Kainic acid monohydrate

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  • Identifiers

    CAS number
    58002-62-3

    Molecular formula
    C10H17NO5

    SMILES
    CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O.O

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  • Odor profile

    Fragrance
    Odorless 71.16%
    Roasted 24.62%
    Savory 23.05%
    Meaty 19.51%
    Nutty 19.31%
    Cooked 19.3%
    Bitter 18.34%
    Cooling 17.53%
    Sweet 17.18%
    Spicy 16.83%

     

    Flavor
    Odorless 51.07%
    Bitter 46.9%
    Mild 27.46%
    Very mild 22.33%
    Bland 21.51%
    Yeast 20.9%
    Nitrile 20.0%
    Sweet-like 19.99%
    Basil 19.47%
    Cedarleaf 19.46%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.19 (weak base)

    Molecular weight
    231.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 204.78 ˚C est.

  • Synonyms

    • Kainic acid monohydrate
    • 58002-62-3
    • Kainic acid hydrate
    • (-)-Kainic acid hydrate
    • 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, hydrate (1:1), (2S,3S,4S)-
    • Kainic acid hydrate [JAN]
    • UNII-I519JC63XY
    • I519JC63XY
    • Kainic acid hydrate (JP17)
    • DTXSID50206732
    • 3-Pyrrolidineacetic acid, 2-carboxy-4-(1-methylethenyl)-, monohydrate, (2S-(2alpha,3beta,4beta))-
    • 3-PYRROLIDINEACETIC ACID, 2-CARBOXY-4-(1-METHYLETHENYL)-, MONOHYDRATE, (2S-(2.ALPHA.,3.BETA.,4.BETA.))-
    • RefChem:150851
    • 487-79-6, anhydride
    • DTXCID80129223
    • (2S,3S,4S)-3-(Carboxymethyl)-4-(1-methylethenyl)pyrrolidine-2-carboxylic acid monohydrate
    • MFCD00150833
    • Kainic acid (hydrate)
    • (-)-alpha-Kainic Acid Monohydrate
    • (2S,3S,4S)-3-(carboxymethyl)-4-(prop-1-en-2-yl)pyrrolidine-2-carboxylic acid hydrate
    • (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;hydrate
    • (-)-?-Kainic Acid Monohydrate
    • 2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine
    • (-)-(alpha)-Kainic Acid hydrate
    • Kainicacidmonohydrate
    • Digenin (TN)
    • KAINIC ACID 2-CARBOXY-3-CARBOXYMETHYL-4-ISOPROPENYLPYRROLIDINE
    • Kainic acid monohydrate, 98%
    • orb1692790
    • SCHEMBL6081964
    • EX-A8001A
    • HY-N2309A
    • HMS3649I10
    • (-)-(??)-Kainic Acid (hydrate)
    • AKOS040755903
    • FK46986
    • (2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid;hydrate
    • Kainic acid monohydrate, >=99% (TLC)
    • CS-0047705
    • D02546
    • G85409
    • SR-01000075454-9
    • Q27280455
    • 2-Carboxy-3-carboxymethyl-4-isopropenylpyrrolidine monohydrate
    • Kainic acid monohydrate, >=98% (HPLC), from Digenea simplex
    • (2S,3S,4S)-2-carboxy-4-isopropenyl-3-pyrrolidineacetic acid monohydra te
    • (3S,4S)-3-(Carboxymethyl)-4-(prop-1-en-2-yl)-L-proline--water (1/1)
    • 58002-62-3

