N-Acetyl-L-tyrosine ethyl ester

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  • Identifiers

    CAS number
    840-97-1

    Molecular formula
    C13H17NO4

    SMILES
    CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.39%
    Fruity 38.18%
    Grape 36.72%
    Savory 30.53%
    Sweet 27.56%
    Meaty 27.22%
    Milky 24.02%
    Cooked 23.32%
    Citrus 21.65%
    Roasted 21.52%

     

    Flavor
    Odorless 48.42%
    Fruity 46.28%
    Bitter 40.61%
    Mild 33.65%
    Grape 26.18%
    Bland 25.42%
    Very mild 24.08%
    Orange flower 20.61%
    Sweet-like 20.24%
    Orange blossom 19.63%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    8.58 (weak base)

    Molecular weight
    251.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    442°C

    Flash point

    • 197.71 ˚C est.

  • Synonyms

    • 840-97-1
    • Ac-Tyr-OEt
    • Ethyl N-acetyl-L-tyrosinate
    • N-ACETYL-L-TYROSINE ETHYL ESTER
    • Ethyl N-alpha-acetyl-tyrosinate
    • CHEBI:28828
    • DTXSID20877256
    • RefChem:798167
    • DTXCID201015335
    • 212-663-5
    • ATEE
    • ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate
    • (S)-Ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
    • L-Tyrosine, N-acetyl-, ethyl ester
    • L-ATEE
    • Ethyl acetyl-l-tyrosinate
    • MFCD00002389
    • MFCD00149093
    • Ac-Tyr-OEt H2O
    • NSC 64725
    • NSC 87506
    • Tyrosine, N-acetyl-, ethyl ester, L-
    • L-Tyrosine, N-acetyl-, ethyl ester, hydrate (1:1)
    • EINECS 212-663-5
    • N-Acetyl-L-Tyrosineethylestermonohydrate
    • N-acetyl tyrosine ethylester
    • n-acetyl tyrosine ethyl ester
    • SCHEMBL468756
    • orb2939870
    • CHEMBL3278820
    • ALBB-028186
    • MSK15532
    • AKOS016844077
    • HY-W236261
    • AS-68931
    • FA110832
    • PD196905
    • CS-0298722
    • NS00042415
    • Ethyl N-acetyl-L-tyrosinate (Ac-L-Tyr-OEt)
    • C01657
    • D87592
    • EN300-302678
    • L-Tyrosine, N-acetyl-, ethyl ester, monohydrate
    • (S)-Ethyl2-acetamido-3-(4-hydroxyphenyl)propanoate
    • Q27103918
    • 840-97-1

