Ethyl 2-acetylhexanoate

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  • Identifiers

    CAS number
    1540-29-0

    Molecular formula
    C10H18O3

    SMILES
    CCCCC(C(=O)C)C(=O)OCC

  • Odor profile

    Fruity 95.51%
    Green 77.43%
    Herbal 69.79%
    Floral 67.99%
    Winey 56.79%
    Apple 53.14%
    Sweet 41.02%
    Jasmin 39.45%
    Waxy 39.05%
    Woody 34.24%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    221°C

    Flash point est.
    91.52 ˚C

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Ethyl 2-acetylhexanoate
    • 1540-29-0
    • Ethyl 2-butylacetoacetate
    • Ethyl 2-n-butylacetoacetate
    • Hexanoic acid, 2-acetyl-, ethyl ester
    • 2-Acetylhexanoic Acid Ethyl Ester
    • Ethyl .alpha.-butylacetoacetate
    • CKN84UW7SK
    • EINECS 216-271-5
    • MFCD00026888
    • NSC-11771
    • NSC-25322
    • AI3-02543
    • FEMA NO. 4452
    • 3-CARBETHOXY-2-HEPTANONE
    • DTXSID20862687
    • ETHYL 2-BUTYLACETYLACETATE
    • ETHYL 2-BUTYL-3-OXOBUTANOATE
    • NSC 11771
    • NSC 25322
    • NSC 404202
    • (+/-)-ETHYL 2-ACETYLHEXANOATE
    • ETHYL 2-ACETYLHEXANOATE, (+/-)-
    • CAPROIC ACID, .ALPHA.-ACETYL-, ETHYL ESTER
    • ethyl 2-acetyl hexanoate
    • UNII-CKN84UW7SK
    • 2-acetyl-hexanoic acid ethyl ester
    • ethyl butyl acetoacetate
    • ethyl-2-n-butylacetoacetate
    • Ethyl alpha-butylacetoacetate
    • SCHEMBL650590
    • DTXCID60811417
    • ALBB-021832
    • NSC11771
    • NSC25322
    • 2-Butylacetoacetic Acid Ethyl Ester
    • NSC404202
    • 2-n-Butylacetoacetic acid ethyl ester
    • AKOS009156384
    • NSC-404202
    • ethyl 2-N-butylacetoacetate, AldrichCPR
    • AS-16161
    • SY036832
    • DB-043209
    • B0702
    • CS-0152388
    • NS00047597
    • EN300-49173
    • D70262
    • CAPROIC ACID, ALPHA-ACETYL-, ETHYL ESTER
    • Q27275506
    • InChI=1/C10H18O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h9H,4-7H2,1-3H
    • 216-271-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2500.99
    methanol 3311.84
    isopropanol 2348.1
    water 2.75
    ethyl acetate 1059.09
    n-propanol 1973.78
    acetone 2193.57
    n-butanol 1748.85
    acetonitrile 1568.83
    DMF 2950.41
    toluene 610.26
    isobutanol 1583.17
    1,4-dioxane 2525.05
    methyl acetate 1094.15
    THF 3218.56
    2-butanone 1349.82
    n-pentanol 1083.06
    sec-butanol 1883.11
    n-hexane 142.09
    ethylene glycol 541.83
    NMP 2639.45
    cyclohexane 441.39
    DMSO 2487.41
    n-butyl acetate 762.31
    n-octanol 435.09
    chloroform 4394.84
    n-propyl acetate 546.44
    acetic acid 2593.79
    dichloromethane 3420.54
    cyclohexanone 2800.15
    propylene glycol 887.79
    isopropyl acetate 641.47
    DMAc 1852.08
    2-ethoxyethanol 950.03
    isopentanol 1305.12
    n-heptane 67.87
    ethyl formate 994.9
    1,2-dichloroethane 1941.01
    n-hexanol 1001.97
    2-methoxyethanol 2035.27
    isobutyl acetate 381.76
    tetrachloromethane 496.72
    n-pentyl acetate 506.79
    transcutol 1746.05
    n-heptanol 348.23
    ethylbenzene 343.09
    MIBK 615.01
    2-propoxyethanol 1208.7
    tert-butanol 2325.01
    MTBE 1097.3
    2-butoxyethanol 535.67
    propionic acid 1484.33
    o-xylene 410.08
    formic acid 672.58
    diethyl ether 920.33
    m-xylene 404.25
    p-xylene 495.59
    chlorobenzene 1142.76
    dimethyl carbonate 367.26
    n-octane 34.83
    formamide 818.57
    cyclopentanone 2556.69
    2-pentanone 1055.38
    anisole 622.35
    cyclopentyl methyl ether 1265.93
    gamma-butyrolactone 2874.63
    1-methoxy-2-propanol 1442.14
    pyridine 2025.51
    3-pentanone 716.68
    furfural 2089.87
    n-dodecane 33.49
