N-Caffeoyl-L-aspartic acid

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  • Identifiers

    CAS number
    860295-20-1

    Molecular formula
    C13H13NO7

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 74.63%
    Savory 36.8%
    Meaty 25.55%
    Cooked 22.56%
    Burnt 20.67%
    Milky 19.98%
    Bitter 18.17%
    Roasted 17.82%
    Cooling 14.76%
    Sour 14.31%

     

    Flavor
    Odorless 64.07%
    Bitter 46.29%
    Very mild 33.57%
    Mild 32.54%
    Bland 28.55%
    Yeast 22.41%
    Sweet-like 22.18%
    Faint 21.08%
    Nitrile 20.23%
    Bread crust 19.6%

     

    Odor impact est.
    Odorless

  • Properties

    pKa est.
    6.78 (neutral)

    Molecular weight
    295.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    613°C

    Flash point

    • 309.99 ˚C est.

  • Synonyms

    • N-Caffeoyl-L-aspartic acid
    • N-(E)-Caffeoyl-L-aspartic acid
    • UNII-9629A6NZ0S
    • 9629A6NZ0S
    • L-Aspartic acid, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)-
    • L-Aspartic acid, N-((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-
    • L-Aspartic acid, N-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-
    • RefChem:43499
    • 860295-20-1
    • (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid
    • N-[3',4' Dihydroxy-(E)-cinnamoyl]-L-aspartic acid
    • N-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]-L-aspartic acid
    • N-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-L-aspartic Acid
    • SCHEMBL3167032
    • SCHEMBL30702652
    • DTXSID801158585
    • Q27271847
    • (+)-n-[3',4'-dihydroxy-(e)-cinnamoyl]-l-aspartic acid
    • N-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]-L-aspartic acid
    • 860295-20-1

