rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol

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  • Identifiers

    CAS number
    114394-20-6

    Molecular formula
    C19H22O5

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

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 71.31%
    Sweet 60.03%
    Spicy 47.02%
    Balsamic 46.55%
    Phenolic 43.44%
    Powdery 42.92%
    Creamy 39.82%
    Floral 39.46%
    Smoky 33.3%
    Odorless 25.83%

     

    Flavor
    Bitter 76.93%
    Bland 25.99%
    Parsley 22.69%
    Eugenol 22.51%
    Vanilla 22.39%
    Sweet-like 22.12%
    Spice 22.05%
    Woody 21.54%
    Ham 20.68%
    Allspice 20.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.05 (weak base)

    Molecular weight
    330.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    668°C

    Flash point

    • 187.38 ˚C est.

  • Synonyms

    • 114394-20-6
    • rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol
    • RefChem:178778
    • DTXSID501120208
    • 4-[(2S,3S)-5-(2-Hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
    • 114394-20-6

  • Applications

    Rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol (CAS 114394-20-6) is primarily used as a fine-chemistry intermediate and chiral building block in pharmaceutical synthesis, supporting the construction of enantioenriched drug intermediates. It is also evaluated as a fragrance/odorant precursor in perfumery, owing to its substituted anisyl phenyl moiety, and may find applications in cosmetics and personal care as a scent component. Additionally, it serves as a specialty chemical intermediate for the synthesis of other organic compounds in industrial manufacturing and research into chiral materials or catalysts. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.97
    methanol 40.23
    isopropanol 16.01
    water 0.72
    ethyl acetate 27.89
    n-propanol 17.02
    acetone 51.28
    n-butanol 17.1
    acetonitrile 25.83
    DMF 65.34
    toluene 4.97
    isobutanol 12.46
    1,4-dioxane 56.47
    methyl acetate 25.45
    THF 93.37
    2-butanone 25.15
    n-pentanol 16.4
    sec-butanol 11.14
    n-hexane 0.25
    ethylene glycol 27.47
    NMP 33.36
    cyclohexane 0.82
    DMSO 157.11
    n-butyl acetate 17.84
    n-octanol 14.21
    chloroform 66.67
    n-propyl acetate 22.87
    acetic acid 89.62
    dichloromethane 69.44
    cyclohexanone 46.78
    propylene glycol 16.67
    isopropyl acetate 24.13
    DMAc 71.82
    2-ethoxyethanol 77.63
    isopentanol 21.01
    n-heptane 0.62
    ethyl formate 25.92
    1,2-dichloroethane 38.41
    n-hexanol 15.71
    2-methoxyethanol 100.55
    isobutyl acetate 19.38
    tetrachloromethane 6.78
    n-pentyl acetate 25.87
    transcutol 151.1
    n-heptanol 18.08
    ethylbenzene 4.4
    MIBK 23.57
    2-propoxyethanol 62.17
    tert-butanol 26.12
    MTBE 11.66
    2-butoxyethanol 52.36
    propionic acid 26.96
    o-xylene 4.86
    formic acid 62.34
    diethyl ether 12.34
    m-xylene 5.23
    p-xylene 6.29
    chlorobenzene 13.33
    dimethyl carbonate 33.48
    n-octane 0.75
    formamide 96.49
    cyclopentanone 60.12
    2-pentanone 22.72
    anisole 17.47
    cyclopentyl methyl ether 18.33
    gamma-butyrolactone 70.69
    1-methoxy-2-propanol 64.4
    pyridine 32.62
    3-pentanone 15.96
    furfural 71.77
    n-dodecane 0.93
    diethylene glycol 89.86
    diisopropyl ether 4.58
    tert-amyl alcohol 17.11