    diethylene glycol 914.68
    diisopropyl ether 249.8
    tert-amyl alcohol 1706.81
    acetylacetone 1113.56
    n-hexadecane 38.92
    acetophenone 619.62
    methyl propionate 820.62
    isopentyl acetate 664.64
    trichloroethylene 3747.18
    n-nonanol 345.54
    cyclohexanol 2183.95
    benzyl alcohol 701.35
    2-ethylhexanol 455.82
    isooctanol 276.84
    dipropyl ether 370.67
    1,2-dichlorobenzene 904.85
    ethyl lactate 334.08
    propylene carbonate 1526.05
    n-methylformamide 1466.03
    2-pentanol 1073.5
    n-pentane 146.91
    1-propoxy-2-propanol 821.78
    1-methoxy-2-propyl acetate 640.82
    2-(2-methoxypropoxy) propanol 528.52
    mesitylene 263.11
    ε-caprolactone 1954.04
    p-cymene 202.85
    epichlorohydrin 2633.34
    1,1,1-trichloroethane 2045.27
    2-aminoethanol 1068.37
    morpholine-4-carbaldehyde 1928.61
    sulfolane 3078.01
    2,2,4-trimethylpentane 74.35
    2-methyltetrahydrofuran 2202.72
    n-hexyl acetate 772.65
    isooctane 57.7
    2-(2-butoxyethoxy)ethanol 707.25
    sec-butyl acetate 374.28
    tert-butyl acetate 691.81
    decalin 137.45
    glycerin 871.13
    diglyme 1180.11
    acrylic acid 1180.42
    isopropyl myristate 258.27
    n-butyric acid 2013.57
    acetyl acetate 723.2
    di(2-ethylhexyl) phthalate 287.12
    ethyl propionate 472.1
    nitromethane 2640.27
    1,2-diethoxyethane 606.83
    benzonitrile 1018.78
    trioctyl phosphate 218.05
    1-bromopropane 1163.8
    gamma-valerolactone 2778.55
    n-decanol 238.63
    triethyl phosphate 246.44
    4-methyl-2-pentanol 459.66
    propionitrile 1269.72
    vinylene carbonate 1384.1
    1,1,2-trichlorotrifluoroethane 1731.08
    DMS 529.49
    cumene 227.04
    2-octanol 291.97
    2-hexanone 684.25
    octyl acetate 355.11
    limonene 356.02
    1,2-dimethoxyethane 1555.61
    ethyl orthosilicate 227.14
    tributyl phosphate 261.07
    diacetone alcohol 867.31
    N,N-dimethylaniline 429.81
    acrylonitrile 1457.69
    aniline 932.67
    1,3-propanediol 1433.06
    bromobenzene 1210.71
    dibromomethane 2357.09
    1,1,2,2-tetrachloroethane 3169.58
    2-methyl-cyclohexyl acetate 437.11
    tetrabutyl urea 352.9
    diisobutyl methanol 243.86
    2-phenylethanol 645.81
    styrene 440.16
    dioctyl adipate 400.14
    dimethyl sulfate 629.01
    ethyl butyrate 464.12
    methyl lactate 512.9
    butyl lactate 427.82
    diethyl carbonate 341.27
    propanediol butyl ether 653.22
    triethyl orthoformate 322.47
    p-tert-butyltoluene 194.61
    methyl 4-tert-butylbenzoate 520.21
    morpholine 2958.17
    tert-butylamine 1236.68
    n-dodecanol 176.07
    dimethoxymethane 1136.17
    ethylene carbonate 1241.55
    cyrene 592.01
    2-ethoxyethyl acetate 544.94
    2-ethylhexyl acetate 475.0
    1,2,4-trichlorobenzene 1072.99
    4-methylpyridine 1951.53
    dibutyl ether 379.47
    2,6-dimethyl-4-heptanol 243.86
    DEF 1256.86
    dimethyl isosorbide 900.79
    tetrachloroethylene 1924.64
    eugenol 509.61
    triacetin 570.9
    span 80 591.0
    1,4-butanediol 584.5
    1,1-dichloroethane 2290.45
    2-methyl-1-pentanol 872.85
    methyl formate 1107.24
    2-methyl-1-butanol 1322.98
    n-decane 56.75
    butyronitrile 1542.87
    3,7-dimethyl-1-octanol 386.42
    1-chlorooctane 265.98
    1-chlorotetradecane 101.13
    n-nonane 56.27
    undecane 42.16
    tert-butylcyclohexane 111.18
    cyclooctane 81.51
    cyclopentanol 2143.39
    tetrahydropyran 2674.49
    tert-amyl methyl ether 728.65
    2,5,8-trioxanonane 809.23
    1-hexene 511.77
    2-isopropoxyethanol 616.34
    2,2,2-trifluoroethanol 582.04
    methyl butyrate 789.95

    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