Pentan-2-yl 3-oxobutanoate

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  • Identifiers

    CAS number
    6830-12-2

    Molecular formula
    C9H16O3

    SMILES
    CCCC(C)OC(=O)CC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.31%
    Green 52.16%
    Winey 51.89%
    Apple 50.76%
    Sweet 50.49%
    Caramellic 50.3%
    Pineapple 38.48%
    Fermented 35.11%
    Herbal 34.35%
    Banana 33.78%

     

    Flavor
    Fruity 77.46%
    Tropical 43.52%
    Sweet 37.33%
    Pineapple 37.32%
    Green 36.99%
    Cheese 31.79%
    Fruit 31.76%
    Herbal 30.27%
    Berry 27.63%
    Fatty 26.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.16 (weak base)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 81.44 ˚C est.

  • Synonyms

    • pentan-2-yl 3-oxobutanoate
    • 6830-12-2
    • Butanoic acid, 3-oxo-, 1-methylbutyl ester
    • Propylacetessigester
    • 1-Methylbutyl acetoacetate
    • 1-Methylbutyl 3-oxobutanoate #
    • SCHEMBL29190726
    • DTXSID80337063
    • WWEDSTVSBCEXAD-UHFFFAOYSA-N
    • 6830-12-2

  • Applications

    Pentan-2-yl 3-oxobutanoate, CAS 6830-12-2, is primarily used as an organic synthesis intermediate and a versatile beta-dicarbonyl building block. It serves as a precursor for enolate chemistry, enabling C-C bond formation, and is commonly employed in Knoevenagel condensations to furnish alpha,beta-unsaturated carbonyl compounds. In medicinal chemistry and pharmaceutical research, it provides a convenient substrate for the synthesis of heterocycles and other complex beta-dicarbonyl frameworks. In perfumery and flavor applications, acetoacetate esters are occasionally evaluated as fragrance or flavor precursors, and this ester may be considered in formulations that require a ketone-containing moiety. It may also be used as a model substrate in research on beta-dicarbonyl chemistry and related transformations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1433.02
    methanol 2145.01
    isopropanol 1148.05
    water 19.43
    ethyl acetate 590.87
    n-propanol 898.4
    acetone 1500.12
    n-butanol 838.09
    acetonitrile 747.1
    DMF 1913.37
    toluene 186.57
    isobutanol 684.4
    1,4-dioxane 1379.57
    methyl acetate 601.86
    THF 2242.24
    2-butanone 607.42
    n-pentanol 497.64
    sec-butanol 735.22
    n-hexane 62.77
    ethylene glycol 523.61
    NMP 1860.62
    cyclohexane 113.69
    DMSO 1484.36
    n-butyl acetate 314.1
    n-octanol 249.74
    chloroform 1531.77
    n-propyl acetate 276.07
    acetic acid 2535.33
    dichloromethane 1115.98
    cyclohexanone 1272.41
    propylene glycol 781.24
    isopropyl acetate 372.98
    DMAc 1490.64
    2-ethoxyethanol 647.57
    isopentanol 626.59
    n-heptane 27.08
    ethyl formate 521.48
    1,2-dichloroethane 617.65
    n-hexanol 508.84
    2-methoxyethanol 1538.57
    isobutyl acetate 187.46
    tetrachloromethane 139.99
    n-pentyl acetate 210.06
    transcutol 1814.49
    n-heptanol 151.33
    ethylbenzene 117.95
    MIBK 341.77
    2-propoxyethanol 843.94
    tert-butanol 1216.06
    MTBE 464.6
    2-butoxyethanol 309.43
    propionic acid 1008.34
    o-xylene 147.85
    formic acid 856.96
    diethyl ether 434.23
    m-xylene 166.35
    p-xylene 163.36
    chlorobenzene 361.1
    dimethyl carbonate 246.1
    n-octane 11.81
    formamide 745.45
    cyclopentanone 1298.29
    2-pentanone 575.89
    anisole 299.87
    cyclopentyl methyl ether 723.53
    gamma-butyrolactone 1637.74
    1-methoxy-2-propanol 1101.46
    pyridine 636.18
    3-pentanone 349.77
    furfural 1235.1
    n-dodecane 14.1
    diethylene glycol 740.94
