Octyl acetoacetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    16436-00-3

    Molecular formula
    C12H22O3

    SMILES
    CCCCCCCCOC(=O)CC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 84.65%
    Floral 62.11%
    Waxy 56.5%
    Winey 53.26%
    Fatty 48.79%
    Oily 47.33%
    Sweet 45.56%
    Green 44.93%
    Herbal 42.76%
    Caramellic 36.75%

     

    Flavor
    Fruity 67.87%
    Green 60.61%
    Waxy 49.4%
    Sweet 48.16%
    Fruit 40.87%
    Tropical 40.34%
    Herbal 37.64%
    Fresh 37.58%
    Fatty 36.14%
    Pineapple 34.37%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.86 (neutral)

    Molecular weight
    214.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 117.73 ˚C est.

  • Synonyms

    • octyl 3-oxobutanoate
    • 16436-00-3
    • Octyl acetoacetate
    • Acetoacetic Acid n-Octyl Ester
    • n-Octyl Acetoacetate
    • Butanoic acid, 3-oxo-, octyl ester
    • PL4K8GV3K4
    • EINECS 240-491-0
    • N-OCTYL ACETYLACETATE
    • 1-OCTYL 3-OXOBUTANOATE
    • ACETOACETICACIDN-OCTYLESTER
    • DTXSID10167754
    • Acetessigsaureoctylester
    • UNII-PL4K8GV3K4
    • SCHEMBL1682642
    • DTXCID6090245
    • Octyl 3-oxobutanoate, AldrichCPR
    • MFCD00059448
    • AKOS005267097
    • A0915
    • CS-0333926
    • NS00025377
    • D88350
    • 240-491-0

