rel-(I+/-R,I(2)S,2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-I(2),7-dimethoxy-I+/-,3-dimethyl-5-benzofuranethanol

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  • Identifiers

    CAS number
    114394-19-3

    Molecular formula
    C21H26O6

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

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 66.15%
    Sweet 46.92%
    Creamy 39.02%
    Powdery 37.78%
    Balsamic 36.79%
    Odorless 33.24%
    Floral 32.55%
    Spicy 32.29%
    Phenolic 29.87%
    Milky 28.88%

     

    Flavor
    Bitter 72.88%
    Bland 30.82%
    Odorless 26.68%
    Sweet-like 23.06%
    Parsley 21.44%
    Eugenol 20.53%
    Cedarleaf 20.28%
    Mild 19.75%
    Carrot 19.34%
    Lovage 19.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.14 (neutral)

    Molecular weight
    374.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    614°C

    Flash point

    • 185.09 ˚C est.

  • Synonyms

    • DTXSID901110366
    • 114394-19-3
    • rel-(I+/-R,I(2)S,2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-I(2),7-dimethoxy-I+/-,3-dimethyl-5-benzofuranethanol
    • 114394-19-3

  • Applications

    rel-(I+/-R,I(2)S,2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-I(2),7-dimethoxy-I+/-,3-dimethyl-5-benzofuranethanol (CAS 114394-19-3) is primarily used as a chiral building block and pharmaceutical synthesis intermediate in the fine-chemicals sector; it is commonly evaluated for enantioselective syntheses and as a scaffold for API development, and may also serve as a fragrance intermediate or odor-active precursor in perfumery as well as a fragrance component in cosmetics/personal care formulations, with broader applicability in synthetic routes for specialty chemicals, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.41
    methanol 52.78
    isopropanol 19.04
    water 1.34
    ethyl acetate 59.37
    n-propanol 24.56
    acetone 63.91
    n-butanol 23.68
    acetonitrile 42.12
    DMF 126.12
    toluene 8.87
    isobutanol 18.19
    1,4-dioxane 83.86
    methyl acetate 49.52
    THF 127.26
    2-butanone 39.91
    n-pentanol 19.7
    sec-butanol 17.75
    n-hexane 0.72
    ethylene glycol 27.88
    NMP 114.45
    cyclohexane 1.67
    DMSO 149.44
    n-butyl acetate 25.78
    n-octanol 14.61
    chloroform 125.35
    n-propyl acetate 29.29
    acetic acid 208.97
    dichloromethane 116.23
    cyclohexanone 72.85
    propylene glycol 17.5
    isopropyl acetate 42.24
    DMAc 157.6
    2-ethoxyethanol 96.13
    isopentanol 24.84
    n-heptane 1.19
    ethyl formate 33.9
    1,2-dichloroethane 61.86
    n-hexanol 18.64
    2-methoxyethanol 135.13
    isobutyl acetate 22.35
    tetrachloromethane 13.25
    n-pentyl acetate 31.85
    transcutol 218.76
    n-heptanol 19.55
    ethylbenzene 5.99
    MIBK 30.34
    2-propoxyethanol 82.22
    tert-butanol 26.89
    MTBE 22.38
    2-butoxyethanol 64.01
    propionic acid 51.22
    o-xylene 8.02
    formic acid 137.02
    diethyl ether 27.0
    m-xylene 7.97
    p-xylene 7.91
    chlorobenzene 19.53
    dimethyl carbonate 66.96
    n-octane 0.88
    formamide 158.02
    cyclopentanone 97.76
    2-pentanone 37.59
    anisole 22.76
    cyclopentyl methyl ether 40.19
    gamma-butyrolactone 132.98
    1-methoxy-2-propanol 93.84
    pyridine 50.19
    3-pentanone 33.33
    furfural 115.76
    n-dodecane 0.86
    diethylene glycol 97.36
    diisopropyl ether 8.79
    tert-amyl alcohol 24.39
