Ketoleucine

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  • Identifiers

    CAS number
    816-66-0

    Molecular formula
    C6H10O3

    SMILES
    CC(C)CC(=O)C(=O)O

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Fruity 87.17%
    Caramellic 48.55%
    Cheesy 44.94%
    Sour 44.93%
    Buttery 41.37%
    Creamy 34.68%
    Sweet 32.56%
    Fatty 30.46%
    Dairy 28.49%
    Milky 26.42%

     

    Flavor
    Fruity 81.27%
    Sweet 34.21%
    Sour 31.56%
    Caramel 30.47%
    Cheese 29.67%
    Creamy 29.39%
    Butter 27.3%
    Berry 26.29%
    Buttery 25.58%
    Sharp 22.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.91 (neutral)

    Molecular weight
    130.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    202°C

    Melting point expt.

    • 8 - 10 °C

    Flash point

    • 97.43 ˚C est.

    Solubility expt.

    • 32 mg/mL
    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4-methyl-2-oxopentanoic acid
    • 816-66-0
    • 4-Methyl-2-oxovaleric acid
    • alpha-Ketoisocaproic acid
    • Ketoleucine
    • 2-Oxoisocaproate
    • alpha-ketoisocaproate
    • 2-OXO-4-METHYLPENTANOIC ACID
    • 4-methyl-2-oxopentanoate
    • Pentanoic acid, 4-methyl-2-oxo-
    • 2-Oxoisocaproic acid
    • alpha-oxoisocaproate
    • ketoisocaproate
    • 2-Oxoleucine
    • 2-ketoisocaproate
    • 2-Oxoisohexanoate
    • 4-methyl-2-oxo-pentanoic acid
    • .alpha.-Ketoisocaproic acid
    • alpha-Oxoisohexanoate
    • a-Ketoisocaproic acid
    • 2-KETOISOCAPROIC ACID
    • oxoisocaproate
    • a-Oxoisocaproate
    • Methyloxovalerate
    • 2-keto-4-Methylvalerate
    • 2-oxo-4-methylpentanoate
    • a-Ketoisocaproate
    • alpha-keto-isocaproic acid
    • oxoisocaproic acid
    • a-Ketoisocapronate
    • ketoisocaproic acid
    • 2-Oxo-4-methylvaleric acid
    • 2-keto-4-Methylvaleric acid
    • a-Oxoisocaproic acid
    • Isopropylpyruvic acid
    • methyloxovaleric acid
    • 2-Keto-4-methylpentanoic acid
    • 4GUJ8AH400
    • alpha-Ketoisocapronate
    • alpha-keto-isocaproate
    • a-Ketoisocapronic acid
    • CHEBI:48430
    • alpha-Oxoisocaproic acid
    • 2-Oxo-4-methylvalerate
    • alpha-Ketoisocapronic acid
    • EINECS 212-435-5
    • MFCD00066204
    • 4-methyl-2-oxo-Valerate
    • 2-keto-4-methyl-pentanoate
    • 4-methyl-2-oxo-Valeric acid
    • CHEMBL445647
    • DTXSID6061157
    • CHEBI:17865
    • 4-methyl-2-oxovalerate
    • UNII-4GUJ8AH400
    • 4-Methyl-2-oxovaleric acid; 2-Oxoisocaproic acid; Isobutylglyoxylic acid; Ketoleucine
    • ?-Ketoisocaproicacid
    • 4h7q
    • bmse000383
    • 4-methyl-2-oxopentanoicacid
    • 2K-4CH3-PENTANOATE
    • SCHEMBL43491
    • 4-methyl,2-oxopentanoic acid
    • 4-methyl-2-oxo pentanoic acid
    • GTPL4656
    • DTXCID4048226
    • 4-Methyl-2-oxopentanoic acid #
    • HY-W012722R
    • STR07443
    • BDBM50390988
    • s2987
    • AKOS009157216
    • CS-W013438
    • DB03229
    • HY-W012722
    • NCGC00246997-01
    • NCGC00246997-02
    • 4-Methyl-2-oxopentanoic acid (Standard)
    • AC-15579
    • FK152625
    • DB-056548
    • K0025
    • NS00014567
    • 4-Methyl-2-oxovaleric acid, >=98.0% (T)
    • C00233
    • D82408
    • EN300-182826
    • |A inverted exclamation mark-Ketoisocaproic acid
    • Q622421
    • FC872D44-3E9A-431D-9F84-6FEF64BFEF19
    • Z975823226

