2-Isopropyl-5-oxohexanoic acid

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  • Identifiers

    CAS number
    2543-54-6

    Molecular formula
    C9H16O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 73.77%
    Herbal 38.72%
    Sweet 30.29%
    Mint 30.23%
    Cheesy 28.09%
    Berry 27.79%
    Caramellic 27.08%
    Dry 26.77%
    Sour 24.47%
    Creamy 24.01%

     

    Flavor
    Fruity 73.39%
    Cheese 42.19%
    Berry 38.92%
    Sour 32.28%
    Tropical 31.47%
    Animal 28.44%
    Acidic 26.13%
    Butter 26.08%
    Pineapple 23.8%
    Sweaty 23.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.62 (neutral)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    284°C

    Flash point

    • 132.28 ˚C est.

  • Synonyms

    • 2-ISOPROPYL-5-OXOHEXANOIC ACID
    • 2543-54-6
    • DTXSID50397053
    • RefChem:262348
    • 2-ISOPROPYL-5-oxohexanoate
    • DTXCID50347912
    • 5-oxo-2-(Propan-2-yl)hexanoate
    • 5-oxo-2-(propan-2-yl)hexanoic acid
    • 2-ISOPROPYL-5-OXOHEXANOICACID
    • 5-oxo-2-propan-2-ylhexanoic acid
    • SCHEMBL9651431
    • 2-Isopropyl-5-oxo-hexanoic acid
    • BB_NC-00191
    • STL147061
    • AKOS005746913
    • DB-251546
    • F2147-8547
    • 2543-54-6

