N-acetylhistidine monohydrate

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  • Identifiers

    CAS number
    39145-52-3

    Molecular formula
    C8H13N3O4

    SMILES
    CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O.O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 71.93%
    Savory 37.86%
    Meaty 33.16%
    Cooked 27.7%
    Roasted 26.53%
    Nutty 21.46%
    Milky 20.09%
    Popcorn 19.62%
    Burnt 18.88%
    Cocoa 17.69%

     

    Flavor
    Odorless 63.59%
    Bitter 55.58%
    Bland 30.79%
    Mild 30.44%
    Very mild 29.07%
    Sweet-like 22.28%
    Yeast 21.71%
    Roasted peanuts 19.94%
    Bread crust 19.92%
    Nitrile 19.57%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.04 (neutral)

    Molecular weight
    215.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    403°C

    Flash point

    • 266.09 ˚C est.

  • Synonyms

    • 39145-52-3
    • Acetyl histidine
    • N-Acetyl-L-histidine hydrate
    • L-Histidine, N-acetyl-, monohydrate
    • L-N-acetylhistidine monohydrate
    • PQ2TC3X11O
    • N-ACETYLHISTIDINE MONOHYDRATE
    • RefChem:199350
    • ac-his-oh.h2o
    • N-Acetyl-L-histidine Monohydrate
    • Ac-His-OH H2O
    • MFCD00149320
    • (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoic acid;hydrate
    • N-Acetyl-L-histidine (monohydrate)
    • (2S)-2-(Acetylamino)-3-(1H-imidazol-4-yl)propanoic acid hydrate
    • N-Acetyl-L-histidine Monohydrate
    • Ac-L-His-OH H2O
    • UNII-PQ2TC3X11O
    • Ac-L-His-OH.H2O
    • acetylhistidine monohydrate
    • Nalpha-Acetyl-L-Histidine H2O
    • orb1909108
    • SCHEMBL6933673
    • SCHEMBL8680774
    • PSWSDQRXCOJSFC-FJXQXJEOSA-N
    • DTXSID901021292
    • (2S)-2-ACETAMIDO-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID HYDRATE
    • AKOS024464820
    • AKOS037748826
    • CS-W014896
    • HY-W014180
    • AS-49156
    • SY066818
    • ST50307096
    • EN300-198771
    • L-HISTIDINE, N-ACETYL-, HYDRATE (1:1)
    • F045355
    • Q27286699
    • (2S)-2-(acetylamino)-3-imidazol-4-ylpropanoic acid, hydrate
    • 39145-52-3

