Isoamyl acetoacetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2308-18-1

    Molecular formula
    C9H16O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 96.55%
    Sweet 61.22%
    Winey 60.1%
    Apple 59.01%
    Caramellic 53.46%
    Green 53.35%
    Pineapple 42.82%
    Fermented 42.29%
    Banana 41.32%
    Ethereal 38.13%

     

    Flavor
    Fruity 82.57%
    Sweet 48.72%
    Pineapple 46.32%
    Tropical 43.6%
    Green 41.46%
    Apple 37.55%
    Banana 36.76%
    Fruit 36.25%
    Berry 31.41%
    Fresh 29.17%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.37 (weak base)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 89.00 to 91.00 °C. @ 6.00 mm Hg

    Flash point

    • 79.96 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in alcohol

  • Synonyms

    • Isoamyl acetoacetate
    • 2308-18-1
    • Acetoacetic acid isoamyl ester
    • 3-Methylbutyl 3-oxobutanoate
    • Isopentyl 3-oxobutanoate
    • Isopentyl acetoacetate
    • Isoamyl acetylacetate
    • Isoamyl beta-ketobutyrate
    • IsoamylAcetoacetate
    • Butanoic acid, 3-oxo-, 3-methylbutyl ester
    • 3-Methylbutyl acetoacetate
    • Isopentyl beta-ketobutyrate
    • Acetoacetic acid, isopentyl ester
    • Isoamyl 3-oxobutanoate
    • FEMA No. 3551
    • 3-Methylbutyl beta-ketobutyrate
    • UNII-4QVH533ZIY
    • 4QVH533ZIY
    • EINECS 218-991-5
    • Isoamyl .beta.-ketobutyrate
    • Isopentyl .beta.-ketobutyrate
    • DTXSID80177648
    • ISOAMYL ACETOACETATE [FHFI]
    • ISOPENTYL ALCOHOL, ACETOACETATE
    • MFCD00059355
    • Isopentyl 3-oxobutanoate #
    • Isoamyl acetoacetate; >97%
    • SCHEMBL1171910
    • FEMA 3551
    • DTXCID40100139
    • CHEBI:171946
    • AKOS025294952
    • BS-23463
    • A0812
    • CS-0205041
    • NS00021885
    • D88329
    • Q27260375

