N-Hexanoyltyrosine methyl ester

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  • Identifiers

    CAS number
    1104874-94-3

    Molecular formula
    C16H23NO4

    SMILES
    CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 44.81%
    Savory 36.58%
    Cooling 34.28%
    Meaty 28.25%
    Herbal 27.85%
    Mint 25.31%
    Milky 23.63%
    Roasted 22.62%
    Citrus 21.87%
    Grapefruit 21.67%

     

    Flavor
    Odorless 46.56%
    Bitter 39.93%
    Bland 32.73%
    Mild 29.84%
    Fruity 20.51%
    Sweet-like 20.45%
    Ethyl benzoate 19.27%
    Heather 19.26%
    Parsley 19.13%
    Cedarleaf 19.04%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.46 (weak base)

    Molecular weight
    293.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    493°C

    Flash point

    • 192.73 ˚C est.

  • Synonyms

    • 1104874-94-3
    • Defensamide
    • methyl caprooyl tyrosinate
    • N-Hexanoyltyrosine methyl ester
    • UNII-8GJP2KSJ0T
    • 8GJP2KSJ0T
    • L-Tyrosine, N-(1-oxohexyl)-, methyl ester
    • (S)-Methyl 2-(hexanamido)-3-(4-hydroxyphenyl)propanoate
    • DTXSID40149265
    • METHYL CAPROOYL TYROSINATE [WHO-DD]
    • RefChem:163468
    • DTXCID0071756
    • METHYL CAPROOYL TYROSINATE [INCI]
    • MHP
    • methyl (2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoate
    • (S)-methyl 2-hexanamido-3-(4-hydroxyphenyl)propanoate
    • Defensamide(MHP)
    • Defensamide (MHP)
    • Defensamide(MHP)?
    • SCHEMBL43741
    • Methyl N-hexanoyl-L-tyrosinate
    • orb1302677
    • GLXC-06449
    • EX-A3022
    • s6512
    • ZB1539
    • AKOS037648515
    • CS-6839
    • AC-36301
    • BS-14361
    • DA-75528
    • N-(1-Oxohexyl)-L-tyrosine? methyl ester
    • HY-101572
    • D80653
    • Q27270419
    • 1104874-94-3

