Heptyl acetoacetate

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  • Identifiers

    CAS number
    42598-96-9

    Molecular formula
    C11H20O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 88.77%
    Floral 59.58%
    Green 57.83%
    Winey 55.21%
    Waxy 52.68%
    Sweet 49.08%
    Herbal 47.86%
    Oily 44.61%
    Caramellic 42.59%
    Fatty 42.12%

     

    Flavor
    Fruity 70.58%
    Green 58.78%
    Sweet 49.78%
    Fruit 42.35%
    Tropical 40.81%
    Pineapple 39.97%
    Waxy 39.29%
    Fresh 37.19%
    Herbal 36.03%
    Fatty 34.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.15 (weak base)

    Molecular weight
    200.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point

    • 110.07 ˚C est.

  • Synonyms

    • Heptyl acetoacetate
    • 42598-96-9
    • heptyl 3-oxobutanoate
    • Acetoacetic acid n-heptyl ester
    • HAH2L2R7WR
    • ACETOACETICACIDN-HEPTYLESTER
    • EINECS 255-906-0
    • NSC-33607
    • Butanoic acid, 3-oxo-, heptyl ester
    • N-HEPTYL ACETYLACETATE
    • AI3-06479
    • DTXSID60195365
    • NSC 33607
    • Acetoacetic Acid Heptyl Ester
    • Amylacetessigester
    • MFCD00027313
    • UNII-HAH2L2R7WR
    • SCHEMBL3177872
    • DTXCID70117856
    • YAVJSVDUZGIQPQ-UHFFFAOYSA-N
    • NSC33607
    • AKOS015903480
    • DB-050943
    • A0916
    • CS-0452463
    • NS00031219
    • D88351
    • 255-906-0

