(2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol

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  • Identifiers

    CAS number
    114926-96-4

    Molecular formula
    C21H24O5

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

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 63.34%
    Floral 57.76%
    Sweet 55.05%
    Spicy 52.44%
    Powdery 42.74%
    Balsamic 40.87%
    Creamy 33.16%
    Fruity 31.46%
    Woody 28.02%
    Warm 27.92%

     

    Flavor
    Bitter 73.3%
    Parsley 21.82%
    Spice 20.65%
    Bland 20.39%
    Eugenol 19.71%
    Ethyl benzoate 19.43%
    Cedarleaf 19.41%
    Lovage 19.36%
    Sweet-like 19.23%
    Heather 19.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.55 (neutral)

    Molecular weight
    356.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    698°C

    Flash point

    • 179.95 ˚C est.

  • Synonyms

    • DTXSID401113858
    • (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol
    • 114926-96-4
    • (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol
    • 114926-96-4

  • Applications

    Chemical: (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol, CAS 114926-96-4 may be used as a fragrance ingredient and synthetic intermediate in perfumery and cosmetics, owing to its aromatic benzofuran framework and methoxy substituents. It is also considered a potential chiral building block for pharmaceutical and fine chemical synthesis. The allyl alcohol group enables participation in polymerization or as a functional additive in specialty polymers and coatings. Additionally, it may be evaluated for use in inks and coatings as a fragrance additive, and could appear in formulations for household cleaning products and personal care items as an aroma component or synthetic intermediate.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.44
    methanol 16.14
    isopropanol 14.03
    water 0.46
    ethyl acetate 46.59
    n-propanol 15.71
    acetone 63.77
    n-butanol 16.96
    acetonitrile 38.9
    DMF 48.5
    toluene 12.58
    isobutanol 13.57
    1,4-dioxane 71.53
    methyl acetate 43.67
    THF 109.75
    2-butanone 37.78
    n-pentanol 19.27
    sec-butanol 14.1
    n-hexane 1.44
    ethylene glycol 13.24
    NMP 41.14
    cyclohexane 3.89
    DMSO 98.02
    n-butyl acetate 27.51
    n-octanol 16.37
    chloroform 173.15
    n-propyl acetate 35.12
    acetic acid 75.23
    dichloromethane 170.67
    cyclohexanone 61.9
    propylene glycol 8.98
    isopropyl acetate 36.68
    DMAc 74.28
    2-ethoxyethanol 63.45
    isopentanol 22.26
    n-heptane 2.32
    ethyl formate 32.16
    1,2-dichloroethane 92.82
    n-hexanol 19.69
    2-methoxyethanol 56.95
    isobutyl acetate 30.41
    tetrachloromethane 23.25
    n-pentyl acetate 34.61
    transcutol 115.03
    n-heptanol 20.05
    ethylbenzene 10.11
    MIBK 32.3
    2-propoxyethanol 55.37
    tert-butanol 25.26
    MTBE 22.22
    2-butoxyethanol 48.58
    propionic acid 31.58
    o-xylene 11.29
    formic acid 32.39
    diethyl ether 28.18
    m-xylene 10.56
    p-xylene 14.46
    chlorobenzene 28.15
    dimethyl carbonate 45.04
    n-octane 2.13
    formamide 50.35
    cyclopentanone 73.07
    2-pentanone 35.17
    anisole 25.97
    cyclopentyl methyl ether 31.54
    gamma-butyrolactone 86.47
    1-methoxy-2-propanol 42.14
    pyridine 49.0
    3-pentanone 31.73
    furfural 75.02
    n-dodecane 2.05
    diethylene glycol 61.21
    diisopropyl ether 10.72
