4-Ethylcyclohexanone

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  • Identifiers

    CAS number
    5441-51-0

    Molecular formula
    C8H14O

    SMILES
    CCC1CCC(=O)CC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Mint 69.15%
    Herbal 56.78%
    Woody 52.63%
    Camphoreous 47.89%
    Fresh 45.8%
    Ketonic 44.12%
    Animal 38.44%
    Cooling 35.59%
    Earthy 33.02%
    Musty 32.72%

     

    Flavor
    Minty 52.87%
    Herbal 31.02%
    Fresh 29.16%
    Fruity 28.66%
    Coconut 26.71%
    Fatty 26.6%
    Camphor 25.13%
    Mint 24.54%
    Camphoraceous 24.48%
    Medicinal 23.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    9.32 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    194°C

    Flash point

    • 61.5 ˚C est.

  • Synonyms

    • 4-Ethylcyclohexanone
    • 5441-51-0
    • Cyclohexanone, 4-ethyl-
    • EINECS 226-629-2
    • DTXSID20202807
    • NSC 21120
    • RefChem:522858
    • DTXCID10125298
    • 226-629-2
    • 4-ethylcyclohexan-1-one
    • MFCD00001644
    • NSC-21120
    • NSC21120
    • 4-Ethyl-cyclohexanone
    • 4-Ethyl-1-cyclohexanone
    • 4-Ethylcyclohexanone, 97%
    • 6ERC99KWN8
    • SCHEMBL87369
    • SCHEMBL6591999
    • SCHEMBL27507043
    • OKSDJGWHKXFVME-UHFFFAOYSA-
    • SBB059272
    • AKOS000119710
    • CS-W011153
    • DS-14332
    • DB-009039
    • CS-0226152
    • E0398
    • NS00022347
    • ST51037923
    • EN300-19813
    • N10368
    • F078867
    • Z104475572
    • InChI=1/C8H14O/c1-2-7-3-5-8(9)6-4-7/h7H,2-6H2,1H3
    • 5441-51-0