  • Applications

    Heptyl acetoacetate (CAS 42598-96-9) is a versatile beta-keto ester that functions primarily as an organic synthesis intermediate. It is commonly used as a reactive building block in enolate chemistry to prepare 1,3-dicarbonyl compounds via alkylation or condensation reactions. It also serves as a precursor in fragrance and flavor chemistry for the synthesis of longer-chain aroma materials, and as an intermediate in cosmetics/personal care formulation development. In pharmaceutical research, it is evaluated as a synthetic precursor to access beta-keto ester motifs that underpin various drug-like scaffolds. In polymer and coatings chemistry, it can participate as a functional building block for specialty polymers and resin formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1308.04
    methanol 1711.13
    isopropanol 1067.57
    water 0.3
    ethyl acetate 681.59
    n-propanol 852.62
    acetone 2009.65
    n-butanol 772.44
    acetonitrile 810.48
    DMF 2072.71
    toluene 234.99
    isobutanol 690.8
    1,4-dioxane 1097.06
    methyl acetate 614.19
    THF 2315.15
    2-butanone 1018.52
    n-pentanol 528.36
    sec-butanol 737.94
    n-hexane 89.85
    ethylene glycol 252.42
    NMP 1659.7
    cyclohexane 107.76
    DMSO 3087.55
    n-butyl acetate 467.66
    n-octanol 176.97
    chloroform 1891.26
    n-propyl acetate 426.03
    acetic acid 1264.04
    dichloromethane 1552.56
    cyclohexanone 1691.94
    propylene glycol 508.8
    isopropyl acetate 458.5
    DMAc 1448.33
    2-ethoxyethanol 666.63
    isopentanol 680.3
    n-heptane 24.52
    ethyl formate 413.6
    1,2-dichloroethane 1095.44
    n-hexanol 448.63
    2-methoxyethanol 1321.93
    isobutyl acetate 304.5
    tetrachloromethane 184.86
    n-pentyl acetate 249.59
    transcutol 2389.82
    n-heptanol 138.55
    ethylbenzene 162.5
    MIBK 517.16
    2-propoxyethanol 732.97
    tert-butanol 1249.42
    MTBE 680.78
    2-butoxyethanol 325.14
    propionic acid 750.17
    o-xylene 179.36
    formic acid 329.79
    diethyl ether 585.44
    m-xylene 210.8
    p-xylene 218.34
    chlorobenzene 434.84
    dimethyl carbonate 196.32
    n-octane 10.1
    formamide 430.98
    cyclopentanone 1771.27
    2-pentanone 885.36
    anisole 371.94
    cyclopentyl methyl ether 884.18
    gamma-butyrolactone 1627.31
    1-methoxy-2-propanol 1092.81
    pyridine 850.66
    3-pentanone 526.15
    furfural 1125.5
    n-dodecane 9.47
    diethylene glycol 594.54
    diisopropyl ether 158.1
    tert-amyl alcohol 834.28
    acetylacetone 907.73
    n-hexadecane 11.28
    acetophenone 388.09
    methyl propionate 533.1
    isopentyl acetate 449.98
    trichloroethylene 1958.07
    n-nonanol 151.1
    cyclohexanol 825.78
    benzyl alcohol 369.45
    2-ethylhexanol 237.46
    isooctanol 126.96
    dipropyl ether 224.84
    1,2-dichlorobenzene 417.09
    ethyl lactate 230.2
    propylene carbonate 759.85
    n-methylformamide 769.12
    2-pentanol 486.77
    n-pentane 46.36
    1-propoxy-2-propanol 538.69
    1-methoxy-2-propyl acetate 487.54
    2-(2-methoxypropoxy) propanol 467.63
    mesitylene 141.3
    ε-caprolactone 1074.62
    p-cymene 93.97
    epichlorohydrin 1723.16
    1,1,1-trichloroethane 1045.83
    2-aminoethanol 550.07
    morpholine-4-carbaldehyde 1184.53
    sulfolane 2270.7
    2,2,4-trimethylpentane 31.57
    2-methyltetrahydrofuran 1405.03
    n-hexyl acetate 445.76
    isooctane 24.46
    2-(2-butoxyethoxy)ethanol 617.17
    sec-butyl acetate 301.39
    tert-butyl acetate 551.1
    decalin 60.39
    glycerin 548.15
    diglyme 1030.3
    acrylic acid 575.5
    isopropyl myristate 151.91
    n-butyric acid 1012.24
    acetyl acetate 416.62
    di(2-ethylhexyl) phthalate 178.22
    ethyl propionate 362.69
    nitromethane 1671.23
    1,2-diethoxyethane 486.7
    benzonitrile 466.64
    trioctyl phosphate 116.1
    1-bromopropane 580.91
    gamma-valerolactone 1791.22
    n-decanol 107.17
    triethyl phosphate 154.3
    4-methyl-2-pentanol 256.65
    propionitrile 565.03
    vinylene carbonate 615.65
    1,1,2-trichlorotrifluoroethane 1229.62
    DMS 351.04
    cumene 121.09
    2-octanol 107.72
    2-hexanone 588.39
    octyl acetate 193.8
    limonene 168.53
    1,2-dimethoxyethane 1154.36
    ethyl orthosilicate 147.82
    tributyl phosphate 170.28
    diacetone alcohol 763.93
    N,N-dimethylaniline 268.27
    acrylonitrile 666.09
    aniline 447.15
    1,3-propanediol 739.77
    bromobenzene 463.35
    dibromomethane 1073.44
    1,1,2,2-tetrachloroethane 1848.63
    2-methyl-cyclohexyl acetate 290.8
    tetrabutyl urea 226.74
    diisobutyl methanol 131.94
    2-phenylethanol 322.97
    styrene 207.02
    dioctyl adipate 271.69
    dimethyl sulfate 434.0
    ethyl butyrate 282.69
    methyl lactate 357.85
    butyl lactate 284.8
    diethyl carbonate 194.05
    propanediol butyl ether 484.38
    triethyl orthoformate 206.49
    p-tert-butyltoluene 94.56
    methyl 4-tert-butylbenzoate 324.77
    morpholine 1701.59
    tert-butylamine 626.89
    n-dodecanol 78.86
    dimethoxymethane 726.16
    ethylene carbonate 507.5
    cyrene 435.12
    2-ethoxyethyl acetate 372.27
    2-ethylhexyl acetate 323.46
    1,2,4-trichlorobenzene 530.56
    4-methylpyridine 845.35
    dibutyl ether 245.87
    2,6-dimethyl-4-heptanol 131.94
    DEF 860.26
    dimethyl isosorbide 705.19
    tetrachloroethylene 965.69
    eugenol 327.63
    triacetin 460.34
    span 80 418.73
    1,4-butanediol 288.8
    1,1-dichloroethane 1173.3
    2-methyl-1-pentanol 451.06
    methyl formate 502.4
    2-methyl-1-butanol 587.86
    n-decane 17.15
    butyronitrile 666.07
    3,7-dimethyl-1-octanol 220.82
    1-chlorooctane 114.53
    1-chlorotetradecane 41.23
    n-nonane 16.98
    undecane 12.14
    tert-butylcyclohexane 54.96
    cyclooctane 24.91
    cyclopentanol 968.21
    tetrahydropyran 1394.41
    tert-amyl methyl ether 471.5
    2,5,8-trioxanonane 724.38
    1-hexene 337.22
    2-isopropoxyethanol 467.97
    2,2,2-trifluoroethanol 296.69
    methyl butyrate 541.72

    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