    tert-amyl alcohol 21.46
    acetylacetone 70.51
    n-hexadecane 2.31
    acetophenone 38.45
    methyl propionate 38.39
    isopentyl acetate 32.52
    trichloroethylene 165.17
    n-nonanol 18.14
    cyclohexanol 23.08
    benzyl alcohol 28.78
    2-ethylhexanol 15.83
    isooctanol 19.34
    dipropyl ether 18.6
    1,2-dichlorobenzene 36.46
    ethyl lactate 28.29
    propylene carbonate 50.33
    n-methylformamide 28.71
    2-pentanol 13.68
    n-pentane 1.53
    1-propoxy-2-propanol 35.45
    1-methoxy-2-propyl acetate 44.56
    2-(2-methoxypropoxy) propanol 46.6
    mesitylene 7.93
    ε-caprolactone 53.67
    p-cymene 11.36
    epichlorohydrin 118.82
    1,1,1-trichloroethane 68.62
    2-aminoethanol 15.17
    morpholine-4-carbaldehyde 70.67
    sulfolane 90.69
    2,2,4-trimethylpentane 1.73
    2-methyltetrahydrofuran 39.8
    n-hexyl acetate 33.76
    isooctane 1.25
    2-(2-butoxyethoxy)ethanol 56.2
    sec-butyl acetate 26.41
    tert-butyl acetate 41.3
    decalin 2.57
    glycerin 26.46
    diglyme 115.88
    acrylic acid 39.22
    isopropyl myristate 17.94
    n-butyric acid 40.16
    acetyl acetate 55.85
    di(2-ethylhexyl) phthalate 22.72
    ethyl propionate 30.77
    nitromethane 118.38
    1,2-diethoxyethane 44.42
    benzonitrile 34.58
    trioctyl phosphate 17.83
    1-bromopropane 28.97
    gamma-valerolactone 84.85
    n-decanol 13.94
    triethyl phosphate 25.7
    4-methyl-2-pentanol 13.62
    propionitrile 29.57
    vinylene carbonate 53.48
    1,1,2-trichlorotrifluoroethane 104.54
    DMS 41.17
    cumene 9.59
    2-octanol 13.96
    2-hexanone 32.27
    octyl acetate 22.03
    limonene 12.99
    1,2-dimethoxyethane 82.44
    ethyl orthosilicate 24.4
    tributyl phosphate 19.75
    diacetone alcohol 43.82
    N,N-dimethylaniline 21.09
    acrylonitrile 41.54
    aniline 20.22
    1,3-propanediol 27.36
    bromobenzene 29.63
    dibromomethane 92.59
    1,1,2,2-tetrachloroethane 119.39
    2-methyl-cyclohexyl acetate 33.31
    tetrabutyl urea 26.37
    diisobutyl methanol 12.3
    2-phenylethanol 32.66
    styrene 11.05
    dioctyl adipate 30.25
    dimethyl sulfate 65.97
    ethyl butyrate 27.43
    methyl lactate 31.13
    butyl lactate 29.53
    diethyl carbonate 26.94
    propanediol butyl ether 32.57
    triethyl orthoformate 27.27
    p-tert-butyltoluene 9.93
    methyl 4-tert-butylbenzoate 43.83
    morpholine 61.07
    tert-butylamine 12.64
    n-dodecanol 10.94
    dimethoxymethane 70.52
    ethylene carbonate 48.21
    cyrene 57.52
    2-ethoxyethyl acetate 54.78
    2-ethylhexyl acetate 25.5
    1,2,4-trichlorobenzene 42.23
    4-methylpyridine 33.18
    dibutyl ether 18.15
    2,6-dimethyl-4-heptanol 12.3
    DEF 38.8
    dimethyl isosorbide 75.64
    tetrachloroethylene 88.83
    eugenol 44.84
    triacetin 52.42
    span 80 32.59
    1,4-butanediol 18.8
    1,1-dichloroethane 59.76
    2-methyl-1-pentanol 23.07
    methyl formate 35.42
    2-methyl-1-butanol 17.84
    n-decane 3.33
    butyronitrile 25.98
    3,7-dimethyl-1-octanol 16.04
    1-chlorooctane 11.84
    1-chlorotetradecane 5.86
    n-nonane 2.8
    undecane 2.47
    tert-butylcyclohexane 2.07
    cyclooctane 1.7
    cyclopentanol 20.88
    tetrahydropyran 41.25
    tert-amyl methyl ether 19.03
    2,5,8-trioxanonane 86.3
    1-hexene 5.52
    2-isopropoxyethanol 51.94
    2,2,2-trifluoroethanol 51.14
    methyl butyrate 34.44

    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