L-Histidine, N-L-tyrosyl-, monohydrochloride

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  • Identifiers

    CAS number
    94111-42-9

    Molecular formula
    C15H19ClN4O4

    SMILES
    C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N)O.Cl

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.39%
    Savory 38.39%
    Meaty 26.84%
    Cooked 23.38%
    Cooling 23.16%
    Milky 20.22%
    Bitter 19.8%
    Roasted 15.43%
    Burnt 15.43%
    Fishy 14.84%

     

    Flavor
    Bitter 80.99%
    Odorless 57.36%
    Bland 33.64%
    Mild 25.24%
    Sweet-like 22.25%
    Nitrile 20.15%
    Cedarleaf 18.82%
    Yeast 18.79%
    Very mild 18.64%
    Very strong 18.09%

     

    Odor impact est.
    Odorless

  • Properties

    pKa est.
    6.83 (neutral)

    Molecular weight
    354.79 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    667°C

    Flash point

    • 318.81 ˚C est.

  • Synonyms

    • SCHEMBL924823
    • SCHEMBL20335511
    • DTXSID301021818
    • L-Histidine, N-L-tyrosyl-, monohydrochloride
    • 94111-42-9
    • 94111-42-9

  • Applications

    L-Histidine, N-L-tyrosyl-, monohydrochloride (CAS 94111-42-9) is primarily used as a peptide building block and pharmaceutical intermediate, enabling synthesis of dipeptide-containing compounds. In biomedical and biochemical research, it serves as a dipeptide substrate/ligand and as a reference standard for analytical assays (such as LC–MS/HPLC). The salt form improves solubility and handling in laboratory formulations. It is also evaluated as a potential metal ion chelator in formulations and analytical reagents, and may be explored in cosmetic peptide research or skin-care formulations as part of peptide-based studies, subject to formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.49
    methanol 2.28
    isopropanol 0.49
    water 5.14
    ethyl acetate 0.45
    n-propanol 0.44
    acetone 0.9
    n-butanol 0.44
    acetonitrile 0.34
    DMF 58.05
    toluene 0.08
    isobutanol 0.27
    1,4-dioxane 1.54
    methyl acetate 0.54
    THF 3.86
    2-butanone 0.8
    n-pentanol 0.39
    sec-butanol 0.52
    n-hexane 0.04
    ethylene glycol 6.74
    NMP 46.46
    cyclohexane 0.03
    DMSO 48.68
    n-butyl acetate 0.24
    n-octanol 0.08
    chloroform 0.06
    n-propyl acetate 0.3
    acetic acid 9.96
    dichloromethane 0.07
    cyclohexanone 1.67
    propylene glycol 5.76
    isopropyl acetate 0.3
    DMAc 78.88
    2-ethoxyethanol 10.66
    isopentanol 0.42
    n-heptane 0.05
    ethyl formate 0.96
    1,2-dichloroethane 0.09
    n-hexanol 0.33
    2-methoxyethanol 25.91
    isobutyl acetate 0.11
    tetrachloromethane 0.05
    n-pentyl acetate 0.13
    transcutol 4.63
    n-heptanol 0.26
    ethylbenzene 0.09
    MIBK 0.37
    2-propoxyethanol 5.08
    tert-butanol 0.75
    MTBE 0.22
    2-butoxyethanol 2.05
    propionic acid 1.59
    o-xylene 0.13
    formic acid 62.75
    diethyl ether 0.24
    m-xylene 0.08
    p-xylene 0.16
    chlorobenzene 0.04
    dimethyl carbonate 1.81
    n-octane 0.02
    formamide 61.86
    cyclopentanone 3.44
    2-pentanone 0.68
    anisole 0.33
    cyclopentyl methyl ether 0.89
    gamma-butyrolactone 5.01
    1-methoxy-2-propanol 11.7
    pyridine 1.02
    3-pentanone 0.64
    furfural 7.32
    n-dodecane 0.01
