7-Benzofuranacrylic acid, 2,3-dihydro-4,5-dihydroxy-2-(1-hydroxy-1-methylethyl)-, (Z)-

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  • Identifiers

    CAS number
    13781-46-9

    Molecular formula
    C14H16O6

    SMILES
    CC(C)(C1CC2=C(O1)C(=CC(=C2O)O)C=CC(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 63.06%
    Vanilla 28.28%
    Milky 26.59%
    Balsamic 25.47%
    Phenolic 25.07%
    Creamy 23.3%
    Dry 21.26%
    Savory 20.98%
    Sweet 20.93%
    Spicy 20.33%

     

    Flavor
    Bitter 59.69%
    Odorless 42.76%
    Bland 26.85%
    Mild 26.07%
    Very mild 21.83%
    Sweet-like 20.71%
    Ethyl benzoate 19.02%
    Heather 18.87%
    Orange flower 18.86%
    Parsley 18.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.11 (weak base)

    Molecular weight
    280.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    857°C

    Flash point

    • 251.77 ˚C est.

  • Synonyms

    • DTXSID701126369
    • 7-Benzofuranacrylic acid, 2,3-dihydro-4,5-dihydroxy-2-(1-hydroxy-1-methylethyl)-, (Z)-
    • 13781-46-9
    • 3-[4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid
    • 13781-46-9

