(2E)-3-[(2S,3R)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-(hydroxymethyl)-5-benzofuranyl]-2-propenal

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  • Identifiers

    CAS number
    77053-45-3

    Molecular formula
    C18H16O6

    SMILES
    C1=CC(=C(C=C1[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/C=O)O)CO)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.74%
    Vanilla 40.8%
    Spicy 34.24%
    Savory 28.12%
    Phenolic 27.7%
    Burnt 27.67%
    Milky 26.26%
    Balsamic 23.87%
    Bitter 22.48%
    Creamy 21.85%

     

    Flavor
    Bitter 88.65%
    Odorless 27.74%
    Bland 21.66%
    Sweet-like 21.31%
    Lovage 19.96%
    Mild 19.83%
    Nitrile 19.72%
    Cedarleaf 19.7%
    Parsley 19.57%
    Orange flower 19.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.98 (weak base)

    Molecular weight
    328.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    915°C

    Flash point

    • 265.82 ˚C est.

  • Synonyms

    • DTXSID101110455
    • (2E)-3-[(2S,3R)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-(hydroxymethyl)-5-benzofuranyl]-2-propenal
    • 77053-45-3
    • 77053-45-3

  • Applications

    The compound (2E)-3-[(2S,3R)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-(hydroxymethyl)-5-benzofuranyl]-2-propenal (CAS 77053-45-3) has several real-world applications across chemical industries: as an intermediate in organic synthesis for pharmaceuticals and other specialty chemicals; as a fragrance ingredient or odorant precursor in perfumery; as a flavor precursor or aroma component in the food/flavor sector; in cosmetics and personal care as a fragrance component or synthesis building block; as a building block for functional polyphenolic materials in polymers/plastics or materials science; and in research and development as a lead compound for bioactive phenylbenzofuran derivatives. All use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.06
    methanol 40.98
    isopropanol 17.58
    water 1.97
    ethyl acetate 11.55
    n-propanol 17.01
    acetone 56.44
    n-butanol 11.46
    acetonitrile 17.85
    DMF 91.49
    toluene 1.27
    isobutanol 5.9
    1,4-dioxane 27.76
    methyl acetate 10.86
    THF 127.88
    2-butanone 20.65
    n-pentanol 7.38
    sec-butanol 8.98
    n-hexane 0.06
    ethylene glycol 66.5
    NMP 24.11
    cyclohexane 0.16
    DMSO 278.61
    n-butyl acetate 3.44
    n-octanol 8.65
    chloroform 0.85
    n-propyl acetate 5.82
    acetic acid 79.02
    dichloromethane 0.83
    cyclohexanone 16.85
    propylene glycol 46.56
    isopropyl acetate 9.75
    DMAc 97.66
    2-ethoxyethanol 89.46
    isopentanol 8.45
    n-heptane 0.32
    ethyl formate 10.41
    1,2-dichloroethane 1.53
    n-hexanol 5.14
    2-methoxyethanol 197.72
    isobutyl acetate 2.76
    tetrachloromethane 0.27
    n-pentyl acetate 7.26
    transcutol 101.94
    n-heptanol 8.37
    ethylbenzene 0.83
    MIBK 10.97
    2-propoxyethanol 46.4
    tert-butanol 19.01
    MTBE 4.12
    2-butoxyethanol 29.98
    propionic acid 16.85
    o-xylene 1.08
    formic acid 91.96
    diethyl ether 5.94
    m-xylene 1.19
    p-xylene 0.9
    chlorobenzene 0.88
    dimethyl carbonate 19.2
    n-octane 0.34
    formamide 165.71
    cyclopentanone 37.56
    2-pentanone 17.98
    anisole 5.42
    cyclopentyl methyl ether 11.85
    gamma-butyrolactone 39.49
    1-methoxy-2-propanol 113.46
    pyridine 14.33
    3-pentanone 7.91
    furfural 23.47
