3-C-Carboxy-2-deoxy-4-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pentaric acid

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  • Identifiers

    CAS number
    62345-87-3

    Molecular formula
    C15H14O11

    SMILES
    C1=CC(=C(C=C1C=CC(=O)OC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 69.74%
    Savory 25.54%
    Sour 25.13%
    Caramellic 22.42%
    Burnt 22.3%
    Milky 22.16%
    Cooked 20.54%
    Balsamic 19.83%
    Clean 19.2%
    Sweet 18.86%

     

    Flavor
    Odorless 65.55%
    Very mild 41.77%
    Mild 33.12%
    Bland 30.52%
    Bitter 24.33%
    Sour 23.71%
    Yeast 22.36%
    Sweet-like 22.2%
    Caramellic 21.13%
    Faint 19.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    3.36 (weak acid)

    Molecular weight
    370.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    743°C

    Flash point

    • 316.07 ˚C est.

  • Synonyms

    • SCHEMBL4623228
    • DTXSID001119723
    • 62345-87-3
    • 3-C-Carboxy-2-deoxy-4-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pentaric acid
    • D-erythro-Pentaric acid, 3-C-carboxy-2-deoxy-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
    • 62345-87-3

  • Applications

    3-C-Carboxy-2-deoxy-4-O-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pentaric acid (CAS number: 62345-87-3) finds use as an organic-synthesis intermediate and chiral building block in pharmaceutical and agrochemical research. The catechol-containing aryl enoyl fragment suggests potential antioxidant or stabilizing roles in polymer, coating, and cosmetic formulations. It can be a precursor for polyphenolic esters and other functionalized derivatives used in cosmetics/personal care, fragrance chemistry, and materials science. In polymer and coating applications, it may act as a functional monomer or crosslinking modifier for specialty polymers and adhesives, subject to formulation constraints and regulatory compliance. The compound is typically evaluated for these roles rather than guaranteed to perform them in any given product.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 312.25
    methanol 447.64
    isopropanol 152.12
    water 18.65
    ethyl acetate 17.56
    n-propanol 177.71
    acetone 240.86
    n-butanol 61.16
    acetonitrile 38.04
    DMF 834.85
    toluene 1.3
    isobutanol 42.54
    1,4-dioxane 142.43
    methyl acetate 49.55
    THF 510.29
    2-butanone 96.56
    n-pentanol 28.98
    sec-butanol 79.93
    n-hexane 0.38
    ethylene glycol 313.03
    NMP 305.37
    cyclohexane 0.69
    DMSO 2641.04
    n-butyl acetate 3.22
    n-octanol 7.62
    chloroform 0.8
    n-propyl acetate 9.01
    acetic acid 130.82
    dichloromethane 1.82
    cyclohexanone 31.73
    propylene glycol 211.42
    isopropyl acetate 6.93
    DMAc 631.61
    2-ethoxyethanol 373.02
    isopentanol 23.58
    n-heptane 0.57
    ethyl formate 25.96
    1,2-dichloroethane 4.78
    n-hexanol 8.4
    2-methoxyethanol 947.29
    isobutyl acetate 1.42
    tetrachloromethane 0.22
    n-pentyl acetate 2.85
    transcutol 66.6
    n-heptanol 7.81
    ethylbenzene 0.82
    MIBK 9.04
    2-propoxyethanol 92.38
    tert-butanol 112.4
    MTBE 22.54
    2-butoxyethanol 40.42
    propionic acid 49.04
    o-xylene 1.31
    formic acid 281.17
    diethyl ether 37.52
    m-xylene 0.63
    p-xylene 0.75
    chlorobenzene 0.3
    dimethyl carbonate 34.75
    n-octane 0.37
    formamide 615.25
    cyclopentanone 119.2
    2-pentanone 36.86
    anisole 9.01
    cyclopentyl methyl ether 29.71
    gamma-butyrolactone 109.88