  • Applications

    N-Acetyl-L-tyrosine ethyl ester (CAS 840-97-1) is a protected amino acid derivative that is frequently used as an intermediate in organic synthesis, with applications in peptide synthesis and pharmaceutical research and development. It serves as a building block for preparing tyrosine-containing peptides and related compounds, is used as a research substrate in biochemical studies, and can act as an intermediate in polymer chemistry for tyrosine-containing materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 102.58
    methanol 236.76
    isopropanol 60.59
    water 4.94
    ethyl acetate 24.34
    n-propanol 56.31
    acetone 75.26
    n-butanol 40.75
    acetonitrile 23.74
    DMF 534.43
    toluene 2.86
    isobutanol 31.63
    1,4-dioxane 99.52
    methyl acetate 35.97
    THF 150.21
    2-butanone 39.75
    n-pentanol 32.37
    sec-butanol 37.36
    n-hexane 0.19
    ethylene glycol 57.0
    NMP 170.2
    cyclohexane 0.28
    DMSO 495.85
    n-butyl acetate 15.96
    n-octanol 6.54
    chloroform 15.0
    n-propyl acetate 15.01
    acetic acid 168.73
    dichloromethane 18.79
    cyclohexanone 62.23
    propylene glycol 57.58
    isopropyl acetate 14.11
    DMAc 624.01
    2-ethoxyethanol 166.51
    isopentanol 35.13
    n-heptane 0.13
    ethyl formate 41.61
    1,2-dichloroethane 16.67
    n-hexanol 14.56
    2-methoxyethanol 309.7
    isobutyl acetate 10.55
    tetrachloromethane 1.48
    n-pentyl acetate 6.61
    transcutol 167.52
    n-heptanol 7.04
    ethylbenzene 3.51
    MIBK 17.55
    2-propoxyethanol 75.26
    tert-butanol 82.61
    MTBE 18.71
    2-butoxyethanol 32.78
    propionic acid 48.28
    o-xylene 3.89
    formic acid 206.83
    diethyl ether 9.51
    m-xylene 3.01
    p-xylene 5.6
    chlorobenzene 6.83
    dimethyl carbonate 25.17
    n-octane 0.14
    formamide 258.13
    cyclopentanone 78.0
    2-pentanone 23.78
    anisole 23.21
    cyclopentyl methyl ether 17.29
    gamma-butyrolactone 92.54
    1-methoxy-2-propanol 128.12
    pyridine 40.57
    3-pentanone 15.52
    furfural 115.77
    n-dodecane 0.23
    diethylene glycol 111.67
    diisopropyl ether 1.94
    tert-amyl alcohol 48.61
    acetylacetone 42.7
    n-hexadecane 0.26
    acetophenone 27.15
    methyl propionate 28.11
    isopentyl acetate 19.89
    trichloroethylene 33.06
    n-nonanol 6.9
    cyclohexanol 22.84
    benzyl alcohol 35.85
    2-ethylhexanol 7.25
    isooctanol 6.35
    dipropyl ether 5.11
    1,2-dichlorobenzene 8.61
    ethyl lactate 21.17
    propylene carbonate 46.66
    n-methylformamide 160.71
    2-pentanol 13.75
    n-pentane 0.1
    1-propoxy-2-propanol 37.34
    1-methoxy-2-propyl acetate 31.37
    2-(2-methoxypropoxy) propanol 47.67
    mesitylene 2.13
    ε-caprolactone 52.54
    p-cymene 2.86
    epichlorohydrin 99.88
    1,1,1-trichloroethane 7.12
    2-aminoethanol 98.01
    morpholine-4-carbaldehyde 204.15
    sulfolane 138.52
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 46.4
    n-hexyl acetate 11.22
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 57.82
    sec-butyl acetate 10.58
    tert-butyl acetate 19.81
    decalin 0.44
    glycerin 123.37
    diglyme 106.81
    acrylic acid 50.79
    isopropyl myristate 5.68
    n-butyric acid 55.0
    acetyl acetate 18.19
    di(2-ethylhexyl) phthalate 12.34
    ethyl propionate 14.84
    nitromethane 195.6
    1,2-diethoxyethane 26.23
    benzonitrile 22.46
    trioctyl phosphate 7.0
    1-bromopropane 4.83
    gamma-valerolactone 162.42
    n-decanol 5.28
    triethyl phosphate 13.39
    4-methyl-2-pentanol 8.97
    propionitrile 19.32
    vinylene carbonate 42.74
    1,1,2-trichlorotrifluoroethane 100.9
    DMS 19.8
    cumene 3.04
    2-octanol 4.23
    2-hexanone 18.84
    octyl acetate 7.68
    limonene 3.41
    1,2-dimethoxyethane 196.37
    ethyl orthosilicate 12.03
    tributyl phosphate 9.58
    diacetone alcohol 51.99
    N,N-dimethylaniline 18.1
    acrylonitrile 31.68
    aniline 18.04
    1,3-propanediol 137.02
    bromobenzene 4.79
    dibromomethane 8.35
    1,1,2,2-tetrachloroethane 29.2
    2-methyl-cyclohexyl acetate 16.26
    tetrabutyl urea 16.47
    diisobutyl methanol 5.15
    2-phenylethanol 21.72
    styrene 4.38
    dioctyl adipate 12.94
    dimethyl sulfate 60.46
    ethyl butyrate 13.97
    methyl lactate 39.87
    butyl lactate 14.73
    diethyl carbonate 13.64
    propanediol butyl ether 36.23
    triethyl orthoformate 14.09
    p-tert-butyltoluene 2.61
    methyl 4-tert-butylbenzoate 24.56
    morpholine 142.6
    tert-butylamine 17.64
    n-dodecanol 4.03
    dimethoxymethane 123.74
    ethylene carbonate 35.1
    cyrene 52.6
    2-ethoxyethyl acetate 17.82
    2-ethylhexyl acetate 12.96
    1,2,4-trichlorobenzene 12.41
    4-methylpyridine 40.92
    dibutyl ether 5.72
    2,6-dimethyl-4-heptanol 5.15
    DEF 64.01
    dimethyl isosorbide 67.42
    tetrachloroethylene 14.89
    eugenol 29.82
    triacetin 21.84
    span 80 28.66
    1,4-butanediol 56.16
    1,1-dichloroethane 8.33
    2-methyl-1-pentanol 30.13
    methyl formate 112.17
    2-methyl-1-butanol 30.69
    n-decane 0.32
    butyronitrile 21.55
    3,7-dimethyl-1-octanol 7.62
    1-chlorooctane 1.8
    1-chlorotetradecane 0.99
    n-nonane 0.24
    undecane 0.26
    tert-butylcyclohexane 0.37
    cyclooctane 0.12
    cyclopentanol 30.57
    tetrahydropyran 31.77
    tert-amyl methyl ether 14.82
    2,5,8-trioxanonane 83.97
    1-hexene 1.56
    2-isopropoxyethanol 67.1
    2,2,2-trifluoroethanol 56.43
    methyl butyrate 25.97

    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