Phenylacetylglycine

Overview IFRA Request a quote

  • Identifiers

    CAS number
    500-98-1

    Molecular formula
    C10H11NO3

    SMILES
    C1=CC=C(C=C1)CC(=O)NCC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 40.28%
    Odorless 36.7%
    Savory 29.6%
    Honey 28.92%
    Cocoa 27.67%
    Fruity 27.19%
    Cooked 25.48%
    Meaty 23.94%
    Bitter 23.62%
    Chocolate 21.65%

     

    Flavor
    Odorless 56.93%
    Mild 41.35%
    Sour 36.18%
    Faint 26.22%
    Very mild 23.85%
    Honey 23.6%
    Sweet 23.06%
    Fruity 22.78%
    Honeysuckle 22.68%
    Yeast 22.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    7.18 (neutral)

    Molecular weight
    193.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    334°C

    Flash point

    • 216.19 ˚C est.

    Solubility expt.

    • 7.3 mg/mL at 11 °C

  • Synonyms

    • Phenaceturic acid
    • Phenylacetylglycine
    • 500-98-1
    • N-Phenylacetylglycine
    • 2-(2-Phenylacetamido)Acetic Acid
    • Phenacetylglycine
    • N-(Phenylacetyl)glycine
    • N-Phenacetylglycine
    • Phenylac-Gly-OH
    • 2-[(2-phenylacetyl)amino]acetic acid
    • Glycine, N-(phenylacetyl)-
    • CHEBI:27480
    • O134PDX2SP
    • phenylacetyl glycine
    • EINECS 207-916-1
    • NSC-92778
    • NSC 408424
    • NSC-408424
    • AI3-23422
    • DTXSID40198177
    • N-(2-PHENYLACETYL)GLYCINE
    • GLYCINE, N-(2-PHENYLACETYL)-
    • ((phenylacetyl)amino)acetic acid
    • [(Phenylacetyl)amino]acetic acid
    • [(phenylacetyl)amino]acetate
    • 2-((2-phenylacetyl)amino)acetic acid
    • Phenaceturate
    • Phenyl-ac-Gly-OH
    • MFCD00021744
    • PHENATURIC ACID
    • Maybridge3_000983
    • N-(phenylacetyl)-Glycine
    • bmse000658
    • Epitope ID:161307
    • UNII-O134PDX2SP
    • Cambridge id 5117723
    • phenylacetylamino-acetic acid
    • Oprea1_379108
    • Oprea1_678863
    • CBDivE_012851
    • Phenylacetylglycine (Standard)
    • SCHEMBL196523
    • CHEMBL458497
    • 2-2-Phenylacetamido acetic acid
    • DTXCID70120668
    • HMS1433M15
    • Phenaceturic Acid;Phenacetylglycine
    • [(Phenylacetyl)amino]acetic acid #
    • ALBB-019765
    • HY-W015061R
    • NSC92778
    • NSC408424
    • s6051
    • AKOS000199180
    • CS-W015777
    • FD21616
    • FP49372
    • HY-W015061
    • IDI1_012370
    • AS-49136
    • NS00014899
    • P0131
    • EN300-07676
    • C05598
    • Q26699299
    • Z56963417
    • N-(2-Phenylacetyl)glycine, analytical reference material
    • 207-916-1

