-dichlorobenzene 13.2
    ethyl lactate 13.43
    propylene carbonate 21.15
    n-methylformamide 12.92
    2-pentanol 4.34
    n-pentane 0.27
    1-propoxy-2-propanol 17.87
    1-methoxy-2-propyl acetate 18.47
    2-(2-methoxypropoxy) propanol 28.92
    mesitylene 2.53
    ε-caprolactone 22.0
    p-cymene 4.5
    epichlorohydrin 41.9
    1,1,1-trichloroethane 21.71
    2-aminoethanol 7.19
    morpholine-4-carbaldehyde 33.59
    sulfolane 41.44
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 12.3
    n-hexyl acetate 17.47
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 34.39
    sec-butyl acetate 9.1
    tert-butyl acetate 14.68
    decalin 0.67
    glycerin 16.24
    diglyme 57.5
    acrylic acid 18.23
    isopropyl myristate 9.64
    n-butyric acid 17.91
    acetyl acetate 21.41
    di(2-ethylhexyl) phthalate 13.94
    ethyl propionate 10.28
    nitromethane 61.51
    1,2-diethoxyethane 17.62
    benzonitrile 16.28
    trioctyl phosphate 11.03
    1-bromopropane 7.46
    gamma-valerolactone 42.27
    n-decanol 8.2
    triethyl phosphate 10.56
    4-methyl-2-pentanol 5.65
    propionitrile 12.72
    vinylene carbonate 25.13
    1,1,2-trichlorotrifluoroethane 51.0
    DMS 16.95
    cumene 3.15
    2-octanol 7.24
    2-hexanone 13.58
    octyl acetate 12.07
    limonene 4.74
    1,2-dimethoxyethane 34.77
    ethyl orthosilicate 9.97
    tributyl phosphate 11.6
    diacetone alcohol 21.09
    N,N-dimethylaniline 7.56
    acrylonitrile 20.92
    aniline 7.53
    1,3-propanediol 13.8
    bromobenzene 9.25
    dibromomethane 25.31
    1,1,2,2-tetrachloroethane 43.52
    2-methyl-cyclohexyl acetate 14.98
    tetrabutyl urea 16.11
    diisobutyl methanol 5.37
    2-phenylethanol 16.19
    styrene 3.28
    dioctyl adipate 16.16
    dimethyl sulfate 28.0
    ethyl butyrate 10.31
    methyl lactate 14.96
    butyl lactate 17.05
    diethyl carbonate 10.13
    propanediol butyl ether 20.81
    triethyl orthoformate 10.84
    p-tert-butyltoluene 3.73
    methyl 4-tert-butylbenzoate 23.36
    morpholine 19.78
    tert-butylamine 3.8
    n-dodecanol 6.4
    dimethoxymethane 28.07
    ethylene carbonate 21.24
    cyrene 31.13
    2-ethoxyethyl acetate 25.51
    2-ethylhexyl acetate 10.17
    1,2,4-trichlorobenzene 15.67
    4-methylpyridine 13.21
    dibutyl ether 8.32
    2,6-dimethyl-4-heptanol 5.37
    DEF 15.67
    dimethyl isosorbide 39.41
    tetrachloroethylene 30.77
    eugenol 27.48
    triacetin 26.16
    span 80 20.47
    1,4-butanediol 8.93
    1,1-dichloroethane 18.38
    2-methyl-1-pentanol 8.94
    methyl formate 15.93
    2-methyl-1-butanol 6.53
    n-decane 1.43
    butyronitrile 11.19
    3,7-dimethyl-1-octanol 9.17
    1-chlorooctane 5.42
    1-chlorotetradecane 2.88
    n-nonane 1.13
    undecane 1.12
    tert-butylcyclohexane 0.52
    cyclooctane 0.39
    cyclopentanol 7.64
    tetrahydropyran 12.18
    tert-amyl methyl ether 4.96
    2,5,8-trioxanonane 48.29
    1-hexene 1.28
    2-isopropoxyethanol 22.06
    2,2,2-trifluoroethanol 26.07
    methyl butyrate 13.09

    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