Isobutyl 4-oxovalerate

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  • Identifiers

    CAS number
    3757-32-2

    Molecular formula
    C9H16O3

    SMILES
    CC(C)COC(=O)CCC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.83%
    Caramellic 68.68%
    Sweet 60.63%
    Winey 51.42%
    Oily 42.59%
    Buttery 42.38%
    Apple 37.31%
    Creamy 35.96%
    Fatty 34.44%
    Herbal 34.32%

     

    Flavor
    Fruity 87.22%
    Sweet 79.88%
    Pineapple 51.29%
    Berry 44.64%
    Apple 43.35%
    Tropical 40.67%
    Banana 39.86%
    Green 37.15%
    Fruit 35.62%
    Grape 29.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.43 (weak base)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    227°C

    Flash point

    • 92.85 ˚C est.

  • Synonyms

    • iso-Butyl levulinate
    • 3757-32-2
    • Isobutyl 4-oxovalerate
    • 2-methylpropyl 4-oxopentanoate
    • isobutyl levulinate
    • Isobutyl 4-oxopentanoate
    • Pentanoic acid, 4-oxo-, 2-methylpropyl ester
    • AI3-31915
    • G4EQ2999ZG
    • NSC-40954
    • NSC40954
    • EINECS 223-162-6
    • Isobutyl 4-oxopentanoate #
    • UNII-G4EQ2999ZG
    • Levulinic acid, isobutyl ester
    • SCHEMBL1533356
    • DTXSID20191005
    • 4-oxo-pentanoic acid isobutyl ester
    • NSC 40954
    • AKOS037645121
    • 4-Oxopentanoic acid 2-methylpropyl ester
    • AS-57274
    • NS00030218
    • D93295
    • Q63395569

