N-Benzoyl-L-aspartic acid

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  • Identifiers

    CAS number
    4631-12-3

    Molecular formula
    C11H11NO5

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.24%
    Savory 31.54%
    Cooked 24.93%
    Sweet 23.04%
    Bitter 22.86%
    Fruity 22.59%
    Meaty 21.85%
    Burnt 21.46%
    Sour 20.62%
    Balsamic 20.31%

     

    Flavor
    Odorless 66.42%
    Mild 35.41%
    Very mild 34.2%
    Bitter 27.68%
    Faint 26.33%
    Bland 25.83%
    Sour 25.75%
    Yeast 23.9%
    Nutty 22.07%
    Sweet-like 21.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    4.87 (weak acid)

    Molecular weight
    237.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    189°C

    Flash point

    • 252.89 ˚C est.

  • Synonyms

    • N-benzoyl-L-aspartic acid
    • 4631-12-3
    • RefChem:1091551
    • N-BENZOYL-ASPARTIC ACID
    • N-Benzoyl-DL-aspartic acid
    • benzoyl-L-aspartic acid
    • (2S)-2-benzamidobutanedioic acid
    • DL-Aspartic acid, N-benzoyl-
    • Benzoylasparaginsaure
    • starbld0048199
    • (2S)-2-(PHENYLFORMAMIDO)BUTANEDIOIC ACID
    • SCHEMBL697053
    • orb1985885
    • CHEMBL3885313
    • DTXSID10939251
    • MFCD01664832
    • AKOS040752427
    • HY-118093
    • N-[Hydroxy(phenyl)methylidene]aspartic acid
    • CS-0065184
    • F88026
    • N-[Hydroxy(phenyl)methylidene]-L-aspartic acid
    • 4631-12-3