  • Applications

    7-Benzofuranacrylic acid, 2,3-dihydro-4,5-dihydroxy-2-(1-hydroxy-1-methylethyl)-, (Z)- (CAS 13781-46-9) is used primarily as an organic synthesis building block across multiple industries. In fragrance and cosmetics, it is employed as a precursor or intermediate for aroma compounds and perfumery ingredients. In coatings and inks, the acrylic function enables it to act as a reactive monomer or crosslinking intermediate for polymer formulations. In polymers and plastics, it serves as a functional monomer or specialty resin component for high-performance materials. In pharmaceutical research, it may be evaluated as a synthetic building block for benzofuran derivatives. In industrial manufacturing, it is widely used as an intermediate in the preparation of more complex chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.64
    methanol 194.33
    isopropanol 41.38
    water 8.7
    ethyl acetate 11.04
    n-propanol 40.73
    acetone 38.66
    n-butanol 26.78
    acetonitrile 16.78
    DMF 316.98
    toluene 0.95
    isobutanol 16.89
    1,4-dioxane 35.91
    methyl acetate 15.33
    THF 135.28
    2-butanone 18.95
    n-pentanol 16.33
    sec-butanol 26.53
    n-hexane 0.22
    ethylene glycol 124.56
    NMP 158.15
    cyclohexane 0.4
    DMSO 302.22
    n-butyl acetate 8.26
    n-octanol 9.92
    chloroform 1.63
    n-propyl acetate 11.31
    acetic acid 132.0
    dichloromethane 2.06
    cyclohexanone 23.81
    propylene glycol 119.48
    isopropyl acetate 9.42
    DMAc 243.0
    2-ethoxyethanol 176.69
    isopentanol 22.0
    n-heptane 0.5
    ethyl formate 24.21
    1,2-dichloroethane 2.3
    n-hexanol 13.0
    2-methoxyethanol 342.35
    isobutyl acetate 5.16
    tetrachloromethane 0.64
    n-pentyl acetate 7.14
    transcutol 111.32
    n-heptanol 11.36
    ethylbenzene 1.02
    MIBK 13.21
    2-propoxyethanol 98.17
    tert-butanol 49.94
    MTBE 8.31
    2-butoxyethanol 45.82
    propionic acid 36.7
    o-xylene 1.36
    formic acid 351.74
    diethyl ether 7.46
    m-xylene 1.19
    p-xylene 1.48
    chlorobenzene 0.87
    dimethyl carbonate 23.36
    n-octane 0.36
    formamide 426.7
    cyclopentanone 53.88
    2-pentanone 16.22
    anisole 8.1
    cyclopentyl methyl ether 15.26
    gamma-butyrolactone 75.17
    1-methoxy-2-propanol 192.99
    pyridine 12.41
    3-pentanone 7.55
    furfural 57.65
    n-dodecane 0.3
    diethylene glycol 158.54
    diisopropyl ether 2.21
    tert-amyl alcohol 31.96
    acetylacetone 30.7
    n-hexadecane 0.33
    acetophenone 12.25
    methyl propionate 17.22
    isopentyl acetate 9.11
    trichloroethylene 4.97
    n-nonanol 9.81
    cyclohexanol 13.64
    benzyl alcohol 15.56
    2-ethylhexanol 6.4
    isooctanol 8.88
    dipropyl ether 7.01
    1,2-dichlorobenzene 1.37
    ethyl lactate 29.02
    propylene carbonate 32.04
    n-methylformamide 186.56
    2-pentanol 13.76
    n-pentane 0.24
    1-propoxy-2-propanol 48.4
    1-methoxy-2-propyl acetate 23.95
    2-(2-methoxypropoxy) propanol 44.02
    mesitylene 1.11
    ε-caprolactone 30.13
    p-cymene 1.54
    epichlorohydrin 50.07
    1,1,1-trichloroethane 1.3
    2-aminoethanol 160.27
    morpholine-4-carbaldehyde 162.82
    sulfolane 126.2
    2,2,4-trimethylpentane 0.25
    2-methyltetrahydrofuran 30.05
    n-hexyl acetate 9.99
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 59.95
    sec-butyl acetate 6.61
    tert-butyl acetate 14.69
    decalin 0.27
    glycerin 240.98
    diglyme 92.86
    acrylic acid 46.3
    isopropyl myristate 4.81
    n-butyric acid 32.77
    acetyl acetate 8.4
    di(2-ethylhexyl) phthalate 8.75
    ethyl propionate 10.57
    nitromethane 156.38
    1,2-diethoxyethane 14.27
    benzonitrile 6.22
    trioctyl phosphate 7.49
    1-bromopropane 0.91
    gamma-valerolactone 115.2
    n-decanol 7.17
    triethyl phosphate 8.39
    4-methyl-2-pentanol 9.69
    propionitrile 9.48
    vinylene carbonate 24.39
    1,1,2-trichlorotrifluoroethane 87.05
    DMS 10.97
    cumene 1.05
    2-octanol 6.58
    2-hexanone 10.71
    octyl acetate 7.11
    limonene 2.1
    1,2-dimethoxyethane 126.72
    ethyl orthosilicate 7.2
    tributyl phosphate 7.57
    diacetone alcohol 56.76
    N,N-dimethylaniline 7.79
    acrylonitrile 17.57
    aniline 5.51
    1,3-propanediol 157.63
    bromobenzene 0.56
    dibromomethane 0.86
    1,1,2,2-tetrachloroethane 5.21
    2-methyl-cyclohexyl acetate 9.24
    tetrabutyl urea 14.3
    diisobutyl methanol 5.02
    2-phenylethanol 12.71
    styrene 1.09
    dioctyl adipate 8.86
    dimethyl sulfate 46.46
    ethyl butyrate 9.0
    methyl lactate 57.62
    butyl lactate 18.09
    diethyl carbonate 7.06
    propanediol butyl ether 51.34
    triethyl orthoformate 9.43
    p-tert-butyltoluene 1.56
    methyl 4-tert-butylbenzoate 19.3
    morpholine 76.3
    tert-butylamine 10.68
    n-dodecanol 5.05
    dimethoxymethane 121.05
    ethylene carbonate 19.89
    cyrene 62.25
    2-ethoxyethyl acetate 14.62
    2-ethylhexyl acetate 5.77
    1,2,4-trichlorobenzene 2.37
    4-methylpyridine 9.06
    dibutyl ether 5.08
    2,6-dimethyl-4-heptanol 5.02
    DEF 37.37
    dimethyl isosorbide 58.12
    tetrachloroethylene 3.93
    eugenol 27.33
    triacetin 17.45
    span 80 29.69
    1,4-butanediol 67.05
    1,1-dichloroethane 1.09
    2-methyl-1-pentanol 12.55
    methyl formate 113.38
    2-methyl-1-butanol 17.55
    n-decane 0.54
    butyronitrile 9.44
    3,7-dimethyl-1-octanol 8.01
    1-chlorooctane 1.58
    1-chlorotetradecane 0.76
    n-nonane 0.48
    undecane 0.39
    tert-butylcyclohexane 0.21
    cyclooctane 0.23
    cyclopentanol 24.46
    tetrahydropyran 14.67
    tert-amyl methyl ether 9.41
    2,5,8-trioxanonane 69.11
    1-hexene 0.92
    2-isopropoxyethanol 68.54
    2,2,2-trifluoroethanol 52.45
    methyl butyrate 17.09

    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