  • Applications

    Kainic acid monohydrate (CAS number: 58002-62-3) is used in life-sciences research as a neuropharmacological tool: it acts as a selective agonist of kainate-type glutamate receptors for in vitro receptor studies and signaling assays; it is employed to induce controlled excitotoxic responses in neuron cultures and animal models to explore seizure mechanisms; it serves as a chemical standard and reference reagent for analytical characterization and assay development; it can function as an intermediate in the synthesis of specialized neuroactive amino acid derivatives; and it is used as an educational reagent for teaching neurochemistry and receptor biology.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.6
    methanol 22.26
    isopropanol 2.29
    water 18.45
    ethyl acetate 2.74
    n-propanol 2.96
    acetone 2.63
    n-butanol 2.91
    acetonitrile 1.99
    DMF 84.71
    toluene 0.38
    isobutanol 2.04
    1,4-dioxane 14.89
    methyl acetate 1.76
    THF 25.77
    2-butanone 1.79
    n-pentanol 2.54
    sec-butanol 1.57
    n-hexane 0.1
    ethylene glycol 30.69
    NMP 242.19
    cyclohexane 0.1
    DMSO 103.87
    n-butyl acetate 3.34
    n-octanol 2.4
    chloroform 0.34
    n-propyl acetate 2.19
    acetic acid 41.35
    dichloromethane 1.08
    cyclohexanone 10.53
    propylene glycol 23.26
    isopropyl acetate 2.6
    DMAc 83.97
    2-ethoxyethanol 27.73
    isopentanol 2.85
    n-heptane 0.23
    ethyl formate 3.94
    1,2-dichloroethane 1.01
    n-hexanol 4.37
    2-methoxyethanol 80.65
    isobutyl acetate 1.48
    tetrachloromethane 0.16
    n-pentyl acetate 2.93
    transcutol 56.63
    n-heptanol 3.92
    ethylbenzene 0.45
    MIBK 2.74
    2-propoxyethanol 37.46
    tert-butanol 3.24
    MTBE 0.77
    2-butoxyethanol 20.59
    propionic acid 11.52
    o-xylene 0.84
    formic acid 160.88
    diethyl ether 0.9
    m-xylene 0.91
    p-xylene 0.67
    chlorobenzene 0.48
    dimethyl carbonate 6.35
    n-octane 0.12
    formamide 109.29
    cyclopentanone 23.67
    2-pentanone 2.68
    anisole 1.83
    cyclopentyl methyl ether 6.76
    gamma-butyrolactone 63.51
    1-methoxy-2-propanol 45.98
    pyridine 3.61
    3-pentanone 2.0
    furfural 48.35
    n-dodecane 0.09
    diethylene glycol 64.12
    diisopropyl ether 0.56
    tert-amyl alcohol 2.42
    acetylacetone 8.85
    n-hexadecane 0.1
    acetophenone 4.73
    methyl propionate 5.37
    isopentyl acetate 3.56
    trichloroethylene 1.63
    n-nonanol 2.46
    cyclohexanol 3.56
    benzyl alcohol 4.3
    2-ethylhexanol 2.42
    isooctanol 3.0
    dipropyl ether 2.11
    1,2-dichlorobenzene 0.97
    ethyl lactate 8.06
    propylene carbonate 21.99
    n-methylformamide 34.88
    2-pentanol 1.65
    n-pentane 0.08
    1-propoxy-2-propanol 18.61
    1-methoxy-2-propyl acetate 12.38
    2-(2-methoxypropoxy) propanol 19.83
    mesitylene 0.89
    ε-caprolactone 19.91
    p-cymene 0.97
    epichlorohydrin 20.96
    1,1,1-trichloroethane 0.35
    2-aminoethanol 32.68
    morpholine-4-carbaldehyde 158.26
    sulfolane 135.7
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 7.41
    n-hexyl acetate 4.21
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 29.05
    sec-butyl acetate 1.68
    tert-butyl acetate 4.08
    decalin 0.14
    glycerin 95.56
    diglyme 38.71
    acrylic acid 19.75
    isopropyl myristate 1.4
    n-butyric acid 12.07
    acetyl acetate 3.4
    di(2-ethylhexyl) phthalate 4.15
    ethyl propionate 2.82
    nitromethane 39.62
    1,2-diethoxyethane 4.33
    benzonitrile 2.44
    trioctyl phosphate 3.12
    1-bromopropane 0.27
    gamma-valerolactone 92.99
    n-decanol 1.86
    triethyl phosphate 3.93
    4-methyl-2-pentanol 1.69
    propionitrile 1.19
    vinylene carbonate 15.04
    1,1,2-trichlorotrifluoroethane 37.78
    DMS 5.97
    cumene 0.57
    2-octanol 1.91
    2-hexanone 1.91
    octyl acetate 2.32
    limonene 1.15
    1,2-dimethoxyethane 18.97
    ethyl orthosilicate 3.42
    tributyl phosphate 2.85
    diacetone alcohol 16.16
    N,N-dimethylaniline 2.94
    acrylonitrile 3.17
    aniline 1.72
    1,3-propanediol 32.21
    bromobenzene 0.35
    dibromomethane 0.39
    1,1,2,2-tetrachloroethane 1.55
    2-methyl-cyclohexyl acetate 4.34
    tetrabutyl urea 5.77
    diisobutyl methanol 1.76
    2-phenylethanol 5.59
    styrene 0.36
    dioctyl adipate 3.29
    dimethyl sulfate 27.58
    ethyl butyrate 3.3
    methyl lactate 22.89
    butyl lactate 8.4
    diethyl carbonate 2.32
    propanediol butyl ether 23.5
    triethyl orthoformate 3.63
    p-tert-butyltoluene 0.95
    methyl 4-tert-butylbenzoate 11.43
    morpholine 23.31
    tert-butylamine 0.9
    n-dodecanol 1.31
    dimethoxymethane 21.85
    ethylene carbonate 10.73
    cyrene 45.26
    2-ethoxyethyl acetate 6.44
    2-ethylhexyl acetate 2.62
    1,2,4-trichlorobenzene 1.63
    4-methylpyridine 3.3
    dibutyl ether 1.23
    2,6-dimethyl-4-heptanol 1.76
    DEF 14.04
    dimethyl isosorbide 40.44
    tetrachloroethylene 1.21
    eugenol 14.53
    triacetin 9.51
    span 80 17.84
    1,4-butanediol 12.33
    1,1-dichloroethane 0.28
    2-methyl-1-pentanol 2.37
    methyl formate 20.85
    2-methyl-1-butanol 2.39
    n-decane 0.15
    butyronitrile 1.41
    3,7-dimethyl-1-octanol 1.97
    1-chlorooctane 0.48
    1-chlorotetradecane 0.25
    n-nonane 0.13
    undecane 0.11
    tert-butylcyclohexane 0.12
    cyclooctane 0.1
    cyclopentanol 7.1
    tetrahydropyran 3.12
    tert-amyl methyl ether 1.29
    2,5,8-trioxanonane 33.33
    1-hexene 0.29
    2-isopropoxyethanol 12.6
    2,2,2-trifluoroethanol 21.98
    methyl butyrate 3.92

    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