  • Applications

    4-Ethylcyclohexanone (CAS 5441-51-0) is primarily used as a synthetic intermediate in fragrance chemistry, enabling the preparation of aroma compounds and odorants via further functionalization of the cyclohexanone core. It also serves as a building block in the manufacture of pharmaceutical and agrochemical intermediates, where its cyclohexanone scaffold can be elaborated into more complex molecules. Additionally, it is employed as a starting material for specialty chemicals used in polymers and coatings, including resin and plastic additive syntheses. It may be evaluated as a solvent or reaction medium in organic synthesis in some formulations, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 821.27
    methanol 620.14
    isopropanol 603.28
    water 0.46
    ethyl acetate 2056.49
    n-propanol 595.84
    acetone 2073.17
    n-butanol 624.02
    acetonitrile 1551.94
    DMF 1218.64
    toluene 599.18
    isobutanol 405.61
    1,4-dioxane 2475.65
    methyl acetate 1436.03
    THF 3062.5
    2-butanone 1441.74
    n-pentanol 312.45
    sec-butanol 420.01
    n-hexane 80.35
    ethylene glycol 105.72
    NMP 1314.03
    cyclohexane 211.77
    DMSO 1387.3
    n-butyl acetate 1247.33
    n-octanol 205.27
    chloroform 4007.09
    n-propyl acetate 716.37
    acetic acid 861.23
    dichloromethane 4083.13
    cyclohexanone 2066.17
    propylene glycol 149.35
    isopropyl acetate 1006.03
    DMAc 736.77
    2-ethoxyethanol 455.95
    isopentanol 509.54
    n-heptane 80.45
    ethyl formate 837.11
    1,2-dichloroethane 2328.02
    n-hexanol 506.45
    2-methoxyethanol 846.9
    isobutyl acetate 388.3
    tetrachloromethane 515.04
    n-pentyl acetate 566.29
    transcutol 3643.81
    n-heptanol 198.74
    ethylbenzene 237.99
    MIBK 565.61
    2-propoxyethanol 815.96
    tert-butanol 655.08
    MTBE 752.74
    2-butoxyethanol 445.94
    propionic acid 681.59
    o-xylene 268.55
    formic acid 196.8
    diethyl ether 1345.38
    m-xylene 317.25
    p-xylene 300.02
    chlorobenzene 1172.08
    dimethyl carbonate 359.08
    n-octane 27.73
    formamide 412.62
    cyclopentanone 2645.73
    2-pentanone 1238.01
    anisole 599.2
    cyclopentyl methyl ether 1102.37
    gamma-butyrolactone 2805.46
    1-methoxy-2-propanol 664.37
    pyridine 2008.19
    3-pentanone 874.26
    furfural 1900.4
    n-dodecane 22.18
    diethylene glycol 499.97
    diisopropyl ether 312.87
    tert-amyl alcohol 426.02
    acetylacetone 1561.07
    n-hexadecane 27.13
    acetophenone 479.93
    methyl propionate 1020.01
    isopentyl acetate 895.21
    trichloroethylene 4216.47
    n-nonanol 187.24
    cyclohexanol 591.73
    benzyl alcohol 355.89
    2-ethylhexanol 311.24
    isooctanol 162.41
    dipropyl ether 553.48
    1,2-dichlorobenzene 891.9
    ethyl lactate 199.64
    propylene carbonate 1284.52
    n-methylformamide 724.21
    2-pentanol 385.55
    n-pentane 81.21
    1-propoxy-2-propanol 648.78
    1-methoxy-2-propyl acetate 1014.45
    2-(2-methoxypropoxy) propanol 504.55
    mesitylene 189.99
    ε-caprolactone 1649.75
    p-cymene 176.31
    epichlorohydrin 2745.82
    1,1,1-trichloroethane 2083.37
    2-aminoethanol 244.19
    morpholine-4-carbaldehyde 1396.64
    sulfolane 2154.64
    2,2,4-trimethylpentane 35.96
    2-methyltetrahydrofuran 2096.57
    n-hexyl acetate 772.31
    isooctane 35.49
    2-(2-butoxyethoxy)ethanol 803.64
    sec-butyl acetate 459.55
    tert-butyl acetate 867.71
    decalin 73.88
    glycerin 194.41
    diglyme 1538.09
    acrylic acid 572.84
    isopropyl myristate 266.65
    n-butyric acid 1214.3
    acetyl acetate 1133.56
    di(2-ethylhexyl) phthalate 223.35
    ethyl propionate 650.81
    nitromethane 2008.66
    1,2-diethoxyethane 1386.27
    benzonitrile 832.12
    trioctyl phosphate 158.74
    1-bromopropane 1108.14
    gamma-valerolactone 2459.21
    n-decanol 134.49
    triethyl phosphate 221.28
    4-methyl-2-pentanol 209.07
    propionitrile 956.39
    vinylene carbonate 1065.88
    1,1,2-trichlorotrifluoroethane 1075.51
    DMS 661.53
    cumene 140.36
    2-octanol 138.93
    2-hexanone 640.68
    octyl acetate 330.33
    limonene 281.31
    1,2-dimethoxyethane 1059.98
    ethyl orthosilicate 213.64
    tributyl phosphate 236.2
    diacetone alcohol 647.04
    N,N-dimethylaniline 266.43
    acrylonitrile 1106.27
    aniline 668.46
    1,3-propanediol 435.16
    bromobenzene 1316.72
    dibromomethane 2515.65
    1,1,2,2-tetrachloroethane 2582.87
    2-methyl-cyclohexyl acetate 430.59
    tetrabutyl urea 251.1
    diisobutyl methanol 184.58
    2-phenylethanol 441.69
    styrene 348.58
    dioctyl adipate 397.01
    dimethyl sulfate 482.32
    ethyl butyrate 755.82
    methyl lactate 279.8
    butyl lactate 349.49
    diethyl carbonate 442.07
    propanediol butyl ether 388.95
    triethyl orthoformate 410.57
    p-tert-butyltoluene 169.49
    methyl 4-tert-butylbenzoate 402.23
    morpholine 2324.97
    tert-butylamine 429.93
    n-dodecanol 100.79
    dimethoxymethane 877.65
    ethylene carbonate 937.15
    cyrene 317.92
    2-ethoxyethyl acetate 954.16
    2-ethylhexyl acetate 679.08
    1,2,4-trichlorobenzene 976.42
    4-methylpyridine 1578.49
    dibutyl ether 498.88
    2,6-dimethyl-4-heptanol 184.58
    DEF 1000.43
    dimethyl isosorbide 909.84
    tetrachloroethylene 1623.75
    eugenol 374.05
    triacetin 724.26
    span 80 458.52
    1,4-butanediol 129.44
    1,1-dichloroethane 2202.35
    2-methyl-1-pentanol 264.71
    methyl formate 582.13
    2-methyl-1-butanol 383.78
    n-decane 39.89
    butyronitrile 1036.49
    3,7-dimethyl-1-octanol 245.72
    1-chlorooctane 197.31
    1-chlorotetradecane 72.8
    n-nonane 39.77
    undecane 28.46
    tert-butylcyclohexane 59.52
    cyclooctane 58.6
    cyclopentanol 674.84
    tetrahydropyran 2297.48
    tert-amyl methyl ether 455.2
    2,5,8-trioxanonane 931.5
    1-hexene 293.85
    2-isopropoxyethanol 347.57
    2,2,2-trifluoroethanol 285.13
    methyl butyrate 807.52

    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