Alpha-Ketoisovaleric acid

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  • Identifiers

    CAS number
    759-05-7

    Molecular formula
    C5H8O3

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fruity 89.12%
    Caramellic 62.99%
    Buttery 51.91%
    Cheesy 43.5%
    Creamy 41.76%
    Sour 40.03%
    Sweet 37.77%
    Fatty 32.33%
    Dairy 31.16%
    Milky 30.51%

    Scent© AI

  • Properties

    XLogP3-AA
    0.7

    Molecular weight
    116.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 31.5 °C

    Boiling point

    • 170.5 °C

    Flash point est.
    84.74 ˚C

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3-Methyl-2-oxobutanoic acid
    • 759-05-7
    • 3-methyl-2-oxo-butanoic acid
    • 2-Ketoisovaleric acid
    • alpha-Ketoisovalerate
    • alpha-Ketoisovaleric acid
    • 3-Methyl-2-oxobutyric acid
    • alpha-ketovaline
    • 2-oxoisovalerate
    • 2-Oxoisovaleric acid
    • Dimethylpyruvic acid
    • Butanoic acid, 3-methyl-2-oxo-
    • 2-ketovaline
    • 2-Oxo-3-methylbutanoic acid
    • 2-keto-3-methylbutyric acid
    • Isopropylglyoxylic acid
    • 3-methyl-2-oxobutanoate
    • alpha-oxoisovalerate
    • KETOVALINE
    • alpha-Oxoisovaleric acid
    • 2-Ketoisovalerate
    • 2-oxo-3-methylbutanoate
    • alpha-keto-isovaleric acid
    • 2-Oxo-3-methylbutyric acid
    • 2-oxoisopentanoate
    • Dimethylpyruvate
    • a-Oxoisovalerate
    • a-Ketoisovalerate
    • 3-Methyl-2-oxobuttersaeure
    • Isopropylglyoxylate
    • a-keto-Isovalerate
    • 3-methyl-2-oxo-Butyric acid
    • a-Oxoisovaleric acid
    • 2-Ketoisvaleric acid
    • CHEBI:16530
    • a-keto-Isovaleric acid
    • a-Oxo-b-methylbutyrate
    • alpha-keto-valine
    • (RS)-3-Methyl-2-oxobuttersaeure
    • a-keto-b-Methylbutyrate
    • 2-Oxo-3-methylbutyrate
    • 2-keto-3-Methylbutyrate
    • 3-Methyl-2-oxobutinoate
    • EINECS 212-065-4
    • MFCD00040427
    • 2-Oxo-3-methyl-butyrate
    • 3-methyl-2-oxo-Butyrate
    • 3-methyl-2-oxo-Butanoate
    • a-Oxo-b-methylbutyric acid
    • a-keto-b-Methylbutyric acid
    • alpha-Oxo-beta-methylbutyrate
    • 3-Methyl-2-oxobutinoic acid
    • 2-OXO-ISOVALERIC ACID
    • alpha-keto-beta-Methylbutyrate
    • 3-methyl-2-oxo butanoic acid
    • CHEMBL146554
    • alpha-oxo-beta-methylbutyricacid
    • DTXSID6061078
    • alpha-Oxo-beta-methylbutyric acid
    • .ALPHA.-OXOISOVALERIC ACID
    • alpha-keto-beta-Methylbutyric acid
    • .ALPHA.-KETOISOVALERIC ACID
    • FEMA NO. 3869, ACID-
    • 2-Oxo-3-methylbutanoic acid >90%
    • 34P71D50E0
    • 3-METHYL-2-OXOBUTANOIC ACID [FHFI]
    • .ALPHA.-OXO-.BETA.-METHYLBUTYRIC ACID
    • 3-methyl-2-ketobutanoic acid
    • a-ketoisovaleric acid
    • KIV
    • UNII-34P71D50E0
    • Valine, 2-oxo-
    • 2-keto-isovaleric acid
    • 3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED
    • bmse000101
    • 3-Methyl-2-oxobutanoicacid
    • SCHEMBL42329
    • DTXCID5047823
    • QHKABHOOEWYVLI-UHFFFAOYSA-N
    • HY-W006057R
    • .ALPHA.-KETO-ISOVALERIC ACID
    • BDBM50390989
    • LMFA01020274
    • s6148
    • AKOS006272906
    • CS-W006057
    • DB04074
    • DS-0555
    • HY-W006057
    • 3-Methyl-2-oxobutanoic acid (Standard)
    • FO153267
    • SY005235
    • DB-075036
    • ALPHA-KETOISOVALERIC ACID; KETOVALINE
    • NS00014308
    • C00141
    • EN300-142834
    • Q2823217
    • 9131EA12-7229-4467-B548-60787FD0B557
    • 212-065-4