  • Applications

    2-Isopropyl-5-oxohexanoic acid is primarily employed as an organic synthesis intermediate and building block for more complex molecules. In pharmaceutical and agrochemical development, it is evaluated as a source of branched side chains and beta-keto motifs that enable routes to chiral or functionally diverse compounds. It can serve as a precursor to beta-keto esters and amides through standard transformations, supporting scalable synthetic sequences. In polymer and plastics chemistry, it is used as a reactive intermediate for preparing functional monomers or crosslinking agents. In coatings and inks, it may act as a reactive additive or precursor to specialty formulations, where controlled reactivity is desirable. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 583.17
    methanol 1196.72
    isopropanol 384.99
    water 49.94
    ethyl acetate 126.93
    n-propanol 321.9
    acetone 273.41
    n-butanol 275.06
    acetonitrile 147.05
    DMF 768.31
    toluene 19.16
    isobutanol 203.3
    1,4-dioxane 765.12
    methyl acetate 115.17
    THF 964.56
    2-butanone 107.07
    n-pentanol 178.32
    sec-butanol 192.23
    n-hexane 8.57
    ethylene glycol 234.04
    NMP 751.69
    cyclohexane 10.84
    DMSO 647.66
    n-butyl acetate 95.97
    n-octanol 107.67
    chloroform 143.16
    n-propyl acetate 82.38
    acetic acid 743.73
    dichloromethane 168.19
    cyclohexanone 343.16
    propylene glycol 307.97
    isopropyl acetate 84.04
    DMAc 396.33
    2-ethoxyethanol 290.65
    isopentanol 197.29
    n-heptane 6.54
    ethyl formate 157.83
    1,2-dichloroethane 103.08
    n-hexanol 188.0
    2-methoxyethanol 672.29
    isobutyl acetate 59.89
    tetrachloromethane 18.25
    n-pentyl acetate 81.36
    transcutol 709.64
    n-heptanol 92.4
    ethylbenzene 20.32
    MIBK 88.63
    2-propoxyethanol 339.92
    tert-butanol 373.69
    MTBE 97.31
    2-butoxyethanol 176.43
    propionic acid 330.11
    o-xylene 27.51
    formic acid 528.83
    diethyl ether 86.01
    m-xylene 28.72
    p-xylene 33.15
    chlorobenzene 51.54
    dimethyl carbonate 62.19
    n-octane 3.72
    formamide 459.84
    cyclopentanone 462.08
    2-pentanone 115.96
    anisole 74.46
    cyclopentyl methyl ether 209.23
    gamma-butyrolactone 714.33
    1-methoxy-2-propanol 467.89
    pyridine 140.11
    3-pentanone 63.63
    furfural 459.09
    n-dodecane 3.95
    diethylene glycol 332.84
    diisopropyl ether 27.87
    tert-amyl alcohol 215.15
    acetylacetone 185.65
    n-hexadecane 4.38
    acetophenone 92.47
    methyl propionate 114.84
    isopentyl acetate 90.4
    trichloroethylene 187.16
    n-nonanol 91.16
    cyclohexanol 233.94
    benzyl alcohol 108.94
    2-ethylhexanol 79.47
    isooctanol 68.16
    dipropyl ether 58.57
    1,2-dichlorobenzene 62.49
    ethyl lactate 76.14
    propylene carbonate 318.14
    n-methylformamide 424.51
    2-pentanol 142.38
    n-pentane 6.64
    1-propoxy-2-propanol 211.16
    1-methoxy-2-propyl acetate 134.46
    2-(2-methoxypropoxy) propanol 168.33
    mesitylene 24.36
    ε-caprolactone 341.39
    p-cymene 23.44
    epichlorohydrin 496.16
    1,1,1-trichloroethane 61.47
    2-aminoethanol 391.81
    morpholine-4-carbaldehyde 680.98
    sulfolane 695.16
    2,2,4-trimethylpentane 6.05
    2-methyltetrahydrofuran 409.84
    n-hexyl acetate 141.2
    isooctane 5.1
    2-(2-butoxyethoxy)ethanol 271.93
    sec-butyl acetate 53.45
    tert-butyl acetate 105.97
    decalin 8.37
    glycerin 412.3
    diglyme 361.82
    acrylic acid 297.56
    isopropyl myristate 48.04
    n-butyric acid 355.93
    acetyl acetate 95.55
    di(2-ethylhexyl) phthalate 68.95
    ethyl propionate 76.02
    nitromethane 630.87
    1,2-diethoxyethane 130.12
    benzonitrile 95.88
    trioctyl phosphate 56.12
    1-bromopropane 36.7
    gamma-valerolactone 726.45
    n-decanol 65.5
    triethyl phosphate 48.02
    4-methyl-2-pentanol 80.25
    propionitrile 92.05
    vinylene carbonate 257.24
    1,1,2-trichlorotrifluoroethane 313.67
    DMS 100.8
    cumene 21.86
    2-octanol 64.74
    2-hexanone 85.6
    octyl acetate 71.74
    limonene 36.33
    1,2-dimethoxyethane 379.9
    ethyl orthosilicate 46.36
    tributyl phosphate 61.86
    diacetone alcohol 208.98
    N,N-dimethylaniline 61.96
    acrylonitrile 129.06
    aniline 78.92
    1,3-propanediol 473.08
    bromobenzene 33.76
    dibromomethane 80.81
    1,1,2,2-tetrachloroethane 164.09
    2-methyl-cyclohexyl acetate 87.39
    tetrabutyl urea 82.56
    diisobutyl methanol 46.29
    2-phenylethanol 111.58
    styrene 20.18
    dioctyl adipate 82.81
    dimethyl sulfate 130.58
    ethyl butyrate 71.68
    methyl lactate 132.37
    butyl lactate 103.75
    diethyl carbonate 51.71
    propanediol butyl ether 233.27
    triethyl orthoformate 61.64
    p-tert-butyltoluene 24.0
    methyl 4-tert-butylbenzoate 124.21
    morpholine 818.91
    tert-butylamine 154.76
    n-dodecanol 46.6
    dimethoxymethane 291.42
    ethylene carbonate 214.86
    cyrene 198.94
    2-ethoxyethyl acetate 117.04
    2-ethylhexyl acetate 65.79
    1,2,4-trichlorobenzene 89.42
    4-methylpyridine 146.84
    dibutyl ether 57.32
    2,6-dimethyl-4-heptanol 46.29
    DEF 191.24
    dimethyl isosorbide 289.82
    tetrachloroethylene 100.78
    eugenol 123.9
    triacetin 133.96
    span 80 185.74
    1,4-butanediol 177.73
    1,1-dichloroethane 74.66
    2-methyl-1-pentanol 139.61
    methyl formate 314.64
    2-methyl-1-butanol 169.28
    n-decane 6.52
    butyronitrile 119.9
    3,7-dimethyl-1-octanol 83.58
    1-chlorooctane 31.31
    1-chlorotetradecane 12.51
    n-nonane 5.87
    undecane 4.96
    tert-butylcyclohexane 8.77
    cyclooctane 3.98
    cyclopentanol 353.96
    tetrahydropyran 359.89
    tert-amyl methyl ether 74.54
    2,5,8-trioxanonane 277.32
    1-hexene 27.66
    2-isopropoxyethanol 169.95
    2,2,2-trifluoroethanol 232.44
    methyl butyrate 111.89

    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