Butanoic acid, 2-acetyl-3-methyl-, ethyl ester

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  • Identifiers

    CAS number
    1522-46-9

    Molecular formula
    C9H16O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 96.1%
    Apple 65.6%
    Green 59.2%
    Herbal 50.64%
    Sweet 45.88%
    Winey 45.75%
    Pineapple 40.54%
    Berry 39.22%
    Tropical 36.67%
    Chamomile 33.62%

     

    Flavor
    Fruity 86.12%
    Berry 37.12%
    Tropical 30.47%
    Grape 29.05%
    Apple 26.39%
    Pineapple 26.17%
    Fruit 25.54%
    Sweet 25.02%
    Cheese 24.84%
    Mild 23.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.66 (neutral)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    199°C

    Flash point

    • 80.03 ˚C est.

  • Synonyms

    • Ethyl 2-acetyl-3-methylbutanoate
    • 1522-46-9
    • Butanoic acid, 2-acetyl-3-methyl-, ethyl ester
    • EINECS 216-192-6
    • NSC 18754
    • NSC 25315
    • NSC 54978
    • AI3-11197
    • DTXSID60870882
    • RefChem:122084
    • DTXCID80818564
    • DMIFFKCVURTPTG-UHFFFAOYSA-N
    • Ethyl 2-isopropylacetoacetate
    • 2-Isopropylacetoacetic acid ethyl ester
    • MFCD00042884
    • ethyl 2-acetyl-3-methyl-butanoate
    • Ethyl alpha-isopropylacetoacetate
    • Ethyl 2-acetyl-3-methylbutyrate
    • Acetoacetic acid, 2-isopropyl-, ethyl ester
    • 152548-74-8
    • Ethyl .alpha.-isopropylacetoacetate
    • Ethyl 2-iso-propylacetoacetate
    • 2-Acetyl-3-methylbutyric Acid Ethyl Ester
    • ethyl isopropylaceto-acetate
    • ghl.PD_Mitscher_leg0.994
    • SCHEMBL1919905
    • Ethyl 2- acetyl-3-methylbutanoate
    • NSC18754
    • NSC25315
    • NSC54978
    • NSC-18754
    • NSC-25315
    • NSC-54978
    • NSC241511
    • STL185654
    • AKOS009157668
    • FS-4240
    • NSC-241511
    • SY052922
    • 2-acetyl-3-methyl-butyric acid ethyl ester
    • DB-063938
    • CS-0216962
    • E1119
    • NS00044380
    • EN300-65034
    • F21372
    • F234296
    • Ethyl 2-isopropylacetoacetate, technical, >=90% (GC)
    • 1522-46-9