    1-methoxy-2-propanol 372.57
    pyridine 32.26
    3-pentanone 22.41
    furfural 42.36
    n-dodecane 0.27
    diethylene glycol 137.78
    diisopropyl ether 2.28
    tert-amyl alcohol 59.29
    acetylacetone 35.47
    n-hexadecane 0.3
    acetophenone 6.75
    methyl propionate 39.37
    isopentyl acetate 1.74
    trichloroethylene 2.76
    n-nonanol 7.75
    cyclohexanol 21.44
    benzyl alcohol 11.07
    2-ethylhexanol 2.31
    isooctanol 3.89
    dipropyl ether 11.85
    1,2-dichlorobenzene 0.26
    ethyl lactate 13.97
    propylene carbonate 9.89
    n-methylformamide 384.85
    2-pentanol 21.71
    n-pentane 0.66
    1-propoxy-2-propanol 36.56
    1-methoxy-2-propyl acetate 8.29
    2-(2-methoxypropoxy) propanol 25.32
    mesitylene 0.38
    ε-caprolactone 22.18
    p-cymene 0.43
    epichlorohydrin 98.22
    1,1,1-trichloroethane 0.6
    2-aminoethanol 411.12
    morpholine-4-carbaldehyde 225.61
    sulfolane 184.08
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 83.97
    n-hexyl acetate 4.14
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 44.5
    sec-butyl acetate 3.14
    tert-butyl acetate 7.51
    decalin 0.16
    glycerin 343.09
    diglyme 86.57
    acrylic acid 46.67
    isopropyl myristate 2.03
    n-butyric acid 23.34
    acetyl acetate 4.39
    di(2-ethylhexyl) phthalate 1.76
    ethyl propionate 9.93
    nitromethane 279.3
    1,2-diethoxyethane 15.45
    benzonitrile 1.87
    trioctyl phosphate 2.23
    1-bromopropane 2.47
    gamma-valerolactone 166.41
    n-decanol 5.78
    triethyl phosphate 2.45
    4-methyl-2-pentanol 5.15
    propionitrile 18.47
    vinylene carbonate 6.81
    1,1,2-trichlorotrifluoroethane 46.61
    DMS 3.9
    cumene 0.45
    2-octanol 4.07
    2-hexanone 15.11
    octyl acetate 3.82
    limonene 0.78
    1,2-dimethoxyethane 283.57
    ethyl orthosilicate 2.51
    tributyl phosphate 1.61
    diacetone alcohol 40.74
    N,N-dimethylaniline 6.68
    acrylonitrile 24.91
    aniline 9.2
    1,3-propanediol 308.05
    bromobenzene 0.17
    dibromomethane 0.94
    1,1,2,2-tetrachloroethane 3.56
    2-methyl-cyclohexyl acetate 2.06
    tetrabutyl urea 5.81
    diisobutyl methanol 1.33
    2-phenylethanol 4.73
    styrene 0.8
    dioctyl adipate 3.5
    dimethyl sulfate 54.35
    ethyl butyrate 3.92
    methyl lactate 57.26
    butyl lactate 5.08
    diethyl carbonate 2.45
    propanediol butyl ether 26.67
    triethyl orthoformate 4.09
    p-tert-butyltoluene 0.44
    methyl 4-tert-butylbenzoate 7.72
    morpholine 266.86
    tert-butylamine 21.08
    n-dodecanol 4.15
    dimethoxymethane 383.04
    ethylene carbonate 6.71
    cyrene 38.77
    2-ethoxyethyl acetate 6.26
    2-ethylhexyl acetate 1.12
    1,2,4-trichlorobenzene 0.55
    4-methylpyridine 13.43
    dibutyl ether 5.32
    2,6-dimethyl-4-heptanol 1.33
    DEF 60.85
    dimethyl isosorbide 25.88
    tetrachloroethylene 1.96
    eugenol 9.7
    triacetin 4.57
    span 80 13.77
    1,4-butanediol 105.25
    1,1-dichloroethane 1.45
    2-methyl-1-pentanol 10.67
    methyl formate 201.49
    2-methyl-1-butanol 26.62
    n-decane 0.5
    butyronitrile 10.94
    3,7-dimethyl-1-octanol 2.72
    1-chlorooctane 1.17
    1-chlorotetradecane 0.56
    n-nonane 0.47
    undecane 0.36
    tert-butylcyclohexane 0.1
    cyclooctane 0.24
    cyclopentanol 61.29
    tetrahydropyran 58.02
    tert-amyl methyl ether 19.31
    2,5,8-trioxanonane 64.92
    1-hexene 1.63
    2-isopropoxyethanol 95.22
    2,2,2-trifluoroethanol 40.87
    methyl butyrate 13.44

    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