(alphaE)-alpha-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)benzeneacetic acid

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  • Identifiers

    CAS number
    26548-70-9

    Molecular formula
    C18H12O5

    SMILES
    C1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=CC=C3)\C(=O)O)/OC2=O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 52.44%
    Balsamic 51.81%
    Honey 44.81%
    Green 41.96%
    Spicy 36.03%
    Fruity 34.77%
    Phenolic 33.09%
    Powdery 29.3%
    Floral 27.53%
    Herbal 25.81%

     

    Flavor
    Bitter 58.66%
    Odorless 32.67%
    Honey 22.11%
    Balsam 21.82%
    Faint 21.38%
    Nitrile 20.88%
    Lovage 20.54%
    Urine 19.8%
    Heather 19.3%
    Broom 19.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    4.98 (weak acid)

    Molecular weight
    308.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    595°C

    Flash point

    • 235.75 ˚C est.

  • Synonyms

    • Pulvinic acid
    • Q17C0F3Z5W
    • 26548-70-9
    • (2E)-(5-hydroxy-3-oxo-4-phenyl-2(3H)-furanylidene)(phenyl)acetic acid
    • DTXSID001035224
    • RefChem:906327
    • DTXCID301519661
    • (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetic acid
    • (alphaE)-alpha-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)benzeneacetic acid
    • Benzeneacetic acid, alpha-(5-hydroxy-3-oxo-4-phenyl-2(3H)-furanylidene)-, (alphaE)-
    • Pulvic acid
    • UNII-Q17C0F3Z5W
    • Pulvinsaurelosung
    • Acetic acid, (3-hydroxy-5-oxo-4-phenyl-2(5H)-furylidene)phenyl-
    • 2,4-Hexadienedioic acid, 3,4-dihydroxy-2,5-diphenyl-, gamma-lactone
    • CHEMBL2337337
    • SCHEMBL12402309
    • CHEBI:144209
    • delta(sup 2(5H),alpha)-furanacetic acid, 3-hydroxy-5-oxo-alpha,4-diphenyl-
    • Benzeneacetic acid, alpha-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, (E)-
    • Q1500226
    • Benzeneacetic acid, .alpha.-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)-, (.alpha.E)-
    • 26548-70-9