  • Applications

    N-Hexanoyltyrosine methyl ester (CAS 1104874-94-3) is an amino acid derivative primarily used as an intermediate and building block in chemical synthesis. In pharmaceutical development, it can serve as a precursor for peptide synthesis and as a chiral building block for asymmetric routes. In cosmetics and personal care, the compound is evaluated as an intermediate or precursor for functional actives and moisturizing formulations. In polymer and materials science, it may be used as a functionalized amino acid derivative incorporated into polymers or as a starting point for new monomers. In fragrance chemistry, amino acid derivatives are sometimes explored as odorant precursors or stabilizers in formulations, so N-Hexanoyltyrosine methyl ester may be studied for related scent applications. Note: use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 366.13
    methanol 1159.97
    isopropanol 115.28
    water 0.99
    ethyl acetate 229.44
    n-propanol 166.92
    acetone 335.48
    n-butanol 111.73
    acetonitrile 98.42
    DMF 688.47
    toluene 15.76
    isobutanol 67.59
    1,4-dioxane 243.23
    methyl acetate 167.34
    THF 252.06
    2-butanone 154.83
    n-pentanol 71.5
    sec-butanol 75.1
    n-hexane 0.25
    ethylene glycol 91.08
    NMP 247.07
    cyclohexane 0.79
    DMSO 849.18
    n-butyl acetate 46.64
    n-octanol 9.88
    chloroform 73.78
    n-propyl acetate 60.26
    acetic acid 484.8
    dichloromethane 101.89
    cyclohexanone 187.68
    propylene glycol 122.78
    isopropyl acetate 86.42
    DMAc 882.46
    2-ethoxyethanol 368.2
    isopentanol 80.42
    n-heptane 0.25
    ethyl formate 102.24
    1,2-dichloroethane 100.46
    n-hexanol 29.78
    2-methoxyethanol 920.24
    isobutyl acetate 31.79
    tetrachloromethane 5.0
    n-pentyl acetate 21.34
    transcutol 576.08
    n-heptanol 14.33
    ethylbenzene 9.37
    MIBK 57.15
    2-propoxyethanol 159.41
    tert-butanol 130.69
    MTBE 48.79
    2-butoxyethanol 69.99
    propionic acid 144.01
    o-xylene 13.67
    formic acid 420.65
    diethyl ether 39.4
    m-xylene 11.41
    p-xylene 13.43
    chlorobenzene 25.33
    dimethyl carbonate 82.33
    n-octane 0.25
    formamide 757.29
    cyclopentanone 206.95
    2-pentanone 120.75
    anisole 47.24
    cyclopentyl methyl ether 54.3
    gamma-butyrolactone 253.96
    1-methoxy-2-propanol 363.89
    pyridine 124.77
    3-pentanone 67.06
    furfural 217.5
    n-dodecane 0.36
    diethylene glycol 224.86
    diisopropyl ether 6.77
    tert-amyl alcohol 90.49
    acetylacetone 212.91
    n-hexadecane 0.41
    acetophenone 61.86
    methyl propionate 163.38
    isopentyl acetate 48.29
    trichloroethylene 169.92
    n-nonanol 10.78
    cyclohexanol 58.04
    benzyl alcohol 75.72
    2-ethylhexanol 12.81
    isooctanol 12.47
    dipropyl ether 9.52
    1,2-dichlorobenzene 26.28
    ethyl lactate 47.32
    propylene carbonate 120.02
    n-methylformamide 387.05
    2-pentanol 36.92
    n-pentane 0.23
    1-propoxy-2-propanol 73.97
    1-methoxy-2-propyl acetate 93.47
    2-(2-methoxypropoxy) propanol 78.2
    mesitylene 6.51
    ε-caprolactone 148.43
    p-cymene 5.74
    epichlorohydrin 289.28
    1,1,1-trichloroethane 36.67
    2-aminoethanol 232.36
    morpholine-4-carbaldehyde 346.25
    sulfolane 288.52
    2,2,4-trimethylpentane 0.59
    2-methyltetrahydrofuran 111.2
    n-hexyl acetate 27.92
    isooctane 0.37
    2-(2-butoxyethoxy)ethanol 126.37
    sec-butyl acetate 38.51
    tert-butyl acetate 81.02
    decalin 0.94
    glycerin 203.79
    diglyme 259.09
    acrylic acid 135.01
    isopropyl myristate 11.13
    n-butyric acid 204.55
    acetyl acetate 106.31
    di(2-ethylhexyl) phthalate 21.35
    ethyl propionate 51.9
    nitromethane 732.55
    1,2-diethoxyethane 80.64
    benzonitrile 47.34
    trioctyl phosphate 11.36
    1-bromopropane 16.46
    gamma-valerolactone 416.62
    n-decanol 8.28
    triethyl phosphate 23.6
    4-methyl-2-pentanol 21.51
    propionitrile 54.79
    vinylene carbonate 97.89
    1,1,2-trichlorotrifluoroethane 245.2
    DMS 52.83
    cumene 7.05
    2-octanol 7.53
    2-hexanone 47.84
    octyl acetate 15.35
    limonene 7.17
    1,2-dimethoxyethane 309.99
    ethyl orthosilicate 22.09
    tributyl phosphate 15.67
    diacetone alcohol 151.9
    N,N-dimethylaniline 30.49
    acrylonitrile 101.41
    aniline 57.18
    1,3-propanediol 347.49
    bromobenzene 20.26
    dibromomethane 41.24
    1,1,2,2-tetrachloroethane 126.95
    2-methyl-cyclohexyl acetate 32.12
    tetrabutyl urea 24.61
    diisobutyl methanol 9.18
    2-phenylethanol 48.1
    styrene 12.96
    dioctyl adipate 24.14
    dimethyl sulfate 130.81
    ethyl butyrate 35.3
    methyl lactate 110.87
    butyl lactate 32.58
    diethyl carbonate 29.2
    propanediol butyl ether 68.22
    triethyl orthoformate 27.88
    p-tert-butyltoluene 5.76
    methyl 4-tert-butylbenzoate 46.38
    morpholine 361.07
    tert-butylamine 29.07
    n-dodecanol 6.23
    dimethoxymethane 390.28
    ethylene carbonate 88.25
    cyrene 89.31
    2-ethoxyethyl acetate 68.45
    2-ethylhexyl acetate 29.67
    1,2,4-trichlorobenzene 37.21
    4-methylpyridine 101.26
    dibutyl ether 10.76
    2,6-dimethyl-4-heptanol 9.18
    DEF 186.69
    dimethyl isosorbide 120.88
    tetrachloroethylene 71.92
    eugenol 54.49
    triacetin 56.82
    span 80 53.67
    1,4-butanediol 102.7
    1,1-dichloroethane 49.93
    2-methyl-1-pentanol 58.73
    methyl formate 231.15
    2-methyl-1-butanol 67.42
    n-decane 0.5
    butyronitrile 52.76
    3,7-dimethyl-1-octanol 13.02
    1-chlorooctane 3.33
    1-chlorotetradecane 1.72
    n-nonane 0.37
    undecane 0.41
    tert-butylcyclohexane 0.74
    cyclooctane 0.31
    cyclopentanol 68.37
    tetrahydropyran 89.75
    tert-amyl methyl ether 37.32
    2,5,8-trioxanonane 176.05
    1-hexene 2.25
    2-isopropoxyethanol 162.36
    2,2,2-trifluoroethanol 120.04
    methyl butyrate 76.6

    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