  • Applications

    Isoamyl acetoacetate (CAS 2308-18-1) is primarily used as a fragrance ingredient and aroma precursor in the perfumery and cosmetics industries, contributing fruity, sweet notes and sometimes serving as a fixative in complex blends. It is often evaluated as a chemical intermediate in the synthesis of other fragrance esters and related aroma compounds for industrial manufacturing. In the flavor and beverage sector, it may be used as an aroma precursor or additive within formulated profiles. It can also appear as a specialty fragrance component in household products and in coatings and inks to impart characteristic notes. Its exact use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 573.29
    methanol 825.12
    isopropanol 524.13
    water 8.62
    ethyl acetate 199.97
    n-propanol 361.65
    acetone 599.59
    n-butanol 310.54
    acetonitrile 238.45
    DMF 893.6
    toluene 54.28
    isobutanol 280.95
    1,4-dioxane 569.69
    methyl acetate 252.74
    THF 1083.55
    2-butanone 266.34
    n-pentanol 186.34
    sec-butanol 305.74
    n-hexane 19.57
    ethylene glycol 267.02
    NMP 907.95
    cyclohexane 32.24
    DMSO 753.47
    n-butyl acetate 150.97
    n-octanol 142.4
    chloroform 822.2
    n-propyl acetate 122.34
    acetic acid 1144.16
    dichloromethane 479.04
    cyclohexanone 499.34
    propylene glycol 581.93
    isopropyl acetate 145.1
    DMAc 734.63
    2-ethoxyethanol 275.25
    isopentanol 263.22
    n-heptane 10.79
    ethyl formate 185.13
    1,2-dichloroethane 246.78
    n-hexanol 238.75
    2-methoxyethanol 708.3
    isobutyl acetate 96.67
    tetrachloromethane 70.58
    n-pentyl acetate 103.4
    transcutol 1062.82
    n-heptanol 97.32
    ethylbenzene 47.72
    MIBK 153.08
    2-propoxyethanol 420.4
    tert-butanol 716.67
    MTBE 200.36
    2-butoxyethanol 198.4
    propionic acid 460.48
    o-xylene 60.21
    formic acid 354.57
    diethyl ether 117.84
    m-xylene 65.36
    p-xylene 72.05
    chlorobenzene 139.49
    dimethyl carbonate 111.74
    n-octane 5.67
    formamide 299.81
    cyclopentanone 677.02
    2-pentanone 204.91
    anisole 150.44
    cyclopentyl methyl ether 288.57
    gamma-butyrolactone 781.16
    1-methoxy-2-propanol 594.36
    pyridine 253.36
    3-pentanone 135.72
    furfural 624.35
    n-dodecane 7.48
    diethylene glycol 432.31
    diisopropyl ether 44.91
    tert-amyl alcohol 402.77
    acetylacetone 338.54
    n-hexadecane 8.3
    acetophenone 170.92
    methyl propionate 197.51
    isopentyl acetate 158.05
    trichloroethylene 618.57
    n-nonanol 119.57
    cyclohexanol 374.93
    benzyl alcohol 178.28
    2-ethylhexanol 120.15
    isooctanol 81.43
    dipropyl ether 79.22
    1,2-dichlorobenzene 159.21
    ethyl lactate 142.47
    propylene carbonate 440.97
    n-methylformamide 370.01
    2-pentanol 200.06
    n-pentane 14.21
    1-propoxy-2-propanol 299.65
    1-methoxy-2-propyl acetate 223.29
    2-(2-methoxypropoxy) propanol 313.66
    mesitylene 51.01
    ε-caprolactone 419.27
    p-cymene 46.67
    epichlorohydrin 607.1
    1,1,1-trichloroethane 308.87
    2-aminoethanol 436.83
    morpholine-4-carbaldehyde 749.46
    sulfolane 876.13
    2,2,4-trimethylpentane 13.92
    2-methyltetrahydrofuran 512.76
    n-hexyl acetate 221.12
    isooctane 10.9
    2-(2-butoxyethoxy)ethanol 410.86
    sec-butyl acetate 89.99
    tert-butyl acetate 199.6
    decalin 20.09
    glycerin 594.37
    diglyme 529.87
    acrylic acid 420.17
    isopropyl myristate 88.02
    n-butyric acid 499.2
    acetyl acetate 200.32
    di(2-ethylhexyl) phthalate 121.67
    ethyl propionate 119.24
    nitromethane 846.86
    1,2-diethoxyethane 159.38
    benzonitrile 193.05
    trioctyl phosphate 81.56
    1-bromopropane 116.47
    gamma-valerolactone 827.94
    n-decanol 89.79
    triethyl phosphate 80.72
    4-methyl-2-pentanol 127.94
    propionitrile 176.24
    vinylene carbonate 378.09
    1,1,2-trichlorotrifluoroethane 676.36
    DMS 190.56
    cumene 46.92
    2-octanol 76.46
    2-hexanone 147.02
    octyl acetate 120.23
    limonene 72.18
    1,2-dimethoxyethane 414.94
    ethyl orthosilicate 76.39
    tributyl phosphate 107.09
    diacetone alcohol 396.03
    N,N-dimethylaniline 116.68
    acrylonitrile 232.07
    aniline 167.66
    1,3-propanediol 502.78
    bromobenzene 115.84
    dibromomethane 289.76
    1,1,2,2-tetrachloroethane 639.13
    2-methyl-cyclohexyl acetate 138.63
    tetrabutyl urea 138.56
    diisobutyl methanol 74.69
    2-phenylethanol 181.25
    styrene 56.0
    dioctyl adipate 156.08
    dimethyl sulfate 213.87
    ethyl butyrate 111.15
    methyl lactate 239.08
    butyl lactate 156.49
    diethyl carbonate 95.68
    propanediol butyl ether 365.05
    triethyl orthoformate 96.0
    p-tert-butyltoluene 48.29
    methyl 4-tert-butylbenzoate 208.28
    morpholine 722.09
    tert-butylamine 318.92
    n-dodecanol 67.88
    dimethoxymethane 316.64
    ethylene carbonate 293.41
    cyrene 295.83
    2-ethoxyethyl acetate 159.68
    2-ethylhexyl acetate 110.64
    1,2,4-trichlorobenzene 221.13
    4-methylpyridine 272.79
    dibutyl ether 101.09
    2,6-dimethyl-4-heptanol 74.69
    DEF 250.57
    dimethyl isosorbide 450.58
    tetrachloroethylene 337.46
    eugenol 216.29
    triacetin 263.79
    span 80 317.64
    1,4-butanediol 188.07
    1,1-dichloroethane 322.2
    2-methyl-1-pentanol 166.27
    methyl formate 279.79
    2-methyl-1-butanol 217.45
    n-decane 10.98
    butyronitrile 196.46
    3,7-dimethyl-1-octanol 141.79
    1-chlorooctane 56.04
    1-chlorotetradecane 26.19
    n-nonane 9.89
    undecane 8.86
    tert-butylcyclohexane 22.21
    cyclooctane 9.3
    cyclopentanol 490.88
    tetrahydropyran 429.54
    tert-amyl methyl ether 146.33
    2,5,8-trioxanonane 435.53
    1-hexene 61.23
    2-isopropoxyethanol 196.95
    2,2,2-trifluoroethanol 314.29
    methyl butyrate 175.16

    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