    n-dodecane 0.43
    diethylene glycol 81.96
    diisopropyl ether 1.63
    tert-amyl alcohol 8.88
    acetylacetone 41.07
    n-hexadecane 0.47
    acetophenone 7.33
    methyl propionate 13.4
    isopentyl acetate 3.89
    trichloroethylene 3.52
    n-nonanol 9.64
    cyclohexanol 7.16
    benzyl alcohol 10.29
    2-ethylhexanol 3.14
    isooctanol 6.5
    dipropyl ether 5.68
    1,2-dichlorobenzene 0.99
    ethyl lactate 12.79
    propylene carbonate 10.31
    n-methylformamide 61.23
    2-pentanol 6.21
    n-pentane 0.08
    1-propoxy-2-propanol 25.02
    1-methoxy-2-propyl acetate 14.25
    2-(2-methoxypropoxy) propanol 29.39
    mesitylene 0.86
    ε-caprolactone 13.72
    p-cymene 1.12
    epichlorohydrin 35.01
    1,1,1-trichloroethane 0.84
    2-aminoethanol 59.76
    morpholine-4-carbaldehyde 55.75
    sulfolane 49.55
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 15.81
    n-hexyl acetate 9.63
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 45.95
    sec-butyl acetate 3.5
    tert-butyl acetate 12.17
    decalin 0.14
    glycerin 123.59
    diglyme 66.75
    acrylic acid 24.84
    isopropyl myristate 5.67
    n-butyric acid 17.57
    acetyl acetate 10.32
    di(2-ethylhexyl) phthalate 6.12
    ethyl propionate 5.96
    nitromethane 135.0
    1,2-diethoxyethane 17.62
    benzonitrile 4.88
    trioctyl phosphate 5.67
    1-bromopropane 0.6
    gamma-valerolactone 62.07
    n-decanol 7.3
    triethyl phosphate 3.82
    4-methyl-2-pentanol 4.63
    propionitrile 10.3
    vinylene carbonate 9.31
    1,1,2-trichlorotrifluoroethane 41.67
    DMS 8.75
    cumene 0.67
    2-octanol 5.68
    2-hexanone 7.62
    octyl acetate 7.59
    limonene 1.41
    1,2-dimethoxyethane 67.1
    ethyl orthosilicate 3.86
    tributyl phosphate 5.07
    diacetone alcohol 37.46
    N,N-dimethylaniline 4.3
    acrylonitrile 18.07
    aniline 5.57
    1,3-propanediol 79.3
    bromobenzene 0.56
    dibromomethane 0.39
    1,1,2,2-tetrachloroethane 3.35
    2-methyl-cyclohexyl acetate 4.65
    tetrabutyl urea 9.91
    diisobutyl methanol 3.24
    2-phenylethanol 7.8
    styrene 0.89
    dioctyl adipate 8.9
    dimethyl sulfate 26.09
    ethyl butyrate 4.52
    methyl lactate 33.24
    butyl lactate 11.37
    diethyl carbonate 3.67
    propanediol butyl ether 31.78
    triethyl orthoformate 5.48
    p-tert-butyltoluene 1.11
    methyl 4-tert-butylbenzoate 13.76
    morpholine 42.15
    tert-butylamine 3.87
    n-dodecanol 5.56
    dimethoxymethane 96.84
    ethylene carbonate 8.24
    cyrene 27.97
    2-ethoxyethyl acetate 15.36
    2-ethylhexyl acetate 2.48
    1,2,4-trichlorobenzene 1.67
    4-methylpyridine 6.81
    dibutyl ether 6.59
    2,6-dimethyl-4-heptanol 3.24
    DEF 19.45
    dimethyl isosorbide 34.05
    tetrachloroethylene 2.38
    eugenol 18.68
    triacetin 16.36
    span 80 21.12
    1,4-butanediol 28.61
    1,1-dichloroethane 0.86
    2-methyl-1-pentanol 5.27
    methyl formate 44.99
    2-methyl-1-butanol 5.82
    n-decane 0.71
    butyronitrile 8.26
    3,7-dimethyl-1-octanol 5.97
    1-chlorooctane 2.21
    1-chlorotetradecane 1.11
    n-nonane 0.55
    undecane 0.53
    tert-butylcyclohexane 0.09
    cyclooctane 0.13
    cyclopentanol 11.95
    tetrahydropyran 12.91
    tert-amyl methyl ether 3.99
    2,5,8-trioxanonane 55.73
    1-hexene 0.33
    2-isopropoxyethanol 36.8
    2,2,2-trifluoroethanol 24.92
    methyl butyrate 7.04

    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