  • Applications

    Ketoleucine, CAS 816-66-0, is primarily employed as an intermediate in pharmaceutical and biotech synthesis, and as a chiral building block for the preparation of leucine-derived compounds and peptidomimetics. It is used as a substrate analogue in biochemical and enzymology studies related to leucine metabolism, including evaluation of transaminase activity. In organic synthesis, it serves as a precursor for amino acid derivatives and related peptidomimetic structures. In research and teaching settings, it may be used as a reference standard for analytical methods. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 136.58
    methanol 201.73
    isopropanol 121.37
    water 10.65
    ethyl acetate 29.49
    n-propanol 105.08
    acetone 76.08
    n-butanol 81.06
    acetonitrile 27.82
    DMF 181.29
    toluene 9.38
    isobutanol 74.06
    1,4-dioxane 66.47
    methyl acetate 42.69
    THF 152.49
    2-butanone 62.45
    n-pentanol 58.76
    sec-butanol 104.78
    n-hexane 5.38
    ethylene glycol 113.88
    NMP 160.2
    cyclohexane 3.85
    DMSO 188.89
    n-butyl acetate 41.84
    n-octanol 52.64
    chloroform 40.18
    n-propyl acetate 21.16
    acetic acid 83.04
    dichloromethane 33.05
    cyclohexanone 65.52
    propylene glycol 134.98
    isopropyl acetate 25.26
    DMAc 148.79
    2-ethoxyethanol 106.92
    isopentanol 68.49
    n-heptane 5.51
    ethyl formate 38.13
    1,2-dichloroethane 37.34
    n-hexanol 106.17
    2-methoxyethanol 191.69
    isobutyl acetate 15.15
    tetrachloromethane 9.13
    n-pentyl acetate 30.67
    transcutol 141.69
    n-heptanol 61.3
    ethylbenzene 13.28
    MIBK 36.35
    2-propoxyethanol 161.66
    tert-butanol 160.43
    MTBE 55.36
    2-butoxyethanol 92.72
    propionic acid 71.73
    o-xylene 16.98
    formic acid 77.86
    diethyl ether 24.79
    m-xylene 14.64
    p-xylene 14.38
    chlorobenzene 17.98
    dimethyl carbonate 18.65
    n-octane 3.75
    formamide 62.21
    cyclopentanone 96.43
    2-pentanone 46.25
    anisole 29.71
    cyclopentyl methyl ether 46.3
    gamma-butyrolactone 103.15
    1-methoxy-2-propanol 153.82
    pyridine 32.68
    3-pentanone 29.85
    furfural 99.56
    n-dodecane 3.47
    diethylene glycol 160.06
    diisopropyl ether 12.3
    tert-amyl alcohol 138.32
    acetylacetone 53.16
    n-hexadecane 3.66
    acetophenone 36.52
    methyl propionate 36.34
    isopentyl acetate 43.37
    trichloroethylene 62.49
    n-nonanol 46.12
    cyclohexanol 57.63
    benzyl alcohol 44.59
    2-ethylhexanol 50.03
    isooctanol 44.65
    dipropyl ether 21.39
    1,2-dichlorobenzene 25.33
    ethyl lactate 36.95
    propylene carbonate 56.21
    n-methylformamide 92.31
    2-pentanol 62.34
    n-pentane 4.74
    1-propoxy-2-propanol 110.95
    1-methoxy-2-propyl acetate 54.49
    2-(2-methoxypropoxy) propanol 88.65
    mesitylene 12.99
