Butyl acetoacetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    591-60-6

    Molecular formula
    C8H14O3

    SMILES
    CCCCOC(=O)CC(=O)C

  • Odor profile

    Fruity 95.67%
    Sweet 65.45%
    Caramellic 62.72%
    Green 62.29%
    Winey 60.43%
    Apple 58.59%
    Pineapple 44.64%
    Fermented 43.82%
    Ethereal 42.02%
    Herbal 40.38%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • -35.6 °C

    Boiling point

    • 100.00 to 103.00 °C. @ 16.00 mm Hg

    Flash point est.
    75.66 ˚C

    Solubility expt.

    • insoluble in water; soluble in alcohol and oil

  • Synonyms

    • Butyl acetoacetate
    • Butyl 3-oxobutanoate
    • 591-60-6
    • ACETOACETIC ACID N-BUTYL ESTER
    • Butanoic acid, 3-oxo-, butyl ester
    • Acetoacetic acid, butyl ester
    • Butyl 3-oxobutyrate
    • Butyl 3-ketobutyrate
    • Butyl 3-ketobutanoate
    • Butylester kyseliny acetoctove
    • FEMA No. 2176
    • EINECS 209-722-2
    • NSC 97211
    • Butylester kyseliny acetoctove [Czech]
    • UNII-2W08J7H74O
    • BRN 1761408
    • 2W08J7H74O
    • MFCD00059252
    • NSC-97211
    • 3-oxo-butyric acid butyl ester
    • DTXSID3060453
    • BUTYL ACETOACETATE [FHFI]
    • 4-03-00-01536 (Beilstein Handbook Reference)
    • 1-butyl acetoacetate
    • Butyl beta-ketobutyrate
    • Butyl 3-oxobutanoate #
    • ethyl-2-ethyl acetoacetate
    • N-BUTYL ACETOACETATE
    • Acetoacetic Acid Butyl Ester
    • SCHEMBL241731
    • WLN: 4OV1V1
    • DTXCID4042545
    • FEMA 2176
    • ACETOACETICACIDN-BUTYLESTER
    • CHEBI:173676
    • NSC97211
    • AKOS003808394
    • SY052351
    • A0795
    • CS-0326913
    • NS00022450
    • D88325
    • 12F-934
    • Q27255678
    • 209-722-2