  • Applications

    Phenylacetylglycine is primarily encountered as a metabolic conjugate of phenylacetic acid and glycine. In real-world applications, it is commonly evaluated in clinical chemistry and metabolomics as a biomarker and analytical target for phenylalanine metabolism disorders, including phenylketonuria-related studies. It is also used in analytical chemistry as a reference material or internal standard for LC-MS assays and method development. In pharmaceutical and biochemical research, the compound serves as a model substrate and intermediate in studies of glycine conjugation pathways and related enzymology. Additionally, it may be synthesized and used as a building block for the preparation of glycine-conjugated compounds in medicinal chemistry research. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.08
    methanol 47.57
    isopropanol 4.96
    water 10.08
    ethyl acetate 1.6
    n-propanol 6.95
    acetone 6.2
    n-butanol 4.3
    acetonitrile 1.37
    DMF 223.14
    toluene 0.13
    isobutanol 3.77
    1,4-dioxane 3.56
    methyl acetate 2.91
    THF 13.62
    2-butanone 4.19
    n-pentanol 5.0
    sec-butanol 4.78
    n-hexane 0.03
    ethylene glycol 47.72
    NMP 69.34
    cyclohexane 0.01
    DMSO 156.7
    n-butyl acetate 3.36
    n-octanol 1.48
    chloroform 0.33
    n-propyl acetate 2.83
    acetic acid 25.66
    dichloromethane 0.31
    cyclohexanone 5.18
    propylene glycol 33.04
    isopropyl acetate 1.65
    DMAc 287.47
    2-ethoxyethanol 62.74
    isopentanol 5.91
    n-heptane 0.05
    ethyl formate 6.03
    1,2-dichloroethane 0.46
    n-hexanol 4.23
    2-methoxyethanol 97.12
    isobutyl acetate 1.66
    tetrachloromethane 0.19
    n-pentyl acetate 1.41
    transcutol 56.31
    n-heptanol 2.11
    ethylbenzene 0.37
    MIBK 3.26
    2-propoxyethanol 29.86
    tert-butanol 12.72
    MTBE 2.02
    2-butoxyethanol 12.49
    propionic acid 11.03
    o-xylene 0.39
    formic acid 87.73
    diethyl ether 0.48
    m-xylene 0.29
    p-xylene 0.63
    chlorobenzene 0.26
    dimethyl carbonate 5.05
    n-octane 0.03
    formamide 114.72
    cyclopentanone 11.24
    2-pentanone 2.27
    anisole 3.84
    cyclopentyl methyl ether 1.66
    gamma-butyrolactone 16.93
    1-methoxy-2-propanol 38.55
    pyridine 2.38
    3-pentanone 1.54
    furfural 26.28
    n-dodecane 0.04
    diethylene glycol 57.22
    diisopropyl ether 0.31
    tert-amyl alcohol 10.7
    acetylacetone 7.24
    n-hexadecane 0.05
    acetophenone 6.51
    methyl propionate 3.61
    isopentyl acetate 4.39
    trichloroethylene 1.21
    n-nonanol 1.55
    cyclohexanol 1.77
    benzyl alcohol 6.76
    2-ethylhexanol 2.26
    isooctanol 1.99
    dipropyl ether 1.33
    1,2-dichlorobenzene 0.67
    ethyl lactate 9.05
    propylene carbonate 8.66
    n-methylformamide 63.65
    2-pentanol 1.74
    n-pentane 0.01
    1-propoxy-2-propanol 15.89
    1-methoxy-2-propyl acetate 9.24
    2-(2-methoxypropoxy) propanol 22.79
    mesitylene 0.33
    ε-caprolactone 7.51
    p-cymene 0.7
    epichlorohydrin 9.35
    1,1,1-trichloroethane 0.38
    2-aminoethanol 57.23
    morpholine-4-carbaldehyde 57.67
    sulfolane 42.94
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 3.58
    n-hexyl acetate 2.18
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 26.52
    sec-butyl acetate 1.8
    tert-butyl acetate 3.44
    decalin 0.06
    glycerin 84.32
    diglyme 43.76
    acrylic acid 14.28
    isopropyl myristate 1.21
    n-butyric acid 8.23
    acetyl acetate 1.91
    di(2-ethylhexyl) phthalate 3.85
    ethyl propionate 2.79
    nitromethane 36.58
    1,2-diethoxyethane 4.26
    benzonitrile 2.73
    trioctyl phosphate 2.1
    1-bromopropane 0.16
    gamma-valerolactone 28.86
    n-decanol 1.24
    triethyl phosphate 4.07
    4-methyl-2-pentanol 2.06
    propionitrile 1.6
    vinylene carbonate 6.94
    1,1,2-trichlorotrifluoroethane 30.68
    DMS 4.25
    cumene 0.58
    2-octanol 0.99
    2-hexanone 3.54
    octyl acetate 1.76
    limonene 0.72
    1,2-dimethoxyethane 53.17
    ethyl orthosilicate 3.54
    tributyl phosphate 2.75
    diacetone alcohol 16.46
    N,N-dimethylaniline 4.67
    acrylonitrile 4.03
    aniline 1.24
    1,3-propanediol 44.1
    bromobenzene 0.18
    dibromomethane 0.16
    1,1,2,2-tetrachloroethane 1.46
    2-methyl-cyclohexyl acetate 4.71
    tetrabutyl urea 5.76
    diisobutyl methanol 1.7
    2-phenylethanol 5.58
    styrene 0.38
    dioctyl adipate 3.44
    dimethyl sulfate 19.57
    ethyl butyrate 3.43
    methyl lactate 15.86
    butyl lactate 5.77
    diethyl carbonate 3.34
    propanediol butyl ether 16.85
    triethyl orthoformate 3.81
    p-tert-butyltoluene 0.67
    methyl 4-tert-butylbenzoate 8.94
    morpholine 8.84
    tert-butylamine 2.72
    n-dodecanol 0.97
    dimethoxymethane 22.59
    ethylene carbonate 4.6
    cyrene 25.0
    2-ethoxyethyl acetate 3.5
    2-ethylhexyl acetate 2.64
    1,2,4-trichlorobenzene 1.06
    4-methylpyridine 2.48
    dibutyl ether 0.92
    2,6-dimethyl-4-heptanol 1.7
    DEF 12.79
    dimethyl isosorbide 30.74
    tetrachloroethylene 1.23
    eugenol 13.46
    triacetin 5.91
    span 80 11.65
    1,4-butanediol 25.66
    1,1-dichloroethane 0.19
    2-methyl-1-pentanol 6.25
    methyl formate 29.07
    2-methyl-1-butanol 5.25
    n-decane 0.05
    butyronitrile 1.58
    3,7-dimethyl-1-octanol 2.14
    1-chlorooctane 0.24
    1-chlorotetradecane 0.15
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.08
    cyclooctane 0.01
    cyclopentanol 3.31
    tetrahydropyran 0.9
    tert-amyl methyl ether 2.27
    2,5,8-trioxanonane 37.76
    1-hexene 0.23
    2-isopropoxyethanol 23.54
    2,2,2-trifluoroethanol 14.03
    methyl butyrate 5.5

    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