4-Ethyl hydrogen L-aspartate

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  • Identifiers

    CAS number
    4070-43-3

    Molecular formula
    C6H11NO4

    SMILES
    CCOC(=O)C[C@@H](C(=O)O)N

    Safety labels

  • Odor profile

    Fragrance
    Fruity 58.0%
    Odorless 40.88%
    Winey 37.74%
    Caramellic 35.52%
    Sweet 35.37%
    Buttery 27.3%
    Grape 24.9%
    Sour 24.42%
    Milky 21.72%
    Ethereal 21.69%

     

    Flavor
    Odorless 53.04%
    Fruity 39.77%
    Mild 31.17%
    Very mild 30.02%
    Bland 24.06%
    Sour 23.8%
    Yeast 22.71%
    Sweet-like 21.49%
    Roquefort cheese 20.12%
    Marshmallow 19.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -2.1

    pKa est.
    6.13 (neutral)

    Molecular weight
    161.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point

    • 142.28 ˚C est.

  • Synonyms

    • 4-ethyl aspartate
    • 4-Ethyl hydrogen L-aspartate
    • 4070-43-3
    • (2S)-2-amino-4-ethoxy-4-oxobutanoic acid
    • L-Aspartic acid, 4-ethyl ester
    • O6NM79A845
    • Aspartic acid, 4-ethyl ester, L-
    • Aspartic acid, 4-ethyl ester
    • 4-Ethyl-L-aspartate
    • UNII-O6NM79A845
    • SCHEMBL1074667
    • KALSWOYBXAHEKF-BYPYZUCNSA-N
    • EINECS 223-779-0
    • (S)-2-Amino-4-ethoxy-4-oxobutanoic acid
    • EN300-7706992
    • Q27285413
    • 4070-43-3

