Hexyl acetoacetate

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  • Identifiers

    CAS number
    13562-84-0

    Molecular formula
    C10H18O3

    SMILES
    CCCCCCOC(=O)CC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.35%
    Green 70.31%
    Sweet 57.99%
    Winey 57.05%
    Caramellic 49.05%
    Herbal 48.54%
    Floral 47.49%
    Waxy 46.57%
    Apple 45.54%
    Pineapple 40.65%

     

    Flavor
    Fruity 75.13%
    Green 55.82%
    Sweet 52.85%
    Pineapple 46.12%
    Fruit 43.53%
    Tropical 40.74%
    Apple 37.48%
    Fresh 36.79%
    Banana 34.67%
    Fatty 34.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.17 (weak base)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    242°C

    Flash point

    • 98.96 ˚C est.

  • Synonyms

    • Hexyl acetoacetate
    • 13562-84-0
    • Hexyl 3-oxobutanoate
    • Hexyl 3-ketobutyrate
    • Butanoic acid, 3-oxo-, hexyl ester
    • EINECS 236-953-6
    • AI3-06490
    • DTXSID3065534
    • QNZLAXONNWOLJY-UHFFFAOYSA-
    • RefChem:788287
    • DTXCID3034323
    • 236-953-6
    • InChI=1/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3
    • Acetoacetic Acid Hexyl Ester
    • MFCD00059440
    • n-hexyl acetoacetate
    • acetoacetic acid n-hexyl ester
    • Hexyl3-oxobutanoate
    • Hexyl 3-oxobutanoate #
    • SCHEMBL1334621
    • SCHEMBL9395826
    • 985N7WN627
    • DA-20190
    • SY054963
    • A0913
    • CS-0445427
    • NS00024392
    • D88349
    • 13562-84-0