  • Applications

    Isobutyl 4-oxovalerate (CAS 3757-32-2) is primarily used as a synthetic intermediate in the production of aroma- and fragrance-related compounds, providing a beta-keto ester scaffold that can be transformed into fragrance esters and related actives. It is also evaluated as a building block in flavor chemistry for aroma-active intermediates. In cosmetics and personal care, it may serve as a fragrance precursor contributing to scent profiles in formulations. In pharmaceuticals and fine chemicals, it is employed as a versatile intermediate for the synthesis of more complex beta-keto ester derivatives and related carbonyl-containing compounds. In industrial manufacturing, it is used as a specialty intermediate in organic synthesis to generate esters and support multi-step routes for specialty chemicals. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1080.27
    methanol 1536.93
    isopropanol 910.54
    water 11.52
    ethyl acetate 286.71
    n-propanol 622.76
    acetone 535.04
    n-butanol 569.01
    acetonitrile 406.14
    DMF 742.39
    toluene 118.94
    isobutanol 463.52
    1,4-dioxane 606.51
    methyl acetate 374.64
    THF 641.58
    2-butanone 401.18
    n-pentanol 415.12
    sec-butanol 603.28
    n-hexane 30.68
    ethylene glycol 252.06
    NMP 420.85
    cyclohexane 24.54
    DMSO 570.97
    n-butyl acetate 278.16
    n-octanol 204.72
    chloroform 765.55
    n-propyl acetate 196.0
    acetic acid 708.55
    dichloromethane 547.19
    cyclohexanone 397.6
    propylene glycol 395.88
    isopropyl acetate 203.95
    DMAc 778.8
    2-ethoxyethanol 602.23
    isopentanol 508.29
    n-heptane 14.53
    ethyl formate 360.47
    1,2-dichloroethane 297.29
    n-hexanol 364.21
    2-methoxyethanol 933.05
    isobutyl acetate 154.73
    tetrachloromethane 83.56
    n-pentyl acetate 163.66
    transcutol 966.62
    n-heptanol 158.73
    ethylbenzene 111.16
    MIBK 204.26
    2-propoxyethanol 531.53
    tert-butanol 980.53
    MTBE 462.55
    2-butoxyethanol 299.15
    propionic acid 400.4
    o-xylene 105.62
    formic acid 365.46
    diethyl ether 238.39
    m-xylene 99.05
    p-xylene 165.63
    chlorobenzene 166.5
    dimethyl carbonate 93.8
    n-octane 11.6
    formamide 342.27
    cyclopentanone 401.93
    2-pentanone 269.51
    anisole 265.81
    cyclopentyl methyl ether 213.4
    gamma-butyrolactone 438.14
    1-methoxy-2-propanol 625.08
    pyridine 353.07
    3-pentanone 157.88
    furfural 526.63
    n-dodecane 13.59
    diethylene glycol 451.59
    diisopropyl ether 73.45
    tert-amyl alcohol 674.67
    acetylacetone 314.53
    n-hexadecane 14.59
    acetophenone 247.5
    methyl propionate 193.15
    isopentyl acetate 290.97
    trichloroethylene 560.9
    n-nonanol 164.4
    cyclohexanol 324.11
    benzyl alcohol 298.45
    2-ethylhexanol 206.54
    isooctanol 131.92
    dipropyl ether 111.23
    1,2-dichlorobenzene 160.91
    ethyl lactate 147.84
    propylene carbonate 322.17
    n-methylformamide 424.7
    2-pentanol 337.9
    n-pentane 22.2
    1-propoxy-2-propanol 365.22
    1-methoxy-2-propyl acetate 257.14
    2-(2-methoxypropoxy) propanol 314.15
    mesitylene 60.53
    ε-caprolactone 393.4
    p-cymene 72.21
    epichlorohydrin 509.58
    1,1,1-trichloroethane 295.89
    2-aminoethanol 490.48
    morpholine-4-carbaldehyde 622.71
    sulfolane 417.22
    2,2,4-trimethylpentane 22.28
    2-methyltetrahydrofuran 481.11
    n-hexyl acetate 258.11
    isooctane 15.35
    2-(2-butoxyethoxy)ethanol 403.67
    sec-butyl acetate 162.35
    tert-butyl acetate 231.75
    decalin 29.05
    glycerin 419.01
    diglyme 615.45
    acrylic acid 320.29
    isopropyl myristate 102.93
    n-butyric acid 533.94
    acetyl acetate 206.01
    di(2-ethylhexyl) phthalate 122.7
    ethyl propionate 154.76
    nitromethane 643.39
    1,2-diethoxyethane 286.08
    benzonitrile 283.55
    trioctyl phosphate 87.3
    1-bromopropane 211.52
    gamma-valerolactone 643.32
    n-decanol 119.74
    triethyl phosphate 96.39
    4-methyl-2-pentanol 209.89
    propionitrile 297.77
    vinylene carbonate 309.32
    1,1,2-trichlorotrifluoroethane 514.97
    DMS 175.56
    cumene 88.19
    2-octanol 125.37
    2-hexanone 246.43
    octyl acetate 136.25
    limonene 98.19
    1,2-dimethoxyethane 763.22
    ethyl orthosilicate 99.02
    tributyl phosphate 110.93
    diacetone alcohol 371.9
    N,N-dimethylaniline 198.92
    acrylonitrile 332.76
    aniline 208.18
    1,3-propanediol 643.06
    bromobenzene 148.26
    dibromomethane 369.55
    1,1,2,2-tetrachloroethane 534.1
    2-methyl-cyclohexyl acetate 170.16
    tetrabutyl urea 135.15
    diisobutyl methanol 109.34
    2-phenylethanol 241.24
    styrene 135.96
    dioctyl adipate 157.48
    dimethyl sulfate 144.55
    ethyl butyrate 175.48
    methyl lactate 167.73
    butyl lactate 171.52
    diethyl carbonate 134.66
    propanediol butyl ether 364.13
    triethyl orthoformate 136.34
    p-tert-butyltoluene 70.58
    methyl 4-tert-butylbenzoate 204.29
    morpholine 739.77
    tert-butylamine 511.7
    n-dodecanol 90.36
    dimethoxymethane 312.73
    ethylene carbonate 250.17
    cyrene 251.08
    2-ethoxyethyl acetate 227.41
    2-ethylhexyl acetate 207.63
    1,2,4-trichlorobenzene 207.06
    4-methylpyridine 443.9
    dibutyl ether 156.61
    2,6-dimethyl-4-heptanol 109.34
    DEF 312.0
    dimethyl isosorbide 376.04
    tetrachloroethylene 306.07
    eugenol 245.13
    triacetin 246.3
    span 80 258.72
    1,4-butanediol 315.22
    1,1-dichloroethane 367.34
    2-methyl-1-pentanol 386.34
    methyl formate 298.61
    2-methyl-1-butanol 420.01
    n-decane 21.02
    butyronitrile 376.44
    3,7-dimethyl-1-octanol 209.25
    1-chlorooctane 91.12
    1-chlorotetradecane 38.18
    n-nonane 19.65
    undecane 16.34
    tert-butylcyclohexane 33.32
    cyclooctane 8.67
    cyclopentanol 350.53
    tetrahydropyran 428.8
    tert-amyl methyl ether 299.32
    2,5,8-trioxanonane 448.31
    1-hexene 144.92
    2-isopropoxyethanol 393.14
    2,2,2-trifluoroethanol 242.3
    methyl butyrate 265.69

    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