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 180.47
    methanol 387.3
    isopropanol 77.35
    water 38.23
    ethyl acetate 60.47
    n-propanol 101.46
    acetone 65.37
    n-butanol 78.51
    acetonitrile 40.05
    DMF 130.22
    toluene 4.95
    isobutanol 58.55
    1,4-dioxane 107.39
    methyl acetate 59.47
    THF 128.83
    2-butanone 52.08
    n-pentanol 55.09
    sec-butanol 66.07
    n-hexane 3.71
    ethylene glycol 161.06
    NMP 359.1
    cyclohexane 2.78
    DMSO 387.84
    n-butyl acetate 61.58
    n-octanol 51.93
    chloroform 32.46
    n-propyl acetate 32.79
    acetic acid 383.71
    dichloromethane 43.35
    cyclohexanone 93.06
    propylene glycol 109.22
    isopropyl acetate 32.78
    DMAc 107.6
    2-ethoxyethanol 162.15
    isopentanol 60.25
    n-heptane 4.58
    ethyl formate 63.73
    1,2-dichloroethane 43.53
    n-hexanol 83.88
    2-methoxyethanol 293.31
    isobutyl acetate 15.44
    tetrachloromethane 8.61
    n-pentyl acetate 50.5
    transcutol 358.73
    n-heptanol 56.44
    ethylbenzene 7.11
    MIBK 39.25
    2-propoxyethanol 179.84
    tert-butanol 99.58
    MTBE 31.61
    2-butoxyethanol 115.79
    propionic acid 184.64
    o-xylene 9.61
    formic acid 428.7
    diethyl ether 28.07
    m-xylene 8.46
    p-xylene 7.96
    chlorobenzene 18.57
    dimethyl carbonate 25.0
    n-octane 3.0
    formamide 372.65
    cyclopentanone 113.74
    2-pentanone 50.1
    anisole 24.33
    cyclopentyl methyl ether 48.75
    gamma-butyrolactone 261.07
    1-methoxy-2-propanol 160.87
    pyridine 40.29
    3-pentanone 32.07
    furfural 199.59
    n-dodecane 2.78
    diethylene glycol 217.81
    diisopropyl ether 12.66
    tert-amyl alcohol 89.42
    acetylacetone 71.51
    n-hexadecane 2.98
    acetophenone 40.35
    methyl propionate 55.23
    isopentyl acetate 50.63
    trichloroethylene 74.33
    n-nonanol 44.22
    cyclohexanol 59.13
    benzyl alcohol 43.92
    2-ethylhexanol 43.63
    isooctanol 40.88
    dipropyl ether 22.28
    1,2-dichlorobenzene 30.76
    ethyl lactate 41.33
    propylene carbonate 124.24
    n-methylformamide 162.5
    2-pentanol 49.64
    n-pentane 3.27
    1-propoxy-2-propanol 112.31
    1-methoxy-2-propyl acetate 75.9
    2-(2-methoxypropoxy) propanol 101.34
    mesitylene 8.06
    ε-caprolactone 133.43
    p-cymene 12.59
    epichlorohydrin 151.72
    1,1,1-trichloroethane 20.83
    2-aminoethanol 186.74
    morpholine-4-carbaldehyde 241.23
    sulfolane 411.94
    2,2,4-trimethylpentane 3.84
    2-methyltetrahydrofuran 98.18
    n-hexyl acetate 82.67
    isooctane 3.26