  • Applications

    Ethyl 2-acetyl-3-methylbutanoate, also known as Butanoic acid, 2-acetyl-3-methyl-, ethyl ester (CAS 1522-46-9), is commonly used as a fragrance ingredient and a flavor intermediate, providing fruity and green notes in perfumery and flavorings. In cosmetics and personal care, it supports aroma profiles in products such as lotions, creams, and perfumes. It also finds use in household products such as air fresheners and cleaners to impart a pleasant scent. In industrial manufacturing, it is often employed as an intermediate for synthesizing other fragrance compounds and can be incorporated into coatings, inks, and cleaning formulations where scent is desired. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1161.51
    methanol 1639.03
    isopropanol 1083.44
    water 10.68
    ethyl acetate 665.96
    n-propanol 946.91
    acetone 1193.2
    n-butanol 793.46
    acetonitrile 1083.94
    DMF 1585.73
    toluene 436.91
    isobutanol 710.51
    1,4-dioxane 1752.08
    methyl acetate 731.52
    THF 2438.93
    2-butanone 685.57
    n-pentanol 560.83
    sec-butanol 868.37
    n-hexane 185.2
    ethylene glycol 353.54
    NMP 1576.06
    cyclohexane 418.05
    DMSO 966.63
    n-butyl acetate 387.71
    n-octanol 356.28
    chloroform 2973.76
    n-propyl acetate 364.39
    acetic acid 1629.45
    dichloromethane 2215.12
    cyclohexanone 1518.84
    propylene glycol 504.33
    isopropyl acetate 375.1
    DMAc 938.72
    2-ethoxyethanol 515.54
    isopentanol 563.69
    n-heptane 101.45
    ethyl formate 656.45
    1,2-dichloroethane 1009.34
    n-hexanol 686.76
    2-methoxyethanol 1128.81
    isobutyl acetate 227.54
    tetrachloromethane 436.09
    n-pentyl acetate 288.05
    transcutol 745.65
    n-heptanol 242.76
    ethylbenzene 250.62
    MIBK 343.44
    2-propoxyethanol 777.68
    tert-butanol 1088.22
    MTBE 534.73
    2-butoxyethanol 294.89
    propionic acid 875.13
    o-xylene 290.73
    formic acid 503.59
    diethyl ether 623.84
    m-xylene 308.86
    p-xylene 359.97
    chlorobenzene 679.07
    dimethyl carbonate 289.73
    n-octane 47.37
    formamide 473.65
    cyclopentanone 1622.61
    2-pentanone 586.38
    anisole 409.53
    cyclopentyl methyl ether 950.59
    gamma-butyrolactone 1893.22
    1-methoxy-2-propanol 826.63
    pyridine 1088.27
    3-pentanone 455.1
    furfural 1228.44
    n-dodecane 40.62
    diethylene glycol 607.94
    diisopropyl ether 176.77
    tert-amyl alcohol 804.66
    acetylacetone 640.49
    n-hexadecane 46.93
    acetophenone 377.6
    methyl propionate 591.44
    isopentyl acetate 330.4
    trichloroethylene 2034.59
    n-nonanol 280.49
    cyclohexanol 1155.91
    benzyl alcohol 425.4
    2-ethylhexanol 322.09
    isooctanol 191.59
    dipropyl ether 275.97
    1,2-dichlorobenzene 572.57
    ethyl lactate 252.03
    propylene carbonate 1010.63
    n-methylformamide 861.1
    2-pentanol 554.13
    n-pentane 174.73
    1-propoxy-2-propanol 475.21
    1-methoxy-2-propyl acetate 390.7
    2-(2-methoxypropoxy) propanol 314.65
    mesitylene 192.91
    ε-caprolactone 1170.27
    p-cymene 157.69
    epichlorohydrin 1494.33
    1,1,1-trichloroethane 1169.1
    2-aminoethanol 568.09
    morpholine-4-carbaldehyde 1177.73
    sulfolane 1764.72
    2,2,4-trimethylpentane 75.89
    2-methyltetrahydrofuran 1465.41
    n-hexyl acetate 511.95
    isooctane 50.93
    2-(2-butoxyethoxy)ethanol 414.1
    sec-butyl acetate 217.67
    tert-butyl acetate 383.0
    decalin 127.14
    glycerin 515.08
    diglyme 608.49
    acrylic acid 769.74
    isopropyl myristate 178.61
    n-butyric acid 1031.15
    acetyl acetate 485.49
    di(2-ethylhexyl) phthalate 204.37
    ethyl propionate 343.58
    nitromethane 1718.28
    1,2-diethoxyethane 317.54
    benzonitrile 638.11
    trioctyl phosphate 156.12
    1-bromopropane 709.33
    gamma-valerolactone 1683.45
    n-decanol 202.26
    triethyl phosphate 164.39
    4-methyl-2-pentanol 260.47
    propionitrile 763.0
    vinylene carbonate 973.38
    1,1,2-trichlorotrifluoroethane 964.27
    DMS 373.48
    cumene 166.42
    2-octanol 237.11
    2-hexanone 401.44
    octyl acetate 248.27
    limonene 252.48
    1,2-dimethoxyethane 922.4
    ethyl orthosilicate 150.2
    tributyl phosphate 178.1
    diacetone alcohol 483.19
    N,N-dimethylaniline 269.64
    acrylonitrile 892.79
    aniline 545.97
    1,3-propanediol 717.44
    bromobenzene 677.36
    dibromomethane 1601.32
    1,1,2,2-tetrachloroethane 1644.97
    2-methyl-cyclohexyl acetate 297.81
    tetrabutyl urea 234.89
    diisobutyl methanol 172.11
    2-phenylethanol 425.23
    styrene 295.88
    dioctyl adipate 265.17
    dimethyl sulfate 448.0
    ethyl butyrate 289.03
    methyl lactate 354.59
    butyl lactate 247.55
    diethyl carbonate 225.51
    propanediol butyl ether 384.69
    triethyl orthoformate 205.24
    p-tert-butyltoluene 158.94
    methyl 4-tert-butylbenzoate 346.25
    morpholine 1693.12
    tert-butylamine 666.75
    n-dodecanol 151.64
    dimethoxymethane 848.4
    ethylene carbonate 783.78
    cyrene 415.75
    2-ethoxyethyl acetate 305.35
    2-ethylhexyl acetate 258.34
    1,2,4-trichlorobenzene 646.47
    4-methylpyridine 1014.67
    dibutyl ether 258.29
    2,6-dimethyl-4-heptanol 172.11
    DEF 642.13
    dimethyl isosorbide 593.54
    tetrachloroethylene 1054.22
    eugenol 323.27
    triacetin 371.24
    span 80 371.83
    1,4-butanediol 323.67
    1,1-dichloroethane 1264.28
    2-methyl-1-pentanol 420.97
    methyl formate 837.26
    2-methyl-1-butanol 577.99
    n-decane 71.17
    butyronitrile 801.15
    3,7-dimethyl-1-octanol 274.97
    1-chlorooctane 234.83
    1-chlorotetradecane 92.43
    n-nonane 73.93
    undecane 52.03
    tert-butylcyclohexane 101.25
    cyclooctane 104.9
    cyclopentanol 1254.44
    tetrahydropyran 1584.94
    tert-amyl methyl ether 390.24
    2,5,8-trioxanonane 487.56
    1-hexene 399.66
    2-isopropoxyethanol 335.57
    2,2,2-trifluoroethanol 456.4
    methyl butyrate 490.88

    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