Methyl tyrosinate hydrochloride

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  • Identifiers

    CAS number
    3417-91-2

    Molecular formula
    C10H14ClNO3

    SMILES
    COC(=O)[C@H](CC1=CC=C(C=C1)O)N.Cl

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 49.93%
    Sweet 31.69%
    Grape 30.05%
    Fruity 25.56%
    Savory 24.84%
    Bitter 23.43%
    Vanilla 22.8%
    Milky 21.83%
    Phenolic 19.92%
    Cooked 19.7%

     

    Flavor
    Odorless 45.1%
    Bitter 44.55%
    Fruity 37.83%
    Mild 36.06%
    Bland 24.31%
    Grape 21.74%
    Orange flower 20.97%
    Orange blossom 20.5%
    Sweet-like 20.39%
    Petitgrain 19.9%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.3 (neutral)

    Molecular weight
    231.67 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    365°C

    Flash point

    • 163.4 ˚C est.

  • Synonyms

    • Methyl L-tyrosinate hydrochloride
    • methyl tyrosinate hydrochloride
    • L-Tyrosine, methyl ester, hydrochloride
    • EINECS 222-313-3
    • L-Tyrosine, methyl ester, hydrochloride (1:1)
    • W42M0MI271
    • NSC 65609
    • Tyrosine methylester hydrochloride, L-
    • (S)-tyrosine methyl ester hydrochloride
    • METHYL TYROSINATE HCL
    • DTXSID20883973
    • NSC-65609
    • TYROSINE, METHYL ESTER, HYDROCHLORIDE, L-
    • (2s)-methyl 2-ammonio-3-(4-hydroxyphenyl)propionate chloride
    • RefChem:818113
    • DTXCID901023448
    • METHYL TYROSINATE HCL [INCI]
    • 222-313-3
    • 3417-91-2
    • L-Tyrosine methyl ester hydrochloride
    • H-Tyr-OMe.HCl
    • H-Tyr-Ome HCl
    • L-Tyrosine methyl ester HCl
    • MFCD00012607
    • Tyrosine methyl ester hydrochloride
    • (S)-2-Amino-3-(4-hydroxy-phenyl)-propionic acid methyl ester hydrochloride
    • M02995
    • methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
    • Tyr-OMe.HCl
    • UNII-W42M0MI271
    • Tyr-OMe.hydrochloride
    • H-Tyr-OMe . HCl
    • H-Tyr-OMe hydrochloride
    • methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
    • SCHEMBL919401
    • orb1944922
    • tyrosine methylesterhydrochloride
    • CHEMBL1221906
    • (L)-tyrosine methyl ester HCl salt
    • L-tyrosine-methyl ester hydrochloride
    • (S)-2-Amino-3-(4-hydroxy-phenyl)-propionic acidmethyl ester hydrochloride
    • AKOS015845883
    • AKOS015888349
    • CS-W012944
    • FT37766
    • HY-W012228
    • AC-14499
    • AS-12765
    • PD196847
    • SY015879
    • (L)-tyrosine, methyl ester, hydrochloride
    • DB-030036
    • NS00083683
    • ST50307167
    • T1108
    • Methyl L-tyrosinate--hydrogen chloride (1/1)
    • EN300-7386256
    • 417T912
    • Q27292275
    • methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate, chloride
    • (2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-aminium chloride
    • (S)-2-amino-3-(4-hydroxyphenyl)propionic acid methyl ester hydrochloride
    • 3417-91-2