  • Applications

    Octyl acetoacetate (CAS 16436-00-3) is primarily used as an organic synthesis intermediate for beta-dicarbonyl compounds, serving as a precursor in the preparation of specialty polymers and resins, a solvent or co-solvent in industrial formulations, and a fragrance ingredient in perfumery where it can function as a fixative or aroma contributor; it is also evaluated for use in cosmetics and personal care formulations, as well as in coatings, inks, and cleaning product formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1821.63
    methanol 2282.47
    isopropanol 1624.52
    water 0.21
    ethyl acetate 1076.77
    n-propanol 1259.32
    acetone 2994.25
    n-butanol 1082.4
    acetonitrile 1173.31
    DMF 2664.11
    toluene 353.03
    isobutanol 1024.65
    1,4-dioxane 1566.18
    methyl acetate 910.36
    THF 3248.37
    2-butanone 1536.71
    n-pentanol 754.15
    sec-butanol 1098.65
    n-hexane 144.66
    ethylene glycol 258.78
    NMP 2066.18
    cyclohexane 200.42
    DMSO 3843.09
    n-butyl acetate 679.61
    n-octanol 235.41
    chloroform 2543.31
    n-propyl acetate 687.56
    acetic acid 1516.32
    dichloromethane 2108.22
    cyclohexanone 2525.65
    propylene glycol 577.11
    isopropyl acetate 723.75
    DMAc 1822.36
    2-ethoxyethanol 888.84
    isopentanol 989.48
    n-heptane 39.48
    ethyl formate 602.86
    1,2-dichloroethane 1563.85
    n-hexanol 604.63
    2-methoxyethanol 1707.19
    isobutyl acetate 469.22
    tetrachloromethane 279.21
    n-pentyl acetate 383.35
    transcutol 2858.68
    n-heptanol 192.38
    ethylbenzene 227.71
    MIBK 776.12
    2-propoxyethanol 927.88
    tert-butanol 1824.89
    MTBE 1086.73
    2-butoxyethanol 439.75
    propionic acid 990.09
    o-xylene 251.7
    formic acid 349.59
    diethyl ether 964.47
    m-xylene 295.41
    p-xylene 312.02
    chlorobenzene 606.89
    dimethyl carbonate 254.41
    n-octane 16.06
    formamide 505.68
    cyclopentanone 2458.78
    2-pentanone 1312.42
    anisole 488.45
    cyclopentyl methyl ether 1290.93
    gamma-butyrolactone 2233.82
    1-methoxy-2-propanol 1435.64
    pyridine 1239.17
    3-pentanone 788.23
    furfural 1425.93
    n-dodecane 13.95
    diethylene glycol 675.85
    diisopropyl ether 252.56
    tert-amyl alcohol 1199.42
    acetylacetone 1273.7
    n-hexadecane 16.72
    acetophenone 497.1
    methyl propionate 782.16
    isopentyl acetate 638.15
    trichloroethylene 2586.13
    n-nonanol 202.08
    cyclohexanol 1220.05
    benzyl alcohol 465.82
    2-ethylhexanol 329.07
    isooctanol 180.73
    dipropyl ether 351.4
    1,2-dichlorobenzene 556.8
    ethyl lactate 302.21
    propylene carbonate 1034.76
    n-methylformamide 994.89
    2-pentanol 717.99
    n-pentane 76.03
    1-propoxy-2-propanol 699.85
    1-methoxy-2-propyl acetate 650.22
    2-(2-methoxypropoxy) propanol 546.89
    mesitylene 196.45
    ε-caprolactone 1546.42
    p-cymene 123.74
    epichlorohydrin 2316.84
    1,1,1-trichloroethane 1505.65
    2-aminoethanol 650.15
    morpholine-4-carbaldehyde 1489.46
    sulfolane 2833.46
    2,2,4-trimethylpentane 45.95
    2-methyltetrahydrofuran 2063.45
    n-hexyl acetate 621.57
    isooctane 35.25
    2-(2-butoxyethoxy)ethanol 747.58
    sec-butyl acetate 469.18
    tert-butyl acetate 825.45
    decalin 90.78
    glycerin 597.15
    diglyme 1308.55
    acrylic acid 687.53
    isopropyl myristate 207.97
    n-butyric acid 1475.98
    acetyl acetate 575.81
    di(2-ethylhexyl) phthalate 216.66
    ethyl propionate 561.59
    nitromethane 2152.75
    1,2-diethoxyethane 673.31
    benzonitrile 613.02
    trioctyl phosphate 147.96
    1-bromopropane 877.0
    gamma-valerolactone 2565.41
    n-decanol 140.29
    triethyl phosphate 203.75
    4-methyl-2-pentanol 365.75
    propionitrile 835.5
    vinylene carbonate 821.61
    1,1,2-trichlorotrifluoroethane 1507.92
    DMS 453.29
    cumene 162.63
    2-octanol 153.78
    2-hexanone 900.03
    octyl acetate 261.35
    limonene 235.66
    1,2-dimethoxyethane 1627.53
    ethyl orthosilicate 195.78
    tributyl phosphate 214.16
    diacetone alcohol 1021.71
    N,N-dimethylaniline 338.37
    acrylonitrile 913.63
    aniline 611.73
    1,3-propanediol 927.29
    bromobenzene 643.29
    dibromomethane 1479.3
    1,1,2,2-tetrachloroethane 2474.8
    2-methyl-cyclohexyl acetate 394.84
    tetrabutyl urea 286.33
    diisobutyl methanol 181.76
    2-phenylethanol 402.16
    styrene 294.13
    dioctyl adipate 355.68
    dimethyl sulfate 538.85
    ethyl butyrate 415.66
    methyl lactate 444.12
    butyl lactate 384.12
    diethyl carbonate 267.9
    propanediol butyl ether 586.28
    triethyl orthoformate 291.95
    p-tert-butyltoluene 124.76
    methyl 4-tert-butylbenzoate 415.87
    morpholine 2403.21
    tert-butylamine 936.17
    n-dodecanol 103.79
    dimethoxymethane 981.36
    ethylene carbonate 712.54
    cyrene 515.06
    2-ethoxyethyl acetate 521.24
    2-ethylhexyl acetate 461.62
    1,2,4-trichlorobenzene 690.45
    4-methylpyridine 1194.68
    dibutyl ether 374.62
    2,6-dimethyl-4-heptanol 181.76
    DEF 1277.85
    dimethyl isosorbide 856.59
    tetrachloroethylene 1338.8
    eugenol 401.84
    triacetin 597.38
    span 80 512.6
    1,4-butanediol 354.91
    1,1-dichloroethane 1727.41
    2-methyl-1-pentanol 614.63
    methyl formate 642.7
    2-methyl-1-butanol 830.58
    n-decane 26.18
    butyronitrile 995.21
    3,7-dimethyl-1-octanol 281.01
    1-chlorooctane 167.36
    1-chlorotetradecane 58.2
    n-nonane 26.38
    undecane 18.11
    tert-butylcyclohexane 78.61
    cyclooctane 41.27
    cyclopentanol 1435.74
    tetrahydropyran 2216.98
    tert-amyl methyl ether 708.16
    2,5,8-trioxanonane 870.39
    1-hexene 531.04
    2-isopropoxyethanol 637.56
    2,2,2-trifluoroethanol 365.07
    methyl butyrate 859.32

    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