    2-(2-butoxyethoxy)ethanol 162.71
    sec-butyl acetate 20.48
    tert-butyl acetate 50.98
    decalin 3.52
    glycerin 188.4
    diglyme 201.27
    acrylic acid 200.16
    isopropyl myristate 28.06
    n-butyric acid 133.76
    acetyl acetate 37.86
    di(2-ethylhexyl) phthalate 38.16
    ethyl propionate 28.68
    nitromethane 331.83
    1,2-diethoxyethane 63.79
    benzonitrile 31.77
    trioctyl phosphate 32.58
    1-bromopropane 16.07
    gamma-valerolactone 233.47
    n-decanol 33.66
    triethyl phosphate 23.68
    4-methyl-2-pentanol 33.96
    propionitrile 26.01
    vinylene carbonate 95.52
    1,1,2-trichlorotrifluoroethane 173.28
    DMS 57.27
    cumene 8.65
    2-octanol 36.25
    2-hexanone 33.26
    octyl acetate 41.52
    limonene 19.55
    1,2-dimethoxyethane 105.82
    ethyl orthosilicate 21.93
    tributyl phosphate 34.6
    diacetone alcohol 120.02
    N,N-dimethylaniline 23.51
    acrylonitrile 44.8
    aniline 24.31
    1,3-propanediol 191.27
    bromobenzene 12.73
    dibromomethane 28.6
    1,1,2,2-tetrachloroethane 70.34
    2-methyl-cyclohexyl acetate 40.56
    tetrabutyl urea 44.56
    diisobutyl methanol 28.54
    2-phenylethanol 58.42
    styrene 6.92
    dioctyl adipate 42.24
    dimethyl sulfate 73.48
    ethyl butyrate 33.93
    methyl lactate 71.09
    butyl lactate 65.78
    diethyl carbonate 21.86
    propanediol butyl ether 122.76
    triethyl orthoformate 25.67
    p-tert-butyltoluene 13.15
    methyl 4-tert-butylbenzoate 71.82
    morpholine 134.23
    tert-butylamine 41.66
    n-dodecanol 25.06
    dimethoxymethane 73.11
    ethylene carbonate 70.85
    cyrene 99.67
    2-ethoxyethyl acetate 80.92
    2-ethylhexyl acetate 36.8
    1,2,4-trichlorobenzene 41.91
    4-methylpyridine 34.08
    dibutyl ether 24.9
    2,6-dimethyl-4-heptanol 28.54
    DEF 73.26
    dimethyl isosorbide 156.75
    tetrachloroethylene 63.95
    eugenol 76.65
    triacetin 76.12
    span 80 105.92
    1,4-butanediol 92.65
    1,1-dichloroethane 19.51
    2-methyl-1-pentanol 51.63
    methyl formate 115.96
    2-methyl-1-butanol 59.55
    n-decane 4.2
    butyronitrile 26.68
    3,7-dimethyl-1-octanol 43.61
    1-chlorooctane 19.31
    1-chlorotetradecane 8.0
    n-nonane 3.99
    undecane 3.34
    tert-butylcyclohexane 3.94
    cyclooctane 1.68
    cyclopentanol 87.19
    tetrahydropyran 44.18
    tert-amyl methyl ether 35.0
    2,5,8-trioxanonane 159.0
    1-hexene 9.42
    2-isopropoxyethanol 85.98
    2,2,2-trifluoroethanol 149.1
    methyl butyrate 42.59

    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