    ε-caprolactone 63.14
    p-cymene 17.82
    epichlorohydrin 97.3
    1,1,1-trichloroethane 26.04
    2-aminoethanol 148.11
    morpholine-4-carbaldehyde 135.85
    sulfolane 176.97
    2,2,4-trimethylpentane 6.23
    2-methyltetrahydrofuran 81.65
    n-hexyl acetate 48.82
    isooctane 4.57
    2-(2-butoxyethoxy)ethanol 107.84
    sec-butyl acetate 17.15
    tert-butyl acetate 40.06
    decalin 5.35
    glycerin 157.27
    diglyme 128.71
    acrylic acid 68.25
    isopropyl myristate 22.58
    n-butyric acid 68.24
    acetyl acetate 18.06
    di(2-ethylhexyl) phthalate 32.69
    ethyl propionate 21.37
    nitromethane 76.86
    1,2-diethoxyethane 30.89
    benzonitrile 31.38
    trioctyl phosphate 27.82
    1-bromopropane 21.03
    gamma-valerolactone 117.68
    n-decanol 37.14
    triethyl phosphate 20.76
    4-methyl-2-pentanol 43.52
    propionitrile 29.54
    vinylene carbonate 43.47
    1,1,2-trichlorotrifluoroethane 108.45
    DMS 32.6
    cumene 14.95
    2-octanol 42.55
    2-hexanone 31.95
    octyl acetate 33.15
    limonene 23.97
    1,2-dimethoxyethane 99.32
    ethyl orthosilicate 19.82
    tributyl phosphate 22.59
    diacetone alcohol 101.15
    N,N-dimethylaniline 31.42
    acrylonitrile 41.72
    aniline 25.71
    1,3-propanediol 136.45
    bromobenzene 13.61
    dibromomethane 25.47
    1,1,2,2-tetrachloroethane 69.98
    2-methyl-cyclohexyl acetate 33.02
    tetrabutyl urea 36.91
    diisobutyl methanol 33.59
    2-phenylethanol 61.0
    styrene 11.08
    dioctyl adipate 31.29
    dimethyl sulfate 45.16
    ethyl butyrate 25.42
    methyl lactate 57.98
    butyl lactate 44.68
    diethyl carbonate 17.58
    propanediol butyl ether 111.43
    triethyl orthoformate 21.04
    p-tert-butyltoluene 19.46
    methyl 4-tert-butylbenzoate 64.27
    morpholine 85.33
    tert-butylamine 74.78
    n-dodecanol 28.27
    dimethoxymethane 70.86
    ethylene carbonate 32.27
    cyrene 84.21
    2-ethoxyethyl acetate 36.03
    2-ethylhexyl acetate 29.27
    1,2,4-trichlorobenzene 33.16
    4-methylpyridine 36.0
    dibutyl ether 17.49
    2,6-dimethyl-4-heptanol 33.59
    DEF 55.76
    dimethyl isosorbide 110.5
    tetrachloroethylene 45.06
    eugenol 79.32
    triacetin 37.14
    span 80 82.33
    1,4-butanediol 80.53
    1,1-dichloroethane 30.96
    2-methyl-1-pentanol 54.47
    methyl formate 63.75
    2-methyl-1-butanol 67.15
    n-decane 4.86
    butyronitrile 31.2
    3,7-dimethyl-1-octanol 46.58
    1-chlorooctane 19.74
    1-chlorotetradecane 9.52
    n-nonane 4.72
    undecane 4.03
    tert-butylcyclohexane 6.36
    cyclooctane 2.38
    cyclopentanol 88.26
    tetrahydropyran 41.15
    tert-amyl methyl ether 50.07
    2,5,8-trioxanonane 111.63
    1-hexene 14.55
    2-isopropoxyethanol 71.22
    2,2,2-trifluoroethanol 37.23
    methyl butyrate 31.19

    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