    diisopropyl ether 125.91
    tert-amyl alcohol 794.55
    acetylacetone 734.78
    n-hexadecane 16.03
    acetophenone 315.37
    methyl propionate 493.98
    isopentyl acetate 279.83
    trichloroethylene 1278.63
    n-nonanol 200.41
    cyclohexanol 953.32
    benzyl alcohol 364.59
    2-ethylhexanol 209.52
    isooctanol 118.5
    dipropyl ether 177.65
    1,2-dichlorobenzene 331.22
    ethyl lactate 223.42
    propylene carbonate 865.7
    n-methylformamide 888.34
    2-pentanol 487.73
    n-pentane 52.49
    1-propoxy-2-propanol 495.88
    1-methoxy-2-propyl acetate 397.34
    2-(2-methoxypropoxy) propanol 453.21
    mesitylene 110.71
    ε-caprolactone 995.03
    p-cymene 80.26
    epichlorohydrin 1295.52
    1,1,1-trichloroethane 642.29
    2-aminoethanol 809.9
    morpholine-4-carbaldehyde 1491.55
    sulfolane 1661.37
    2,2,4-trimethylpentane 33.13
    2-methyltetrahydrofuran 1199.11
    n-hexyl acetate 444.54
    isooctane 23.02
    2-(2-butoxyethoxy)ethanol 614.13
    sec-butyl acetate 193.88
    tert-butyl acetate 413.62
    decalin 50.58
    glycerin 889.77
    diglyme 869.0
    acrylic acid 861.9
    isopropyl myristate 152.47
    n-butyric acid 1166.86
    acetyl acetate 484.9
    di(2-ethylhexyl) phthalate 184.79
    ethyl propionate 266.17
    nitromethane 2100.68
    1,2-diethoxyethane 347.45
    benzonitrile 426.56
    trioctyl phosphate 127.53
    1-bromopropane 335.76
    gamma-valerolactone 1716.74
    n-decanol 141.06
    triethyl phosphate 129.16
    4-methyl-2-pentanol 239.86
    propionitrile 485.84
    vinylene carbonate 772.67
    1,1,2-trichlorotrifluoroethane 1096.5
    DMS 356.06
    cumene 89.86
    2-octanol 126.67
    2-hexanone 333.89
    octyl acetate 215.22
    limonene 134.96
    1,2-dimethoxyethane 957.71
    ethyl orthosilicate 124.19
    tributyl phosphate 169.58
    diacetone alcohol 634.73
    N,N-dimethylaniline 215.22
    acrylonitrile 584.88
    aniline 388.34
    1,3-propanediol 960.55
    bromobenzene 324.11
    dibromomethane 713.57
    1,1,2,2-tetrachloroethane 1129.93
    2-methyl-cyclohexyl acetate 222.35
    tetrabutyl urea 223.17
    diisobutyl methanol 114.49
    2-phenylethanol 321.5
    styrene 139.53
    dioctyl adipate 256.99
    dimethyl sulfate 431.64
    ethyl butyrate 205.64
    methyl lactate 397.48
    butyl lactate 245.53
    diethyl carbonate 163.82
    propanediol butyl ether 526.59
    triethyl orthoformate 164.1
    p-tert-butyltoluene 80.14
    methyl 4-tert-butylbenzoate 312.78
    morpholine 1667.18
    tert-butylamine 601.86
    n-dodecanol 106.57
    dimethoxymethane 794.32
    ethylene carbonate 644.75
    cyrene 441.25
    2-ethoxyethyl acetate 314.16
    2-ethylhexyl acetate 202.27
    1,2,4-trichlorobenzene 429.9
    4-methylpyridine 736.44
    dibutyl ether 211.26
    2,6-dimethyl-4-heptanol 114.49
    DEF 692.84
    dimethyl isosorbide 671.33
    tetrachloroethylene 638.55
    eugenol 318.14
    triacetin 455.33
    span 80 448.64
    1,4-butanediol 368.95
    1,1-dichloroethane 723.59
    2-methyl-1-pentanol 400.73
    methyl formate 702.64
    2-methyl-1-butanol 590.64
    n-decane 23.01
    butyronitrile 562.58
    3,7-dimethyl-1-octanol 229.25
    1-chlorooctane 119.09
    1-chlorotetradecane 48.38
    n-nonane 22.73
    undecane 17.28
    tert-butylcyclohexane 48.42
    cyclooctane 28.0
    cyclopentanol 1028.64
    tetrahydropyran 1172.32
    tert-amyl methyl ether 348.14
    2,5,8-trioxanonane 672.3
    1-hexene 193.36
    2-isopropoxyethanol 408.86
    2,2,2-trifluoroethanol 612.52
    methyl butyrate 387.3

    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