    diethylene glycol 15.14
    diisopropyl ether 0.08
    tert-amyl alcohol 0.72
    acetylacetone 1.72
    n-hexadecane 0.01
    acetophenone 0.68
    methyl propionate 1.07
    isopentyl acetate 0.23
    trichloroethylene 0.2
    n-nonanol 0.12
    cyclohexanol 0.6
    benzyl alcohol 0.71
    2-ethylhexanol 0.18
    isooctanol 0.2
    dipropyl ether 0.47
    1,2-dichlorobenzene 0.07
    ethyl lactate 1.48
    propylene carbonate 1.62
    n-methylformamide 14.08
    2-pentanol 0.35
    n-pentane 0.02
    1-propoxy-2-propanol 2.23
    1-methoxy-2-propyl acetate 1.09
    2-(2-methoxypropoxy) propanol 2.35
    mesitylene 0.07
    ε-caprolactone 1.8
    p-cymene 0.07
    epichlorohydrin 1.84
    1,1,1-trichloroethane 0.05
    2-aminoethanol 6.05
    morpholine-4-carbaldehyde 32.89
    sulfolane 18.56
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.02
    n-hexyl acetate 0.11
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 2.94
    sec-butyl acetate 0.19
    tert-butyl acetate 0.36
    decalin 0.02
    glycerin 40.55
    diglyme 6.66
    acrylic acid 3.46
    isopropyl myristate 0.07
    n-butyric acid 1.71
    acetyl acetate 0.33
    di(2-ethylhexyl) phthalate 0.21
    ethyl propionate 0.46
    nitromethane 16.7
    1,2-diethoxyethane 0.49
    benzonitrile 0.25
    trioctyl phosphate 0.14
    1-bromopropane 0.05
    gamma-valerolactone 14.18
    n-decanol 0.1
    triethyl phosphate 0.51
    4-methyl-2-pentanol 0.2
    propionitrile 0.25
    vinylene carbonate 1.27
    1,1,2-trichlorotrifluoroethane 10.56
    DMS 0.39
    cumene 0.08
    2-octanol 0.12
    2-hexanone 0.41
    octyl acetate 0.11
    limonene 0.08
    1,2-dimethoxyethane 8.82
    ethyl orthosilicate 0.5
    tributyl phosphate 0.17
    diacetone alcohol 2.55
    N,N-dimethylaniline 0.5
    acrylonitrile 0.6
    aniline 0.43
    1,3-propanediol 6.33
    bromobenzene 0.03
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.27
    2-methyl-cyclohexyl acetate 0.31
    tetrabutyl urea 0.53
    diisobutyl methanol 0.15
    2-phenylethanol 0.44
    styrene 0.08
    dioctyl adipate 0.16
    dimethyl sulfate 5.9
    ethyl butyrate 0.41
    methyl lactate 5.66
    butyl lactate 0.56
    diethyl carbonate 0.32
    propanediol butyl ether 1.65
    triethyl orthoformate 0.62
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 0.9
    morpholine 3.36
    tert-butylamine 0.18
    n-dodecanol 0.09
    dimethoxymethane 8.29
    ethylene carbonate 0.87
    cyrene 7.34
    2-ethoxyethyl acetate 0.34
    2-ethylhexyl acetate 0.16
    1,2,4-trichlorobenzene 0.1
    4-methylpyridine 0.72
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.15
    DEF 4.28
    dimethyl isosorbide 3.64
    tetrachloroethylene 0.27
    eugenol 1.42
    triacetin 0.52
    span 80 1.25
    1,4-butanediol 3.05
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 0.36
    methyl formate 8.03
    2-methyl-1-butanol 0.44
    n-decane 0.02
    butyronitrile 0.25
    3,7-dimethyl-1-octanol 0.08
    1-chlorooctane 0.03
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.13
    tetrahydropyran 0.59
    tert-amyl methyl ether 0.35
    2,5,8-trioxanonane 5.42
    1-hexene 0.11
    2-isopropoxyethanol 2.96
    2,2,2-trifluoroethanol 7.01
    methyl butyrate 0.76

    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