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1071.95
    methanol 1635.87
    isopropanol 893.03
    water 11.12
    ethyl acetate 299.59
    n-propanol 633.69
    acetone 1090.72
    n-butanol 563.67
    acetonitrile 451.28
    DMF 1806.54
    toluene 81.32
    isobutanol 495.77
    1,4-dioxane 802.0
    methyl acetate 374.61
    THF 1352.88
    2-butanone 432.06
    n-pentanol 322.25
    sec-butanol 523.07
    n-hexane 31.49
    ethylene glycol 465.36
    NMP 1385.54
    cyclohexane 50.7
    DMSO 1510.1
    n-butyl acetate 175.72
    n-octanol 168.38
    chloroform 987.5
    n-propyl acetate 157.45
    acetic acid 1918.36
    dichloromethane 640.78
    cyclohexanone 731.94
    propylene glycol 754.82
    isopropyl acetate 203.35
    DMAc 1268.6
    2-ethoxyethanol 451.17
    isopentanol 431.7
    n-heptane 13.29
    ethyl formate 278.2
    1,2-dichloroethane 364.6
    n-hexanol 295.44
    2-methoxyethanol 1107.61
    isobutyl acetate 114.27
    tetrachloromethane 80.92
    n-pentyl acetate 123.3
    transcutol 1267.24
    n-heptanol 102.98
    ethylbenzene 67.62
    MIBK 213.36
    2-propoxyethanol 517.4
    tert-butanol 997.7
    MTBE 310.52
    2-butoxyethanol 218.98
    propionic acid 710.67
    o-xylene 81.5
    formic acid 569.67
    diethyl ether 217.83
    m-xylene 83.95
    p-xylene 96.81
    chlorobenzene 195.23
    dimethyl carbonate 159.7
    n-octane 6.73
    formamide 518.35
    cyclopentanone 877.11
    2-pentanone 353.0
    anisole 198.28
    cyclopentyl methyl ether 383.89
    gamma-butyrolactone 1012.0
    1-methoxy-2-propanol 870.21
    pyridine 406.46
    3-pentanone 220.68
    furfural 819.96
    n-dodecane 9.25
    diethylene glycol 540.02
    diisopropyl ether 62.13
    tert-amyl alcohol 591.58
    acetylacetone 491.36
    n-hexadecane 10.27
    acetophenone 220.02
    methyl propionate 290.87
    isopentyl acetate 178.07
    trichloroethylene 839.97
    n-nonanol 138.18
    cyclohexanol 542.71
    benzyl alcohol 242.67
    2-ethylhexanol 135.66
    isooctanol 88.39
    dipropyl ether 99.2
    1,2-dichlorobenzene 204.36
    ethyl lactate 169.25
    propylene carbonate 534.03
    n-methylformamide 663.32
    2-pentanol 321.78
    n-pentane 23.14
    1-propoxy-2-propanol 338.98
    1-methoxy-2-propyl acetate 246.75
    2-(2-methoxypropoxy) propanol 345.38
    mesitylene 64.03
    ε-caprolactone 564.39
    p-cymene 53.53
    epichlorohydrin 797.19
    1,1,1-trichloroethane 392.51
    2-aminoethanol 688.7
    morpholine-4-carbaldehyde 1010.77
    sulfolane 1300.08
    2,2,4-trimethylpentane 18.66
    2-methyltetrahydrofuran 656.85
    n-hexyl acetate 261.98
    isooctane 14.28
    2-(2-butoxyethoxy)ethanol 460.36
    sec-butyl acetate 114.86
    tert-butyl acetate 250.82
    decalin 29.14
    glycerin 838.23
    diglyme 630.2
    acrylic acid 677.88
    isopropyl myristate 97.41
    n-butyric acid 757.5
    acetyl acetate 273.61
    di(2-ethylhexyl) phthalate 132.46
    ethyl propionate 161.17
    nitromethane 1555.43
    1,2-diethoxyethane 204.03
    benzonitrile 271.84
    trioctyl phosphate 90.04
    1-bromopropane 186.02
    gamma-valerolactone 1073.57
    n-decanol 100.5
    triethyl phosphate 91.06
    4-methyl-2-pentanol 162.48
    propionitrile 304.92
    vinylene carbonate 468.67
    1,1,2-trichlorotrifluoroethane 843.43
    DMS 236.76
    cumene 61.23
    2-octanol 84.84
    2-hexanone 206.6
    octyl acetate 132.78
    limonene 88.09
    1,2-dimethoxyethane 680.45
    ethyl orthosilicate 85.48
    tributyl phosphate 116.43
    diacetone alcohol 460.92
    N,N-dimethylaniline 159.53
    acrylonitrile 413.78
    aniline 237.27
    1,3-propanediol 799.74
    bromobenzene 170.01
    dibromomethane 414.55
    1,1,2,2-tetrachloroethane 791.88
    2-methyl-cyclohexyl acetate 148.17
    tetrabutyl urea 163.72
    diisobutyl methanol 83.58
    2-phenylethanol 204.69
    styrene 86.07
    dioctyl adipate 171.07
    dimethyl sulfate 321.66
    ethyl butyrate 124.61
    methyl lactate 326.09
    butyl lactate 176.79
    diethyl carbonate 106.55
    propanediol butyl ether 427.99
    triethyl orthoformate 107.26
    p-tert-butyltoluene 54.67
    methyl 4-tert-butylbenzoate 226.25
    morpholine 1031.45
    tert-butylamine 460.31
    n-dodecanol 75.77
    dimethoxymethane 498.21
    ethylene carbonate 364.71
    cyrene 327.3
    2-ethoxyethyl acetate 183.94
    2-ethylhexyl acetate 124.64
    1,2,4-trichlorobenzene 276.39
    4-methylpyridine 427.1
    dibutyl ether 127.16
    2,6-dimethyl-4-heptanol 83.58
    DEF 460.92
    dimethyl isosorbide 455.92
    tetrachloroethylene 428.93
    eugenol 243.99
    triacetin 312.23
    span 80 329.33
    1,4-butanediol 293.45
    1,1-dichloroethane 446.85
    2-methyl-1-pentanol 269.75
    methyl formate 471.06
    2-methyl-1-butanol 386.51
    n-decane 13.64
    butyronitrile 342.25
    3,7-dimethyl-1-octanol 165.91
    1-chlorooctane 72.34
    1-chlorotetradecane 31.05
    n-nonane 12.53
    undecane 10.86
    tert-butylcyclohexane 29.75
    cyclooctane 11.89
    cyclopentanol 695.99
    tetrahydropyran 647.48
    tert-amyl methyl ether 219.4
    2,5,8-trioxanonane 508.66
    1-hexene 108.63
    2-isopropoxyethanol 283.12
    2,2,2-trifluoroethanol 429.99
    methyl butyrate 239.83

    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