Sodium phenylpyruvate

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  • Identifiers

    CAS number
    114-76-1

    Molecular formula
    C9H7NaO3

    SMILES
    C1=CC=C(C=C1)CC(=O)C(=O)[O-].[Na+]

  • Odor profile

    Fragrance
    Sweet 74.71%
    Honey 58.29%
    Caramellic 51.33%
    Green 45.63%
    Balsamic 44.03%
    Spicy 41.42%
    Almond 35.22%
    Powdery 34.07%
    Fatty 33.86%
    Creamy 33.44%

     

    Flavor
    Fruity 37.07%
    Sweet 36.56%
    Honey 34.51%
    Odorless 31.72%
    Balsam 29.66%
    Mild 25.08%
    Faint 24.52%
    Sour 24.31%
    Powdery 21.96%
    Balsamic 21.91%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    3.33 (weak acid)

    Molecular weight
    186.14 g/mol

    Flash point

    • 100.62 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Sodium phenylpyruvate
    • 114-76-1
    • Phenylpyruvic acid sodium salt
    • sodium 2-oxo-3-phenylpropanoate
    • UNII-7528CW33WW
    • 7528CW33WW
    • EINECS 204-053-2
    • MFCD00002590
    • DTXSID001019012
    • Benzenepropanoic acid, .alpha.-oxo-, sodium salt
    • NSC 1470
    • NSC-1470
    • SODIUM .BETA.-PHENYLPYRUVATE
    • Benzenepropanoic acid, alpha-oxo-, sodium salt (1:1)
    • SODIUM 3-PHENYL-2-OXOPROPIONATE
    • PHENYLPYRORACEMIC ACID SODIUM SALT
    • PYRUVIC ACID, PHENYL-, SODIUM SALT
    • .BETA.-PHENYLPYRUVIC ACID SODIUM SALT
    • beta-phenylpyruvic acid sodium salt
    • Phenylpyruvic acid (sodium)
    • SCHEMBL468354
    • Phenyylpyruvic acid sodium salt
    • Phenylpyruvic acid, sodium salt
    • sodium;2-oxo-3-phenylpropanoate
    • Sodium 2-Oxo-3-phenylpropionate
    • SODIUM BETA-PHENYLPYRUVATE
    • DTXCID401477010
    • GEO-04264
    • s3351
    • AKOS022185852
    • CS-W016919
    • FP52447
    • 2-Oxo-3-phenylpropionic Acid Sodium Salt
    • AS-67709
    • Phenylpyruvic acid, sodium salt monohydrate
    • sodium 2-oxidanylidene-3-phenyl-propanoate
    • DB-030362
    • NS00079409
    • P0838
    • F86981
    • A803225
    • BENZENEPROPANOIC ACID, ALPHA-OXO-, SODIUM SALT
    • Q27266325
    • 2-Oxo-3-phenylpropanoic acid sodium salt;Sodium phenylpyruvate
    • BENZENEPROPANOIC ACID, .ALPHA.-OXO-, SODIUM SALT (1:1)
    • 204-053-2