  • Applications

    N-Caffeoyl-L-aspartic acid (CAS 860295-20-1) is primarily encountered as a synthetic intermediate and building block for hydroxycinnamate conjugates used in research and development. In practical terms, it may be used or explored as an antioxidant and radical-scavenging component in cosmetic and personal care formulations, where hydroxycinnamate motifs help stabilize ingredients against oxidation. It can serve as a precursor for the preparation of hydroxycinnamate-containing polymers and coatings, potentially functioning as a functional monomer or crosslinkable component in polymer systems. In pharmaceutical research, the compound is often evaluated as a scaffolding unit for the synthesis of bioactive derivatives within phenylpropanoid chemistry. Additionally, it may be employed in flavor and fragrance research as a synthetic building block for aroma-related hydroxycinnamate derivatives, subject to formulation constraints and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.57
    methanol 61.79
    isopropanol 22.06
    water 6.51
    ethyl acetate 2.62
    n-propanol 20.64
    acetone 30.91
    n-butanol 8.96
    acetonitrile 5.32
    DMF 261.0
    toluene 0.13
    isobutanol 5.07
    1,4-dioxane 27.35
    methyl acetate 8.67
    THF 75.88
    2-butanone 13.59
    n-pentanol 5.37
    sec-butanol 12.31
    n-hexane 0.08
    ethylene glycol 53.83
    NMP 68.3
    cyclohexane 0.07
    DMSO 515.53
    n-butyl acetate 0.99
    n-octanol 1.45
    chloroform 0.08
    n-propyl acetate 2.13
    acetic acid 28.66
    dichloromethane 0.15
    cyclohexanone 6.01
    propylene glycol 39.15
    isopropyl acetate 1.38
    DMAc 243.42
    2-ethoxyethanol 110.95
    isopentanol 5.2
    n-heptane 0.11
    ethyl formate 6.68
    1,2-dichloroethane 0.38
    n-hexanol 1.75
    2-methoxyethanol 249.66
    isobutyl acetate 0.41
    tetrachloromethane 0.04
    n-pentyl acetate 0.75
    transcutol 26.75
    n-heptanol 1.63
    ethylbenzene 0.17
    MIBK 1.83
    2-propoxyethanol 26.51
    tert-butanol 25.68
    MTBE 4.46
    2-butoxyethanol 12.39
    propionic acid 8.6
    o-xylene 0.22
    formic acid 76.95
    diethyl ether 3.74
    m-xylene 0.11
    p-xylene 0.23
    chlorobenzene 0.05
    dimethyl carbonate 6.41
    n-octane 0.07
    formamide 196.31
    cyclopentanone 18.95
    2-pentanone 4.97
    anisole 2.22
    cyclopentyl methyl ether 3.94
    gamma-butyrolactone 19.46
    1-methoxy-2-propanol 82.88
    pyridine 4.28
    3-pentanone 2.91
    furfural 13.41
    n-dodecane 0.06
    diethylene glycol 45.28
    diisopropyl ether 0.48
    tert-amyl alcohol 14.52
    acetylacetone 7.96
    n-hexadecane 0.07
    acetophenone 2.09
    methyl propionate 5.12
    isopentyl acetate 0.8
    trichloroethylene 0.35
    n-nonanol 1.59
    cyclohexanol 3.37
    benzyl alcohol 2.9
    2-ethylhexanol 0.68
    isooctanol 1.01
    dipropyl ether 2.46
    1,2-dichlorobenzene 0.06
    ethyl lactate 4.12
    propylene carbonate 3.11
    n-methylformamide 95.18
    2-pentanol 3.72
    n-pentane 0.06
    1-propoxy-2-propanol 10.79
    1-methoxy-2-propyl acetate 2.82
    2-(2-methoxypropoxy) propanol 12.18
    mesitylene 0.1
    ε-caprolactone 5.84
    p-cymene 0.15
    epichlorohydrin 17.31
    1,1,1-trichloroethane 0.1
    2-aminoethanol 77.17
    morpholine-4-carbaldehyde 76.08
    sulfolane 40.83
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 12.01
    n-hexyl acetate 1.13
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 18.18
    sec-butyl acetate 0.94
    tert-butyl acetate 2.12
    decalin 0.05
    glycerin 90.94
    diglyme 37.82
    acrylic acid 9.43
    isopropyl myristate 0.62
    n-butyric acid 5.17
    acetyl acetate 1.11
    di(2-ethylhexyl) phthalate 0.9
    ethyl propionate 2.13
    nitromethane 72.44
    1,2-diethoxyethane 4.66
    benzonitrile 0.55
    trioctyl phosphate 0.78
    1-bromopropane 0.2
    gamma-valerolactone 46.77
    n-decanol 1.24
    triethyl phosphate 1.33
    4-methyl-2-pentanol 1.28
    propionitrile 2.37
    vinylene carbonate 2.12
    1,1,2-trichlorotrifluoroethane 15.06
    DMS 1.33
    cumene 0.15
    2-octanol 0.91
    2-hexanone 3.43
    octyl acetate 0.99
    limonene 0.21
    1,2-dimethoxyethane 113.7
    ethyl orthosilicate 1.29
    tributyl phosphate 0.82
    diacetone alcohol 12.69
    N,N-dimethylaniline 2.13
    acrylonitrile 3.68
    aniline 1.17
    1,3-propanediol 72.41
    bromobenzene 0.03
    dibromomethane 0.07
    1,1,2,2-tetrachloroethane 0.53
    2-methyl-cyclohexyl acetate 0.9
    tetrabutyl urea 2.47
    diisobutyl methanol 0.53
    2-phenylethanol 1.31
    styrene 0.16
    dioctyl adipate 1.22
    dimethyl sulfate 13.75
    ethyl butyrate 1.34
    methyl lactate 13.15
    butyl lactate 1.97
    diethyl carbonate 1.11
    propanediol butyl ether 9.1
    triethyl orthoformate 1.94
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 3.06
    morpholine 52.37
    tert-butylamine 4.2
    n-dodecanol 0.95
    dimethoxymethane 76.72
    ethylene carbonate 1.94
    cyrene 16.07
    2-ethoxyethyl acetate 1.9
    2-ethylhexyl acetate 0.5
    1,2,4-trichlorobenzene 0.14
    4-methylpyridine 2.33
    dibutyl ether 1.43
    2,6-dimethyl-4-heptanol 0.53
    DEF 15.18
    dimethyl isosorbide 12.27
    tetrachloroethylene 0.3
    eugenol 4.51
    triacetin 2.02
    span 80 5.31
    1,4-butanediol 27.67
    1,1-dichloroethane 0.13
    2-methyl-1-pentanol 2.95
    methyl formate 46.84
    2-methyl-1-butanol 5.11
    n-decane 0.11
    butyronitrile 1.92
    3,7-dimethyl-1-octanol 0.74
    1-chlorooctane 0.24
    1-chlorotetradecane 0.13
    n-nonane 0.1
    undecane 0.08
    tert-butylcyclohexane 0.03
    cyclooctane 0.03
    cyclopentanol 8.42
    tetrahydropyran 7.27
    tert-amyl methyl ether 4.11
    2,5,8-trioxanonane 29.72
    1-hexene 0.32
    2-isopropoxyethanol 29.99
    2,2,2-trifluoroethanol 11.43
    methyl butyrate 3.74

    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