  • Applications

    Methyl tyrosinate hydrochloride (CAS 3417-91-2) is primarily used as a protected amino acid derivative and building block in peptide synthesis and in the preparation of tyrosine-containing compounds, supporting pharmaceutical manufacturing and medicinal chemistry research. It serves as a building block for tyrosine-containing compounds in organic synthesis and drug development. In biochemical and medicinal chemistry research, it can be used as a reagent or a tyrosine surrogate for SAR studies. The hydrochloride salt improves water solubility and facilitates solution-phase reactions and purification workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.09
    methanol 21.8
    isopropanol 2.56
    water 4.02
    ethyl acetate 12.54
    n-propanol 2.33
    acetone 2.66
    n-butanol 2.6
    acetonitrile 2.73
    DMF 43.6
    toluene 2.76
    isobutanol 2.04
    1,4-dioxane 30.16
    methyl acetate 5.55
    THF 26.04
    2-butanone 2.81
    n-pentanol 2.19
    sec-butanol 2.2
    n-hexane 0.06
    ethylene glycol 24.06
    NMP 31.35
    cyclohexane 0.19
    DMSO 63.16
    n-butyl acetate 2.09
    n-octanol 1.88
    chloroform 2.15
    n-propyl acetate 3.46
    acetic acid 60.91
    dichloromethane 2.78
    cyclohexanone 12.89
    propylene glycol 14.0
    isopropyl acetate 4.82
    DMAc 95.34
    2-ethoxyethanol 55.35
    isopentanol 4.25
    n-heptane 0.21
    ethyl formate 9.57
    1,2-dichloroethane 2.22
    n-hexanol 3.22
    2-methoxyethanol 92.49
    isobutyl acetate 2.03
    tetrachloromethane 0.62
    n-pentyl acetate 2.06
    transcutol 78.27
    n-heptanol 3.31
    ethylbenzene 1.57
    MIBK 4.57
    2-propoxyethanol 27.68
    tert-butanol 14.45
    MTBE 3.04
    2-butoxyethanol 15.46
    propionic acid 10.67
    o-xylene 3.77
    formic acid 181.66
    diethyl ether 1.44
    m-xylene 3.16
    p-xylene 2.06
    chlorobenzene 2.19
    dimethyl carbonate 9.59
    n-octane 0.16
    formamide 179.93
    cyclopentanone 15.04
    2-pentanone 3.66
    anisole 7.36
    cyclopentyl methyl ether 7.08
    gamma-butyrolactone 33.66
    1-methoxy-2-propanol 38.88
    pyridine 10.95
    3-pentanone 2.9
    furfural 54.44
    n-dodecane 0.14
    diethylene glycol 63.22
    diisopropyl ether 0.95
    tert-amyl alcohol 8.47
    acetylacetone 17.53
    n-hexadecane 0.16
    acetophenone 10.86
    methyl propionate 9.37
    isopentyl acetate 3.27
    trichloroethylene 6.5
    n-nonanol 2.25
    cyclohexanol 4.79
    benzyl alcohol 11.96
    2-ethylhexanol 2.49
    isooctanol 3.2
    dipropyl ether 2.1
    1,2-dichlorobenzene 2.98
    ethyl lactate 9.23
    propylene carbonate 16.62
    n-methylformamide 28.41
    2-pentanol 1.66
    n-pentane 0.06
    1-propoxy-2-propanol 12.88
    1-methoxy-2-propyl acetate 10.85
    2-(2-methoxypropoxy) propanol 22.24
    mesitylene 2.21
    ε-caprolactone 16.05
    p-cymene 1.7
    epichlorohydrin 22.64
    1,1,1-trichloroethane 1.61
    2-aminoethanol 27.31
    morpholine-4-carbaldehyde 74.09
    sulfolane 44.72
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 7.81
    n-hexyl acetate 3.1
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 28.86
    sec-butyl acetate 2.3
    tert-butyl acetate 7.3
    decalin 0.23
    glycerin 66.14
    diglyme 53.18
    acrylic acid 17.23
    isopropyl myristate 1.82
    n-butyric acid 16.06
    acetyl acetate 10.33
    di(2-ethylhexyl) phthalate 5.15
    ethyl propionate 4.16
    nitromethane 77.25
    1,2-diethoxyethane 7.35
    benzonitrile 5.33
    trioctyl phosphate 2.95
    1-bromopropane 0.5
    gamma-valerolactone 53.56
    n-decanol 1.88
    triethyl phosphate 4.78
    4-methyl-2-pentanol 2.37
    propionitrile 1.66
    vinylene carbonate 16.36
    1,1,2-trichlorotrifluoroethane 44.82
    DMS 6.31
    cumene 1.45
    2-octanol 1.5
    2-hexanone 2.67
    octyl acetate 2.57
    limonene 1.94
    1,2-dimethoxyethane 44.24
    ethyl orthosilicate 4.43
    tributyl phosphate 3.13
    diacetone alcohol 22.04
    N,N-dimethylaniline 6.79
    acrylonitrile 4.59
    aniline 7.73
    1,3-propanediol 35.64
    bromobenzene 1.66
    dibromomethane 1.12
    1,1,2,2-tetrachloroethane 5.74
    2-methyl-cyclohexyl acetate 5.49
    tetrabutyl urea 5.49
    diisobutyl methanol 2.32
    2-phenylethanol 9.06
    styrene 1.59
    dioctyl adipate 4.48
    dimethyl sulfate 22.43
    ethyl butyrate 3.5
    methyl lactate 18.79
    butyl lactate 5.46
    diethyl carbonate 3.46
    propanediol butyl ether 15.46
    triethyl orthoformate 4.32
    p-tert-butyltoluene 1.68
    methyl 4-tert-butylbenzoate 12.6
    morpholine 34.9
    tert-butylamine 3.13
    n-dodecanol 1.57
    dimethoxymethane 31.36
    ethylene carbonate 11.96
    cyrene 30.48
    2-ethoxyethyl acetate 6.7
    2-ethylhexyl acetate 2.19
    1,2,4-trichlorobenzene 4.08
    4-methylpyridine 8.64
    dibutyl ether 1.43
    2,6-dimethyl-4-heptanol 2.32
    DEF 14.38
    dimethyl isosorbide 34.42
    tetrachloroethylene 5.2
    eugenol 16.37
    triacetin 9.82
    span 80 14.36
    1,4-butanediol 15.64
    1,1-dichloroethane 0.87
    2-methyl-1-pentanol 3.97
    methyl formate 26.95
    2-methyl-1-butanol 3.35
    n-decane 0.2
    butyronitrile 2.0
    3,7-dimethyl-1-octanol 2.58
    1-chlorooctane 0.62
    1-chlorotetradecane 0.42
    n-nonane 0.15
    undecane 0.16
    tert-butylcyclohexane 0.2
    cyclooctane 0.16
    cyclopentanol 4.86
    tetrahydropyran 4.47
    tert-amyl methyl ether 3.29
    2,5,8-trioxanonane 45.98
    1-hexene 0.22
    2-isopropoxyethanol 24.44
    2,2,2-trifluoroethanol 31.98
    methyl butyrate 5.79

    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