  • Applications

    Sodium phenylpyruvate (CAS 114-76-1) is primarily used as a reactive building block in chemical synthesis. In the pharmaceutical and fine-chemical sectors, it is commonly employed as an intermediate for converting to phenylalanine- and other amino-acid–derived compounds, including enantioenriched building blocks via biocatalysis or chemical transformations. It can serve as a substrate in biocatalytic processes for access to chiral molecules and drug candidates. In polymer and materials chemistry, it provides a functionalized keto-acid handle that can be derivatized or used in coupling reactions to introduce phenyl functionality. It is also evaluated as an intermediate in agrochemical synthesis and other specialty chemicals requiring an aryl-substituted α-keto acid scaffold. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 651.34
    methanol 964.1
    isopropanol 289.34
    water 2.1
    ethyl acetate 918.19
    n-propanol 377.56
    acetone 1215.85
    n-butanol 291.77
    acetonitrile 649.12
    DMF 2419.32
    toluene 239.54
    isobutanol 228.04
    1,4-dioxane 539.35
    methyl acetate 974.97
    THF 1169.11
    2-butanone 1120.4
    n-pentanol 192.4
    sec-butanol 319.58
    n-hexane 5.25
    ethylene glycol 303.33
    NMP 2175.91
    cyclohexane 7.67
    DMSO 2637.24
    n-butyl acetate 286.27
    n-octanol 66.64
    chloroform 194.05
    n-propyl acetate 287.22
    acetic acid 520.92
    dichloromethane 467.73
    cyclohexanone 583.4
    propylene glycol 277.15
    isopropyl acetate 381.25
    DMAc 1714.65
    2-ethoxyethanol 699.01
    isopentanol 262.25
    n-heptane 6.67
    ethyl formate 365.46
    1,2-dichloroethane 623.71
    n-hexanol 165.59
    2-methoxyethanol 1542.29
    isobutyl acetate 91.7
    tetrachloromethane 33.18
    n-pentyl acetate 135.8
    transcutol 2781.91
    n-heptanol 62.26
    ethylbenzene 110.03
    MIBK 321.74
    2-propoxyethanol 490.84
    tert-butanol 342.0
    MTBE 354.08
    2-butoxyethanol 231.91
    propionic acid 414.49
    o-xylene 165.14
    formic acid 505.42
    diethyl ether 395.78
    m-xylene 141.62
    p-xylene 79.86
    chlorobenzene 239.89
    dimethyl carbonate 489.03
    n-octane 2.42
    formamide 1805.72
    cyclopentanone 1184.98
    2-pentanone 793.97
    anisole 421.93
    cyclopentyl methyl ether 577.68
    gamma-butyrolactone 1464.27
    1-methoxy-2-propanol 902.72
    pyridine 807.38
    3-pentanone 536.92
    furfural 1216.42
    n-dodecane 2.0
    diethylene glycol 539.96
    diisopropyl ether 96.52
    tert-amyl alcohol 394.84
    acetylacetone 934.54
    n-hexadecane 2.37
    acetophenone 431.89
    methyl propionate 959.7
    isopentyl acetate 213.83
    trichloroethylene 1070.82
    n-nonanol 57.97
    cyclohexanol 185.07
    benzyl alcohol 329.95
    2-ethylhexanol 92.32
    isooctanol 47.53
    dipropyl ether 104.27
    1,2-dichlorobenzene 240.71
    ethyl lactate 178.26
    propylene carbonate 551.83
    n-methylformamide 1564.97
    2-pentanol 219.78
    n-pentane 8.41
    1-propoxy-2-propanol 301.99
    1-methoxy-2-propyl acetate 456.76
    2-(2-methoxypropoxy) propanol 316.45
    mesitylene 63.03
    ε-caprolactone 639.02
    p-cymene 52.89
    epichlorohydrin 1816.21
    1,1,1-trichloroethane 249.01
    2-aminoethanol 462.12
    morpholine-4-carbaldehyde 1361.51
    sulfolane 1746.6
    2,2,4-trimethylpentane 6.99
    2-methyltetrahydrofuran 978.13
    n-hexyl acetate 219.1
    isooctane 4.91
    2-(2-butoxyethoxy)ethanol 501.52
    sec-butyl acetate 186.95
    tert-butyl acetate 397.88
    decalin 8.74
    glycerin 397.75
    diglyme 961.1
    acrylic acid 490.57
    isopropyl myristate 59.37
    n-butyric acid 383.21
    acetyl acetate 390.06
    di(2-ethylhexyl) phthalate 70.22
    ethyl propionate 334.86
    nitromethane 2162.85
    1,2-diethoxyethane 379.18
    benzonitrile 287.7
    trioctyl phosphate 43.32
    1-bromopropane 187.09
    gamma-valerolactone 1206.63
    n-decanol 42.01
    triethyl phosphate 84.61
    4-methyl-2-pentanol 106.2
    propionitrile 323.16
    vinylene carbonate 411.9
    1,1,2-trichlorotrifluoroethane 851.63
    DMS 373.71
    cumene 56.24
    2-octanol 40.06
    2-hexanone 299.5
    octyl acetate 91.42
    limonene 79.05
    1,2-dimethoxyethane 675.32
    ethyl orthosilicate 70.51
    tributyl phosphate 64.14
    diacetone alcohol 660.48
    N,N-dimethylaniline 224.81
    acrylonitrile 607.43
    aniline 404.74
    1,3-propanediol 501.87
    bromobenzene 204.77
    dibromomethane 212.84
    1,1,2,2-tetrachloroethane 617.33
    2-methyl-cyclohexyl acetate 126.7
    tetrabutyl urea 97.08
    diisobutyl methanol 50.85
    2-phenylethanol 251.41
    styrene 146.49
    dioctyl adipate 117.85
    dimethyl sulfate 904.66
    ethyl butyrate 199.27
    methyl lactate 485.04
    butyl lactate 145.34
    diethyl carbonate 127.84
    propanediol butyl ether 284.9
    triethyl orthoformate 97.71
    p-tert-butyltoluene 49.09
    methyl 4-tert-butylbenzoate 210.67
    morpholine 916.18
    tert-butylamine 135.5
    n-dodecanol 28.8
    dimethoxymethane 1088.74
    ethylene carbonate 281.37
    cyrene 318.47
    2-ethoxyethyl acetate 373.48
    2-ethylhexyl acetate 152.62
    1,2,4-trichlorobenzene 319.47
    4-methylpyridine 783.85
    dibutyl ether 80.16
    2,6-dimethyl-4-heptanol 50.85
    DEF 1081.96
    dimethyl isosorbide 522.34
    tetrachloroethylene 391.77
    eugenol 217.2
    triacetin 291.35
    span 80 175.52
    1,4-butanediol 184.82
    1,1-dichloroethane 323.87
    2-methyl-1-pentanol 193.97
    methyl formate 972.37
    2-methyl-1-butanol 287.15
    n-decane 3.43
    butyronitrile 251.66
    3,7-dimethyl-1-octanol 81.89
    1-chlorooctane 30.82
    1-chlorotetradecane 10.09
    n-nonane 3.21
    undecane 2.59
    tert-butylcyclohexane 7.3
    cyclooctane 3.97
    cyclopentanol 274.06
    tetrahydropyran 392.81
    tert-amyl methyl ether 375.86
    2,5,8-trioxanonane 590.32
    1-hexene 40.63
    2-isopropoxyethanol 379.53
    2,2,2-trifluoroethanol 265.17
    methyl butyrate 397.75

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
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Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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Products with body and hand exposure, primarily rinse off
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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
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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
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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
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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
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