3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-erythro-pentaric acid

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  • Identifiers

    CAS number
    62345-86-2

    Molecular formula
    C16H16O11

    SMILES
    COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.54%
    Sweet 30.75%
    Caramellic 30.52%
    Milky 27.09%
    Sour 26.94%
    Savory 26.74%
    Creamy 23.94%
    Burnt 23.77%
    Buttery 23.19%
    Balsamic 22.65%

     

    Flavor
    Odorless 62.29%
    Very mild 40.87%
    Mild 31.11%
    Bland 30.36%
    Sour 23.17%
    Sweet-like 21.63%
    Yeast 21.37%
    Bitter 21.3%
    Caramellic 20.29%
    Faint 19.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    3.01 (weak acid)

    Molecular weight
    384.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    708°C

    Flash point

    • 300.12 ˚C est.

  • Synonyms

    • DTXSID501114142
    • 3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-erythro-pentaric acid
    • 62345-86-2
    • D-erythro-Pentaric acid, 3-C-carboxy-2-deoxy-, 4-[3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (E)-
    • 62345-86-2

  • Applications

    3-C-Carboxy-2-deoxy-4-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-D-erythro-pentaric acid (CAS 62345-86-2) can serve as a useful synthetic intermediate in pharmaceutical development, providing a chiral polyol scaffold that can be elaborated into more complex bioactive compounds; it may also function as a building block for specialty polymers or grafted materials, where its multiple hydroxyl groups and defined stereochemistry enable controlled functionality. In cosmetics and personal care, the compound may be employed as a fragrance-related intermediate or formulation component, leveraging the 4-hydroxy-3-methoxyphenyl moiety for aroma characteristics. In the fragrance and flavor industries, it may be evaluated as an aroma precursor or niche scent ingredient, contributing to complex fragrance profiles while requiring formulation limits and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 167.84
    methanol 224.03
    isopropanol 84.52
    water 6.99
    ethyl acetate 11.72
    n-propanol 99.86
    acetone 223.98
    n-butanol 33.18
    acetonitrile 27.88
    DMF 552.18
    toluene 1.1
    isobutanol 25.93
    1,4-dioxane 107.63
    methyl acetate 33.87
    THF 427.99
    2-butanone 67.85
    n-pentanol 18.72
    sec-butanol 42.99
    n-hexane 0.36
    ethylene glycol 160.15
    NMP 219.75
    cyclohexane 0.57
    DMSO 2399.89
    n-butyl acetate 2.26
    n-octanol 5.42
    chloroform 1.29
    n-propyl acetate 6.49
    acetic acid 89.99
    dichloromethane 3.08
    cyclohexanone 28.13
    propylene glycol 113.83
    isopropyl acetate 4.81
    DMAc 449.52
    2-ethoxyethanol 215.06
    isopentanol 14.3
    n-heptane 0.42
    ethyl formate 18.1
    1,2-dichloroethane 6.66
    n-hexanol 5.3
    2-methoxyethanol 493.3
    isobutyl acetate 1.24
    tetrachloromethane 0.29
    n-pentyl acetate 2.27
    transcutol 43.35
    n-heptanol 5.29
    ethylbenzene 0.76
    MIBK 7.08
    2-propoxyethanol 54.21
    tert-butanol 67.31
    MTBE 13.36
    2-butoxyethanol 23.24
    propionic acid 31.01
    o-xylene 1.03
    formic acid 180.52
    diethyl ether 22.93
    m-xylene 0.54
    p-xylene 0.76
    chlorobenzene 0.41
    dimethyl carbonate 25.98
    n-octane 0.32
    formamide 342.25
    cyclopentanone 106.55
    2-pentanone 27.6
    anisole 6.62
    cyclopentyl methyl ether 22.12
    gamma-butyrolactone 89.96
    1-methoxy-2-propanol 187.36