    acetylacetone 85.93
    n-hexadecane 0.99
    acetophenone 34.93
    methyl propionate 54.48
    isopentyl acetate 30.62
    trichloroethylene 148.28
    n-nonanol 16.2
    cyclohexanol 25.32
    benzyl alcohol 29.55
    2-ethylhexanol 13.37
    isooctanol 17.91
    dipropyl ether 16.92
    1,2-dichlorobenzene 27.35
    ethyl lactate 33.05
    propylene carbonate 66.69
    n-methylformamide 70.94
    2-pentanol 15.99
    n-pentane 0.81
    1-propoxy-2-propanol 46.95
    1-methoxy-2-propyl acetate 61.48
    2-(2-methoxypropoxy) propanol 60.84
    mesitylene 5.25
    ε-caprolactone 74.11
    p-cymene 7.52
    epichlorohydrin 144.98
    1,1,1-trichloroethane 42.83
    2-aminoethanol 33.82
    morpholine-4-carbaldehyde 155.82
    sulfolane 146.97
    2,2,4-trimethylpentane 1.08
    2-methyltetrahydrofuran 47.95
    n-hexyl acetate 34.54
    isooctane 0.7
    2-(2-butoxyethoxy)ethanol 76.75
    sec-butyl acetate 22.96
    tert-butyl acetate 47.51
    decalin 1.29
    glycerin 65.43
    diglyme 164.4
    acrylic acid 76.18
    isopropyl myristate 14.93
    n-butyric acid 63.98
    acetyl acetate 79.33
    di(2-ethylhexyl) phthalate 22.04
    ethyl propionate 29.94
    nitromethane 284.08
    1,2-diethoxyethane 46.82
    benzonitrile 27.0
    trioctyl phosphate 16.66
    1-bromopropane 17.82
    gamma-valerolactone 154.12
    n-decanol 11.09
    triethyl phosphate 24.11
    4-methyl-2-pentanol 13.89
    propionitrile 26.88
    vinylene carbonate 73.32
    1,1,2-trichlorotrifluoroethane 172.78
    DMS 48.57
    cumene 5.12
    2-octanol 12.02
    2-hexanone 23.87
    octyl acetate 19.59
    limonene 9.88
    1,2-dimethoxyethane 99.58
    ethyl orthosilicate 22.24
    tributyl phosphate 18.1
    diacetone alcohol 58.8
    N,N-dimethylaniline 18.67
    acrylonitrile 48.36
    aniline 21.13
    1,3-propanediol 55.88
    bromobenzene 18.08
    dibromomethane 57.12
    1,1,2,2-tetrachloroethane 102.77
    2-methyl-cyclohexyl acetate 29.58
    tetrabutyl urea 24.63
    diisobutyl methanol 10.08
    2-phenylethanol 31.57
    styrene 6.83
    dioctyl adipate 29.16
    dimethyl sulfate 109.28
    ethyl butyrate 24.59
    methyl lactate 55.4
    butyl lactate 34.69
    diethyl carbonate 23.95
    propanediol butyl ether 46.15
    triethyl orthoformate 27.3
    p-tert-butyltoluene 7.31
    methyl 4-tert-butylbenzoate 48.42
    morpholine 86.04
    tert-butylamine 10.83
    n-dodecanol 8.05
    dimethoxymethane 130.39
    ethylene carbonate 60.34
    cyrene 75.71
    2-ethoxyethyl acetate 62.52
    2-ethylhexyl acetate 21.99
    1,2,4-trichlorobenzene 36.11
    4-methylpyridine 36.01
    dibutyl ether 14.06
    2,6-dimethyl-4-heptanol 10.08
    DEF 65.11
    dimethyl isosorbide 96.53
    tetrachloroethylene 75.04
    eugenol 48.11
    triacetin 66.15
    span 80 44.14
    1,4-butanediol 25.04
    1,1-dichloroethane 38.79
    2-methyl-1-pentanol 19.9
    methyl formate 70.15
    2-methyl-1-butanol 22.47
    n-decane 1.6
    butyronitrile 22.07
    3,7-dimethyl-1-octanol 15.19
    1-chlorooctane 7.55
    1-chlorotetradecane 3.11
    n-nonane 1.28
    undecane 1.11
    tert-butylcyclohexane 1.07
    cyclooctane 0.83
    cyclopentanol 27.18
    tetrahydropyran 41.76
    tert-amyl methyl ether 21.41
    2,5,8-trioxanonane 113.85
    1-hexene 3.17
    2-isopropoxyethanol 59.98
    2,2,2-trifluoroethanol 110.31
    methyl butyrate 32.79

    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