    acetylacetone 59.8
    n-hexadecane 1.05
    acetophenone 27.94
    methyl propionate 23.23
    isopentyl acetate 22.15
    trichloroethylene 83.03
    n-nonanol 15.82
    cyclohexanol 16.04
    benzyl alcohol 24.73
    2-ethylhexanol 11.36
    isooctanol 17.01
    dipropyl ether 9.66
    1,2-dichlorobenzene 18.74
    ethyl lactate 26.53
    propylene carbonate 38.73
    n-methylformamide 40.05
    2-pentanol 10.09
    n-pentane 0.26
    1-propoxy-2-propanol 36.29
    1-methoxy-2-propyl acetate 37.92
    2-(2-methoxypropoxy) propanol 49.3
    mesitylene 3.89
    ε-caprolactone 38.78
    p-cymene 6.01
    epichlorohydrin 87.17
    1,1,1-trichloroethane 22.93
    2-aminoethanol 27.77
    morpholine-4-carbaldehyde 74.8
    sulfolane 89.36
    2,2,4-trimethylpentane 0.49
    2-methyltetrahydrofuran 24.24
    n-hexyl acetate 27.05
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 64.95
    sec-butyl acetate 16.0
    tert-butyl acetate 30.22
    decalin 0.77
    glycerin 54.28
    diglyme 121.57
    acrylic acid 38.61
    isopropyl myristate 13.41
    n-butyric acid 35.42
    acetyl acetate 35.29
    di(2-ethylhexyl) phthalate 19.22
    ethyl propionate 18.28
    nitromethane 149.29
    1,2-diethoxyethane 34.77
    benzonitrile 25.74
    trioctyl phosphate 14.96
    1-bromopropane 8.99
    gamma-valerolactone 86.51
    n-decanol 11.68
    triethyl phosphate 16.09
    4-methyl-2-pentanol 10.92
    propionitrile 18.65
    vinylene carbonate 43.04
    1,1,2-trichlorotrifluoroethane 98.89
    DMS 31.81
    cumene 4.21
    2-octanol 11.69
    2-hexanone 20.47
    octyl acetate 17.26
    limonene 6.96
    1,2-dimethoxyethane 83.63
    ethyl orthosilicate 15.25
    tributyl phosphate 15.6
    diacetone alcohol 45.93
    N,N-dimethylaniline 13.7
    acrylonitrile 33.05
    aniline 13.29
    1,3-propanediol 47.72
    bromobenzene 11.88
    dibromomethane 30.56
    1,1,2,2-tetrachloroethane 58.54
    2-methyl-cyclohexyl acetate 23.13
    tetrabutyl urea 21.47
    diisobutyl methanol 8.6
    2-phenylethanol 27.39
    styrene 4.91
    dioctyl adipate 24.2
    dimethyl sulfate 53.04
    ethyl butyrate 16.49
    methyl lactate 33.01
    butyl lactate 28.29
    diethyl carbonate 16.32
    propanediol butyl ether 41.19
    triethyl orthoformate 17.14
    p-tert-butyltoluene 5.31
    methyl 4-tert-butylbenzoate 37.3
    morpholine 51.79
    tert-butylamine 8.64
    n-dodecanol 8.87
    dimethoxymethane 77.83
    ethylene carbonate 37.38
    cyrene 56.02
    2-ethoxyethyl acetate 46.31
    2-ethylhexyl acetate 15.48
    1,2,4-trichlorobenzene 22.26
    4-methylpyridine 21.73
    dibutyl ether 11.63
    2,6-dimethyl-4-heptanol 8.6
    DEF 27.35
    dimethyl isosorbide 71.33
    tetrachloroethylene 41.9
    eugenol 42.41
    triacetin 47.05
    span 80 35.16
    1,4-butanediol 24.57
    1,1-dichloroethane 21.87
    2-methyl-1-pentanol 17.39
    methyl formate 46.22
    2-methyl-1-butanol 15.33
    n-decane 1.52
    butyronitrile 17.16
    3,7-dimethyl-1-octanol 13.95
    1-chlorooctane 6.55
    1-chlorotetradecane 3.2
    n-nonane 1.17
    undecane 1.13
    tert-butylcyclohexane 0.63
    cyclooctane 0.39
    cyclopentanol 15.07
    tetrahydropyran 24.01
    tert-amyl methyl ether 9.31
    2,5,8-trioxanonane 90.07
    1-hexene 1.43
    2-isopropoxyethanol 51.22
    2,2,2-trifluoroethanol 50.1
    methyl butyrate 22.27

    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