  • Applications

    Practical applications for this compound include: serving as a precursor for the synthesis of pharmaceuticals and agrochemicals; a building block for heterocyclic and aromatic frameworks in medicinal chemistry; a dye or pigment precursor for coatings and inks; a fragrance intermediate in perfumery; and a potential building block for conjugated organic materials used in electronics or polymer applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.03
    methanol 20.99
    isopropanol 8.96
    water 0.01
    ethyl acetate 14.45
    n-propanol 16.07
    acetone 45.6
    n-butanol 12.87
    acetonitrile 13.27
    DMF 442.77
    toluene 18.01
    isobutanol 8.57
    1,4-dioxane 36.4
    methyl acetate 26.76
    THF 221.99
    2-butanone 54.19
    n-pentanol 7.56
    sec-butanol 11.07
    n-hexane 0.13
    ethylene glycol 10.43
    NMP 358.16
    cyclohexane 0.27
    DMSO 354.31
    n-butyl acetate 11.49
    n-octanol 3.18
    chloroform 22.9
    n-propyl acetate 8.87
    acetic acid 15.91
    dichloromethane 25.93
    cyclohexanone 72.72
    propylene glycol 15.19
    isopropyl acetate 11.71
    DMAc 394.45
    2-ethoxyethanol 21.68
    isopentanol 10.49
    n-heptane 0.17
    ethyl formate 9.15
    1,2-dichloroethane 34.35
    n-hexanol 8.63
    2-methoxyethanol 88.61
    isobutyl acetate 5.22
    tetrachloromethane 1.38
    n-pentyl acetate 7.52
    transcutol 22.0
    n-heptanol 5.48
    ethylbenzene 5.28
    MIBK 17.53
    2-propoxyethanol 35.99
    tert-butanol 12.27
    MTBE 8.98
    2-butoxyethanol 16.58
    propionic acid 16.41
    o-xylene 8.98
    formic acid 11.14
    diethyl ether 9.57
    m-xylene 7.81
    p-xylene 5.81
    chlorobenzene 13.31
    dimethyl carbonate 37.72
    n-octane 0.13
    formamide 35.19
    cyclopentanone 169.39
    2-pentanone 33.76
    anisole 15.1
    cyclopentyl methyl ether 40.95
    gamma-butyrolactone 130.18
    1-methoxy-2-propanol 59.14
    pyridine 70.78
    3-pentanone 29.86
    furfural 64.79
    n-dodecane 0.22
    diethylene glycol 31.0
    diisopropyl ether 2.22
    tert-amyl alcohol 12.71
    acetylacetone 38.1
    n-hexadecane 0.27
    acetophenone 21.42
    methyl propionate 37.7
    isopentyl acetate 11.78
    trichloroethylene 73.83
    n-nonanol 3.73
    cyclohexanol 15.57
    benzyl alcohol 17.33
    2-ethylhexanol 5.69
    isooctanol 4.74
    dipropyl ether 6.57
    1,2-dichlorobenzene 12.0
    ethyl lactate 12.44
    propylene carbonate 33.16
    n-methylformamide 85.51
    2-pentanol 7.71
    n-pentane 0.16
    1-propoxy-2-propanol 21.4
    1-methoxy-2-propyl acetate 26.19
    2-(2-methoxypropoxy) propanol 17.28
    mesitylene 3.74
    ε-caprolactone 49.35
    p-cymene 3.86
    epichlorohydrin 153.75
    1,1,1-trichloroethane 12.32
    2-aminoethanol 19.66
    morpholine-4-carbaldehyde 123.59
    sulfolane 259.89
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 62.27
    n-hexyl acetate 8.37
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 17.83
    sec-butyl acetate 7.64
    tert-butyl acetate 15.86
    decalin 0.42
    glycerin 33.21
    diglyme 37.01
    acrylic acid 20.56
    isopropyl myristate 4.93
    n-butyric acid 17.04
    acetyl acetate 10.32
    di(2-ethylhexyl) phthalate 7.27
    ethyl propionate 11.82
    nitromethane 51.4
    1,2-diethoxyethane 8.84
    benzonitrile 15.59
    trioctyl phosphate 4.98
    1-bromopropane 10.3
    gamma-valerolactone 134.58
    n-decanol 3.05
    triethyl phosphate 8.45
    4-methyl-2-pentanol 4.89
    propionitrile 18.77
    vinylene carbonate 26.7
    1,1,2-trichlorotrifluoroethane 71.99
    DMS 19.41
    cumene 3.11
    2-octanol 3.05
    2-hexanone 15.65
    octyl acetate 6.23
    limonene 5.88
    1,2-dimethoxyethane 42.79
    ethyl orthosilicate 6.94
    tributyl phosphate 5.12
    diacetone alcohol 34.54
    N,N-dimethylaniline 12.61
    acrylonitrile 36.66
    aniline 27.29
    1,3-propanediol 24.4
    bromobenzene 12.59
    dibromomethane 13.32
    1,1,2,2-tetrachloroethane 55.18
    2-methyl-cyclohexyl acetate 11.17
    tetrabutyl urea 10.66
    diisobutyl methanol 4.07
    2-phenylethanol 17.46
    styrene 6.56
    dioctyl adipate 8.57
    dimethyl sulfate 89.95
    ethyl butyrate 9.43
    methyl lactate 40.22
    butyl lactate 9.78
    diethyl carbonate 6.87
    propanediol butyl ether 10.36
    triethyl orthoformate 8.55
    p-tert-butyltoluene 3.8
    methyl 4-tert-butylbenzoate 20.03
    morpholine 74.38
    tert-butylamine 4.82
    n-dodecanol 2.44
    dimethoxymethane 115.86
    ethylene carbonate 19.64
    cyrene 33.56
    2-ethoxyethyl acetate 12.67
    2-ethylhexyl acetate 9.58
    1,2,4-trichlorobenzene 20.12
    4-methylpyridine 58.36
    dibutyl ether 3.58
    2,6-dimethyl-4-heptanol 4.07
    DEF 67.46
    dimethyl isosorbide 42.04
    tetrachloroethylene 24.69
    eugenol 19.04
    triacetin 12.9
    span 80 13.11
    1,4-butanediol 6.66
    1,1-dichloroethane 14.91
    2-methyl-1-pentanol 8.13
    methyl formate 41.7
    2-methyl-1-butanol 11.97
    n-decane 0.3
    butyronitrile 13.7
    3,7-dimethyl-1-octanol 4.2
    1-chlorooctane 2.02
    1-chlorotetradecane 1.11
    n-nonane 0.21
    undecane 0.25
    tert-butylcyclohexane 0.32
    cyclooctane 0.13
    cyclopentanol 27.16
    tetrahydropyran 31.24
    tert-amyl methyl ether 12.46
    2,5,8-trioxanonane 30.18
    1-hexene 1.4
    2-isopropoxyethanol 12.57
    2,2,2-trifluoroethanol 7.77
    methyl butyrate 15.07

    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