  • Applications

    N-acetylhistidine monohydrate (CAS 39145-52-3) is used as a chemical intermediate in the synthesis of histidine-containing compounds and peptide mimetics for pharmaceutical research; as a building block for biochemical studies and enzymatic assays; may function as a buffering and metal-chelating additive in formulation development; evaluated for cosmetic/personal care applications as a conditioning or formulation-stabilizing ingredient; and can serve as a precursor for polymeric or peptide-based materials in materials science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.23
    methanol 8.65
    isopropanol 1.75
    water 59.87
    ethyl acetate 0.45
    n-propanol 1.96
    acetone 1.01
    n-butanol 1.42
    acetonitrile 0.68
    DMF 272.29
    toluene 0.2
    isobutanol 1.51
    1,4-dioxane 4.97
    methyl acetate 0.85
    THF 5.95
    2-butanone 1.03
    n-pentanol 1.17
    sec-butanol 1.73
    n-hexane 0.1
    ethylene glycol 14.36
    NMP 139.51
    cyclohexane 0.1
    DMSO 78.03
    n-butyl acetate 0.67
    n-octanol 0.43
    chloroform 0.28
    n-propyl acetate 0.53
    acetic acid 9.12
    dichloromethane 0.52
    cyclohexanone 3.78
    propylene glycol 11.3
    isopropyl acetate 0.38
    DMAc 163.0
    2-ethoxyethanol 13.77
    isopentanol 1.71
    n-heptane 0.09
    ethyl formate 4.0
    1,2-dichloroethane 0.46
    n-hexanol 0.82
    2-methoxyethanol 37.27
    isobutyl acetate 0.35
    tetrachloromethane 0.17
    n-pentyl acetate 0.4
    transcutol 7.9
    n-heptanol 0.62
    ethylbenzene 0.28
    MIBK 0.64
    2-propoxyethanol 7.43
    tert-butanol 2.91
    MTBE 0.58
    2-butoxyethanol 3.9
    propionic acid 3.29
    o-xylene 0.43
    formic acid 74.37
    diethyl ether 0.39
    m-xylene 0.26
    p-xylene 0.51
    chlorobenzene 0.17
    dimethyl carbonate 2.3
    n-octane 0.04
    formamide 56.88
    cyclopentanone 5.45
    2-pentanone 0.66
    anisole 0.86
    cyclopentyl methyl ether 1.56
    gamma-butyrolactone 10.32
    1-methoxy-2-propanol 13.06
    pyridine 2.31
    3-pentanone 0.74
    furfural 23.04
    n-dodecane 0.03
    diethylene glycol 18.78
    diisopropyl ether 0.14
    tert-amyl alcohol 2.58
    acetylacetone 1.4
    n-hexadecane 0.03
    acetophenone 1.67
    methyl propionate 1.27
    isopentyl acetate 0.85
    trichloroethylene 0.66
    n-nonanol 0.48
    cyclohexanol 1.68
    benzyl alcohol 2.08
    2-ethylhexanol 0.55
    isooctanol 0.56
    dipropyl ether 0.56
    1,2-dichlorobenzene 0.29
    ethyl lactate 2.43
    propylene carbonate 5.88
    n-methylformamide 46.07
    2-pentanol 0.66
    n-pentane 0.05
    1-propoxy-2-propanol 3.48
    1-methoxy-2-propyl acetate 1.76
    2-(2-methoxypropoxy) propanol 5.94
    mesitylene 0.24
    ε-caprolactone 5.14
    p-cymene 0.27
    epichlorohydrin 4.67
    1,1,1-trichloroethane 0.19
    2-aminoethanol 15.85
    morpholine-4-carbaldehyde 71.63
    sulfolane 31.45
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 2.3
    n-hexyl acetate 0.51
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 5.73
    sec-butyl acetate 0.35
    tert-butyl acetate 0.62
    decalin 0.07
    glycerin 42.99
    diglyme 11.81
    acrylic acid 5.8
    isopropyl myristate 0.26
    n-butyric acid 2.54
    acetyl acetate 0.44
    di(2-ethylhexyl) phthalate 1.11
    ethyl propionate 0.67
    nitromethane 12.39
    1,2-diethoxyethane 0.88
    benzonitrile 1.22
    trioctyl phosphate 0.66
    1-bromopropane 0.24
    gamma-valerolactone 25.75
    n-decanol 0.38
    triethyl phosphate 1.39
    4-methyl-2-pentanol 0.56
    propionitrile 0.87
    vinylene carbonate 5.58
    1,1,2-trichlorotrifluoroethane 14.54
    DMS 1.03
    cumene 0.28
    2-octanol 0.35
    2-hexanone 0.75
    octyl acetate 0.39
    limonene 0.31
    1,2-dimethoxyethane 18.92
    ethyl orthosilicate 1.2
    tributyl phosphate 0.8
    diacetone alcohol 3.21
    N,N-dimethylaniline 1.6
    acrylonitrile 1.97
    aniline 0.87
    1,3-propanediol 12.92
    bromobenzene 0.13
    dibromomethane 0.27
    1,1,2,2-tetrachloroethane 0.76
    2-methyl-cyclohexyl acetate 1.04
    tetrabutyl urea 1.88
    diisobutyl methanol 0.44
    2-phenylethanol 1.2
    styrene 0.24
    dioctyl adipate 0.73
    dimethyl sulfate 10.33
    ethyl butyrate 0.84
    methyl lactate 6.71
    butyl lactate 1.86
    diethyl carbonate 0.89
    propanediol butyl ether 5.21
    triethyl orthoformate 1.27
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 2.4
    morpholine 9.16
    tert-butylamine 0.93
    n-dodecanol 0.29
    dimethoxymethane 12.73
    ethylene carbonate 3.68
    cyrene 13.82
    2-ethoxyethyl acetate 0.77
    2-ethylhexyl acetate 0.66
    1,2,4-trichlorobenzene 0.42
    4-methylpyridine 2.51
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.44
    DEF 8.53
    dimethyl isosorbide 8.84
    tetrachloroethylene 0.62
    eugenol 3.88
    triacetin 1.3
    span 80 3.4
    1,4-butanediol 7.24
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 1.36
    methyl formate 25.27
    2-methyl-1-butanol 1.8
    n-decane 0.05
    butyronitrile 0.87
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.1
    1-chlorotetradecane 0.06
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.05
    cyclooctane 0.05
    cyclopentanol 3.17
    tetrahydropyran 1.45
    tert-amyl methyl ether 0.83
    2,5,8-trioxanonane 9.94
    1-hexene 0.26
    2-isopropoxyethanol 4.59
    2,2,2-trifluoroethanol 8.75
    methyl butyrate 1.54

    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