  • Applications

    Hexyl acetoacetate (CAS 13562-84-0) is used primarily in perfumery and fragrance applications as a fragrance ingredient and a fixative to help extend and stabilize scent, and it is also employed in cosmetics and personal care as a fragrance component. It may be considered for flavor/aroma applications in compatible formulations. In industrial manufacturing, it serves as an intermediate for the synthesis of beta-keto ester derivatives and related specialty chemicals. Usage is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1846.25
    methanol 2529.84
    isopropanol 1454.19
    water 1.26
    ethyl acetate 765.25
    n-propanol 1086.62
    acetone 2615.08
    n-butanol 955.1
    acetonitrile 974.49
    DMF 3000.13
    toluene 200.01
    isobutanol 862.98
    1,4-dioxane 1351.08
    methyl acetate 751.5
    THF 2680.21
    2-butanone 1141.96
    n-pentanol 597.78
    sec-butanol 908.29
    n-hexane 71.8
    ethylene glycol 478.07
    NMP 2131.13
    cyclohexane 86.25
    DMSO 3700.09
    n-butyl acetate 468.2
    n-octanol 213.42
    chloroform 1813.57
    n-propyl acetate 411.42
    acetic acid 2357.76
    dichloromethane 1412.18
    cyclohexanone 1776.53
    propylene glycol 855.51
    isopropyl acetate 502.99
    DMAc 1943.91
    2-ethoxyethanol 817.09
    isopentanol 807.77
    n-heptane 21.45
    ethyl formate 490.29
    1,2-dichloroethane 1027.19
    n-hexanol 522.44
    2-methoxyethanol 1875.31
    isobutyl acetate 293.7
    tetrachloromethane 170.02
    n-pentyl acetate 243.68
    transcutol 2723.48
    n-heptanol 155.35
    ethylbenzene 140.86
    MIBK 535.25
    2-propoxyethanol 887.23
    tert-butanol 1675.02
    MTBE 755.65
    2-butoxyethanol 367.76
    propionic acid 1056.69
    o-xylene 160.69
    formic acid 652.23
    diethyl ether 591.28
    m-xylene 195.5
    p-xylene 193.58
    chlorobenzene 414.73
    dimethyl carbonate 254.78
    n-octane 9.7
    formamide 717.57
    cyclopentanone 1940.67
    2-pentanone 969.14
    anisole 377.42
    cyclopentyl methyl ether 901.03
    gamma-butyrolactone 1923.44
    1-methoxy-2-propanol 1424.45
    pyridine 863.04
    3-pentanone 565.16
    furfural 1322.89
    n-dodecane 10.59
    diethylene glycol 802.99
    diisopropyl ether 158.49
    tert-amyl alcohol 1044.07
    acetylacetone 1110.74
    n-hexadecane 12.39
    acetophenone 390.23
    methyl propionate 623.0
    isopentyl acetate 445.02
    trichloroethylene 1967.89
    n-nonanol 176.02
    cyclohexanol 927.04
    benzyl alcohol 397.85
    2-ethylhexanol 244.81
    isooctanol 137.82
    dipropyl ether 212.91
    1,2-dichlorobenzene 392.03
    ethyl lactate 255.96
    propylene carbonate 888.57
    n-methylformamide 1114.61
    2-pentanol 576.02
    n-pentane 41.52
    1-propoxy-2-propanol 610.05
    1-methoxy-2-propyl acetate 532.76
    2-(2-methoxypropoxy) propanol 522.67
    mesitylene 130.84
    ε-caprolactone 1179.9
    p-cymene 86.74
    epichlorohydrin 1867.91
    1,1,1-trichloroethane 987.46
    2-aminoethanol 840.92
    morpholine-4-carbaldehyde 1528.1
    sulfolane 2488.18
    2,2,4-trimethylpentane 30.11
    2-methyltetrahydrofuran 1508.2
    n-hexyl acetate 479.74
    isooctane 25.28
    2-(2-butoxyethoxy)ethanol 708.59
    sec-butyl acetate 292.66
    tert-butyl acetate 610.91
    decalin 53.17
    glycerin 893.05
    diglyme 1142.39
    acrylic acid 890.15
    isopropyl myristate 159.75
    n-butyric acid 1325.55
    acetyl acetate 519.64
    di(2-ethylhexyl) phthalate 193.15
    ethyl propionate 358.66
    nitromethane 2575.19
    1,2-diethoxyethane 490.5
    benzonitrile 489.03
    trioctyl phosphate 129.36
    1-bromopropane 521.07
    gamma-valerolactone 2027.19
    n-decanol 125.04
    triethyl phosphate 149.79
    4-methyl-2-pentanol 293.92
    propionitrile 615.25
    vinylene carbonate 705.12
    1,1,2-trichlorotrifluoroethane 1446.53
    DMS 390.85
    cumene 110.42
    2-octanol 120.41
    2-hexanone 560.53
    octyl acetate 211.38
    limonene 158.36
    1,2-dimethoxyethane 1337.71
    ethyl orthosilicate 144.86
    tributyl phosphate 185.57
    diacetone alcohol 924.33
    N,N-dimethylaniline 271.0
    acrylonitrile 766.5
    aniline 454.36
    1,3-propanediol 1106.57
    bromobenzene 415.47
    dibromomethane 953.36
    1,1,2,2-tetrachloroethane 1808.19
    2-methyl-cyclohexyl acetate 278.39
    tetrabutyl urea 248.11
    diisobutyl methanol 136.96
    2-phenylethanol 342.58
    styrene 182.91
    dioctyl adipate 282.71
    dimethyl sulfate 543.82
    ethyl butyrate 268.7
    methyl lactate 480.18
    butyl lactate 300.48
    diethyl carbonate 185.7
    propanediol butyl ether 595.14
    triethyl orthoformate 200.35
    p-tert-butyltoluene 90.05
    methyl 4-tert-butylbenzoate 345.53
    morpholine 2008.5
    tert-butylamine 785.15
    n-dodecanol 92.09
    dimethoxymethane 920.61
    ethylene carbonate 599.28
    cyrene 478.5
    2-ethoxyethyl acetate 386.06
    2-ethylhexyl acetate 309.01
    1,2,4-trichlorobenzene 517.8
    4-methylpyridine 878.92
    dibutyl ether 247.29
    2,6-dimethyl-4-heptanol 136.96
    DEF 1007.43
    dimethyl isosorbide 759.29
    tetrachloroethylene 950.64
    eugenol 355.47
    triacetin 501.51
    span 80 477.09
    1,4-butanediol 390.5
    1,1-dichloroethane 1123.83
    2-methyl-1-pentanol 493.58
    methyl formate 710.96
    2-methyl-1-butanol 686.63
    n-decane 18.06
    butyronitrile 739.79
    3,7-dimethyl-1-octanol 246.25
    1-chlorooctane 116.61
    1-chlorotetradecane 43.06
    n-nonane 17.43
    undecane 13.25
    tert-butylcyclohexane 51.94
    cyclooctane 20.46
    cyclopentanol 1143.01
    tetrahydropyran 1483.13
    tert-amyl methyl ether 495.89
    2,5,8-trioxanonane 815.85
    1-hexene 281.71
    2-isopropoxyethanol 535.23
    2,2,2-trifluoroethanol 503.15
    methyl butyrate 546.71

    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