  • Applications

    4-Ethyl hydrogen L-aspartate (CAS number: 4070-43-3) is an L-aspartic acid derivative used as an intermediate and a chiral building block in organic synthesis; in pharmaceuticals, it is viewed as a precursor for the synthesis of drug candidates and peptidomimetics; in chemical synthesis, it serves as a basis for preparing amino acid ester derivatives and chiral peptide linkages; in biochemical and catalysis research, it is used as a substrate for asymmetric reactions and biocatalysis; in materials science, this derivative can be used as a monomer unit or a precursor for poly(aspartate) or functional polymers bearing carboxyl groups; and in the agricultural sector, it may be considered a starting point for the synthesis of biologically active, chiral compounds. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.66
    methanol 26.56
    isopropanol 4.33
    water 154.4
    ethyl acetate 1.43
    n-propanol 4.05
    acetone 5.93
    n-butanol 3.42
    acetonitrile 3.0
    DMF 168.43
    toluene 0.64
    isobutanol 3.33
    1,4-dioxane 10.97
    methyl acetate 2.17
    THF 10.87
    2-butanone 2.71
    n-pentanol 2.41
    sec-butanol 3.76
    n-hexane 0.44
    ethylene glycol 27.45
    NMP 161.1
    cyclohexane 0.64
    DMSO 294.42
    n-butyl acetate 1.53
    n-octanol 1.5
    chloroform 0.8
    n-propyl acetate 1.33
    acetic acid 43.91
    dichloromethane 1.75
    cyclohexanone 10.48
    propylene glycol 18.03
    isopropyl acetate 1.25
    DMAc 132.42
    2-ethoxyethanol 20.2
    isopentanol 4.14
    n-heptane 0.34
    ethyl formate 7.79
    1,2-dichloroethane 1.91
    n-hexanol 1.84
    2-methoxyethanol 41.17
    isobutyl acetate 0.67
    tetrachloromethane 0.54
    n-pentyl acetate 1.28
    transcutol 29.26
    n-heptanol 1.48
    ethylbenzene 1.04
    MIBK 2.14
    2-propoxyethanol 8.71
    tert-butanol 9.39
    MTBE 2.7
    2-butoxyethanol 5.81
    propionic acid 9.77
    o-xylene 1.96
    formic acid 149.56
    diethyl ether 1.1
    m-xylene 1.02
    p-xylene 1.67
    chlorobenzene 0.75
    dimethyl carbonate 3.72
    n-octane 0.18
    formamide 111.47
    cyclopentanone 12.35
    2-pentanone 2.13
    anisole 3.16
    cyclopentyl methyl ether 3.51
    gamma-butyrolactone 21.88
    1-methoxy-2-propanol 16.6
    pyridine 4.57
    3-pentanone 2.0
    furfural 41.99
    n-dodecane 0.11
    diethylene glycol 23.87
    diisopropyl ether 0.59
    tert-amyl alcohol 8.78
    acetylacetone 6.2
    n-hexadecane 0.13
    acetophenone 5.62
    methyl propionate 2.48
    isopentyl acetate 1.97
    trichloroethylene 2.47
    n-nonanol 1.53
    cyclohexanol 4.9
    benzyl alcohol 5.49
    2-ethylhexanol 1.51
    isooctanol 1.49
    dipropyl ether 1.19
    1,2-dichlorobenzene 1.44
    ethyl lactate 4.58
    propylene carbonate 13.21
    n-methylformamide 45.44
    2-pentanol 1.71
    n-pentane 0.31
    1-propoxy-2-propanol 5.18
    1-methoxy-2-propyl acetate 3.9
    2-(2-methoxypropoxy) propanol 13.11
    mesitylene 1.11
    ε-caprolactone 11.41
    p-cymene 1.06
    epichlorohydrin 9.68
    1,1,1-trichloroethane 0.78
    2-aminoethanol 28.24
    morpholine-4-carbaldehyde 82.75
    sulfolane 84.51
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 5.58
    n-hexyl acetate 1.96
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 12.95
    sec-butyl acetate 0.91
    tert-butyl acetate 2.57
    decalin 0.38
    glycerin 50.69
    diglyme 24.33
    acrylic acid 17.18
    isopropyl myristate 0.98
    n-butyric acid 7.7
    acetyl acetate 2.31
    di(2-ethylhexyl) phthalate 3.64
    ethyl propionate 1.55
    nitromethane 42.51
    1,2-diethoxyethane 2.78
    benzonitrile 3.41
    trioctyl phosphate 2.08
    1-bromopropane 0.64
    gamma-valerolactone 39.52
    n-decanol 1.19
    triethyl phosphate 3.23
    4-methyl-2-pentanol 1.51
    propionitrile 1.79
    vinylene carbonate 12.73
    1,1,2-trichlorotrifluoroethane 25.6
    DMS 3.33
    cumene 1.16
    2-octanol 0.99
    2-hexanone 1.78
    octyl acetate 1.42
    limonene 1.37
    1,2-dimethoxyethane 25.86
    ethyl orthosilicate 2.7
    tributyl phosphate 2.51
    diacetone alcohol 9.56
    N,N-dimethylaniline 5.48
    acrylonitrile 4.13
    aniline 2.42
    1,3-propanediol 24.61
    bromobenzene 0.58
    dibromomethane 1.04
    1,1,2,2-tetrachloroethane 2.79
    2-methyl-cyclohexyl acetate 3.14
    tetrabutyl urea 4.79
    diisobutyl methanol 1.28
    2-phenylethanol 3.3
    styrene 0.99
    dioctyl adipate 2.73
    dimethyl sulfate 19.1
    ethyl butyrate 1.88
    methyl lactate 10.22
    butyl lactate 4.03
    diethyl carbonate 2.08
    propanediol butyl ether 11.04
    triethyl orthoformate 2.49
    p-tert-butyltoluene 1.01
    methyl 4-tert-butylbenzoate 7.37
    morpholine 14.2
    tert-butylamine 3.57
    n-dodecanol 0.91
    dimethoxymethane 15.41
    ethylene carbonate 8.62
    cyrene 25.29
    2-ethoxyethyl acetate 2.77
    2-ethylhexyl acetate 1.51
    1,2,4-trichlorobenzene 1.97
    4-methylpyridine 5.01
    dibutyl ether 0.98
    2,6-dimethyl-4-heptanol 1.28
    DEF 13.76
    dimethyl isosorbide 20.41
    tetrachloroethylene 2.56
    eugenol 8.77
    triacetin 5.0
    span 80 8.54
    1,4-butanediol 12.13
    1,1-dichloroethane 0.61
    2-methyl-1-pentanol 3.47
    methyl formate 33.17
    2-methyl-1-butanol 4.26
    n-decane 0.18
    butyronitrile 2.04
    3,7-dimethyl-1-octanol 1.69
    1-chlorooctane 0.45
    1-chlorotetradecane 0.25
    n-nonane 0.18
    undecane 0.14
    tert-butylcyclohexane 0.3
    cyclooctane 0.34
    cyclopentanol 6.48
    tetrahydropyran 2.85
    tert-amyl methyl ether 3.33
    2,5,8-trioxanonane 23.02
    1-hexene 0.7
    2-isopropoxyethanol 8.43
    2,2,2-trifluoroethanol 21.41
    methyl butyrate 3.23

    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