  • Applications

    N-Benzoyl-L-aspartic acid (CAS 4631-12-3) is primarily used as a protected amino acid derivative and building block in organic synthesis. In practice, it serves as a key intermediate for the synthesis of peptide fragments and aspartic acid derivatives, enabling preservation of stereochemistry during functionalization steps. It is commonly employed as an intermediate in pharmaceutical manufacturing and can serve as a precursor for derivatization toward pharmaceutical compounds or as a precursor in asymmetric catalysis. Additionally, it is used as a precursor to poly(aspartic acid) derivatives and related materials in materials science. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.19
    methanol 35.85
    isopropanol 6.54
    water 5.77
    ethyl acetate 0.94
    n-propanol 6.55
    acetone 4.98
    n-butanol 3.58
    acetonitrile 1.1
    DMF 360.27
    toluene 0.11
    isobutanol 2.23
    1,4-dioxane 10.33
    methyl acetate 2.69
    THF 15.51
    2-butanone 3.31
    n-pentanol 2.36
    sec-butanol 5.42
    n-hexane 0.04
    ethylene glycol 33.73
    NMP 114.84
    cyclohexane 0.03
    DMSO 262.43
    n-butyl acetate 1.08
    n-octanol 1.09
    chloroform 0.06
    n-propyl acetate 1.11
    acetic acid 16.15
    dichloromethane 0.12
    cyclohexanone 3.17
    propylene glycol 21.44
    isopropyl acetate 0.86
    DMAc 321.65
    2-ethoxyethanol 55.85
    isopentanol 3.35
    n-heptane 0.05
    ethyl formate 2.62
    1,2-dichloroethane 0.23
    n-hexanol 1.58
    2-methoxyethanol 134.84
    isobutyl acetate 0.31
    tetrachloromethane 0.04
    n-pentyl acetate 0.73
    transcutol 38.62
    n-heptanol 1.36
    ethylbenzene 0.24
    MIBK 1.38
    2-propoxyethanol 20.7
    tert-butanol 13.19
    MTBE 2.3
    2-butoxyethanol 9.65
    propionic acid 5.12
    o-xylene 0.32
    formic acid 71.59
    diethyl ether 1.01
    m-xylene 0.15
    p-xylene 0.33
    chlorobenzene 0.06
    dimethyl carbonate 5.06
    n-octane 0.03
    formamide 150.38
    cyclopentanone 6.63
    2-pentanone 1.55
    anisole 2.5
    cyclopentyl methyl ether 1.95
    gamma-butyrolactone 11.77
    1-methoxy-2-propanol 50.91
    pyridine 2.52
    3-pentanone 1.22
    furfural 15.06
    n-dodecane 0.03
    diethylene glycol 42.11
    diisopropyl ether 0.26
    tert-amyl alcohol 11.83
    acetylacetone 4.52
    n-hexadecane 0.04
    acetophenone 3.28
    methyl propionate 2.72
    isopentyl acetate 1.21
    trichloroethylene 0.34
    n-nonanol 1.2
    cyclohexanol 1.82
    benzyl alcohol 3.28
    2-ethylhexanol 0.82
    isooctanol 1.08
    dipropyl ether 1.14
    1,2-dichlorobenzene 0.16
    ethyl lactate 4.56
    propylene carbonate 3.68
    n-methylformamide 67.24
    2-pentanol 1.74
    n-pentane 0.02
    1-propoxy-2-propanol 10.5
    1-methoxy-2-propyl acetate 4.38
    2-(2-methoxypropoxy) propanol 16.28
    mesitylene 0.18
    ε-caprolactone 4.55
    p-cymene 0.27
    epichlorohydrin 7.05
    1,1,1-trichloroethane 0.08
    2-aminoethanol 45.72
    morpholine-4-carbaldehyde 81.53
    sulfolane 40.73
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 4.37
    n-hexyl acetate 1.23
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 18.89
    sec-butyl acetate 0.65
    tert-butyl acetate 1.99
    decalin 0.05
    glycerin 62.98
    diglyme 37.97
    acrylic acid 7.59
    isopropyl myristate 0.63
    n-butyric acid 3.2
    acetyl acetate 0.87
    di(2-ethylhexyl) phthalate 1.86
    ethyl propionate 1.37
    nitromethane 30.3
    1,2-diethoxyethane 3.43
    benzonitrile 0.81
    trioctyl phosphate 1.11
    1-bromopropane 0.08
    gamma-valerolactone 26.91
    n-decanol 0.94
    triethyl phosphate 1.99
    4-methyl-2-pentanol 1.07
    propionitrile 0.75
    vinylene carbonate 2.93
    1,1,2-trichlorotrifluoroethane 18.45
    DMS 2.43
    cumene 0.27
    2-octanol 0.75
    2-hexanone 1.58
    octyl acetate 0.96
    limonene 0.35
    1,2-dimethoxyethane 57.61
    ethyl orthosilicate 1.8
    tributyl phosphate 1.24
    diacetone alcohol 12.4
    N,N-dimethylaniline 3.18
    acrylonitrile 1.73
    aniline 0.96
    1,3-propanediol 39.03
    bromobenzene 0.04
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.52
    2-methyl-cyclohexyl acetate 1.52
    tetrabutyl urea 3.32
    diisobutyl methanol 0.74
    2-phenylethanol 2.11
    styrene 0.24
    dioctyl adipate 1.63
    dimethyl sulfate 19.78
    ethyl butyrate 1.3
    methyl lactate 12.73
    butyl lactate 2.99
    diethyl carbonate 1.28
    propanediol butyl ether 11.68
    triethyl orthoformate 2.06
    p-tert-butyltoluene 0.28
    methyl 4-tert-butylbenzoate 5.41
    morpholine 22.28
    tert-butylamine 2.38
    n-dodecanol 0.67
    dimethoxymethane 41.6
    ethylene carbonate 1.95
    cyrene 20.83
    2-ethoxyethyl acetate 2.27
    2-ethylhexyl acetate 0.78
    1,2,4-trichlorobenzene 0.34
    4-methylpyridine 1.77
    dibutyl ether 0.75
    2,6-dimethyl-4-heptanol 0.74
    DEF 14.58
    dimethyl isosorbide 20.44
    tetrachloroethylene 0.41
    eugenol 7.74
    triacetin 3.65
    span 80 7.78
    1,4-butanediol 15.32
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 2.55
    methyl formate 27.23
    2-methyl-1-butanol 3.51
    n-decane 0.05
    butyronitrile 0.62
    3,7-dimethyl-1-octanol 0.96
    1-chlorooctane 0.16
    1-chlorotetradecane 0.09
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.04
    cyclooctane 0.02
    cyclopentanol 3.07
    tetrahydropyran 1.74
    tert-amyl methyl ether 2.89
    2,5,8-trioxanonane 31.09
    1-hexene 0.17
    2-isopropoxyethanol 17.37
    2,2,2-trifluoroethanol 9.28
    methyl butyrate 2.45

    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