    pyridine 24.16
    3-pentanone 16.71
    furfural 34.25
    n-dodecane 0.24
    diethylene glycol 78.59
    diisopropyl ether 1.58
    tert-amyl alcohol 33.91
    acetylacetone 30.18
    n-hexadecane 0.27
    acetophenone 5.87
    methyl propionate 26.0
    isopentyl acetate 1.4
    trichloroethylene 4.2
    n-nonanol 5.59
    cyclohexanol 13.81
    benzyl alcohol 8.76
    2-ethylhexanol 1.59
    isooctanol 2.88
    dipropyl ether 7.94
    1,2-dichlorobenzene 0.36
    ethyl lactate 9.52
    propylene carbonate 8.84
    n-methylformamide 227.41
    2-pentanol 12.5
    n-pentane 0.47
    1-propoxy-2-propanol 22.0
    1-methoxy-2-propyl acetate 5.93
    2-(2-methoxypropoxy) propanol 17.6
    mesitylene 0.34
    ε-caprolactone 16.77
    p-cymene 0.36
    epichlorohydrin 87.3
    1,1,1-trichloroethane 0.87
    2-aminoethanol 198.44
    morpholine-4-carbaldehyde 163.47
    sulfolane 173.63
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 60.59
    n-hexyl acetate 3.33
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 27.24
    sec-butyl acetate 2.24
    tert-butyl acetate 5.49
    decalin 0.14
    glycerin 186.48
    diglyme 53.76
    acrylic acid 31.02
    isopropyl myristate 1.64
    n-butyric acid 15.47
    acetyl acetate 3.63
    di(2-ethylhexyl) phthalate 1.66
    ethyl propionate 6.9
    nitromethane 216.32
    1,2-diethoxyethane 10.7
    benzonitrile 1.92
    trioctyl phosphate 1.92
    1-bromopropane 2.95
    gamma-valerolactone 134.31
    n-decanol 4.26
    triethyl phosphate 2.07
    4-methyl-2-pentanol 3.3
    propionitrile 13.3
    vinylene carbonate 6.43
    1,1,2-trichlorotrifluoroethane 38.32
    DMS 3.41
    cumene 0.43
    2-octanol 3.04
    2-hexanone 11.72
    octyl acetate 2.93
    limonene 0.66
    1,2-dimethoxyethane 185.96
    ethyl orthosilicate 2.0
    tributyl phosphate 1.49
    diacetone alcohol 26.88
    N,N-dimethylaniline 5.47
    acrylonitrile 18.59
    aniline 6.38
    1,3-propanediol 161.07
    bromobenzene 0.24
    dibromomethane 1.64
    1,1,2,2-tetrachloroethane 4.98
    2-methyl-cyclohexyl acetate 1.82
    tetrabutyl urea 5.08
    diisobutyl methanol 1.02
    2-phenylethanol 3.36
    styrene 0.76
    dioctyl adipate 2.85
    dimethyl sulfate 47.7
    ethyl butyrate 2.87
    methyl lactate 37.05
    butyl lactate 3.84
    diethyl carbonate 1.97
    propanediol butyl ether 16.19
    triethyl orthoformate 3.12
    p-tert-butyltoluene 0.36
    methyl 4-tert-butylbenzoate 6.07
    morpholine 166.72
    tert-butylamine 12.58
    n-dodecanol 3.08
    dimethoxymethane 288.61
    ethylene carbonate 6.14
    cyrene 28.7
    2-ethoxyethyl acetate 4.86
    2-ethylhexyl acetate 0.9
    1,2,4-trichlorobenzene 0.7
    4-methylpyridine 10.59
    dibutyl ether 4.28
    2,6-dimethyl-4-heptanol 1.02
    DEF 41.87
    dimethyl isosorbide 19.69
    tetrachloroethylene 2.6
    eugenol 7.28
    triacetin 3.92
    span 80 9.82
    1,4-butanediol 64.8
    1,1-dichloroethane 2.04
    2-methyl-1-pentanol 7.63
    methyl formate 144.46
    2-methyl-1-butanol 15.62
    n-decane 0.44
    butyronitrile 8.48
    3,7-dimethyl-1-octanol 2.14
    1-chlorooctane 1.15
    1-chlorotetradecane 0.54
    n-nonane 0.42
    undecane 0.32
    tert-butylcyclohexane 0.1
    cyclooctane 0.18
    cyclopentanol 42.97
    tetrahydropyran 44.21
    tert-amyl methyl ether 10.86
    2,5,8-trioxanonane 42.74
    1-hexene 1.48
    2-isopropoxyethanol 58.2
    2,2,2-trifluoroethanol 31.48
    methyl butyrate 9.58

    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