4-Hexylcyclohexanone

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  • Identifiers

    CAS number
    5441-57-6

    Molecular formula
    C12H22O

    SMILES
    CCCCCCC1CCC(=O)CC1

  • Odor profile

    Fragrance
    Floral 72.76%
    Jasmin 60.16%
    Waxy 57.1%
    Fruity 56.91%
    Fatty 56.32%
    Fresh 49.45%
    Coconut 49.19%
    Lactonic 46.44%
    Sweet 45.79%
    Peach 44.31%

     

    Flavor
    Fatty 57.1%
    Fruity 56.88%
    Waxy 52.31%
    Creamy 46.97%
    Fresh 46.82%
    Coconut 45.25%
    Sweet 44.52%
    Peach 43.63%
    Oily 35.21%
    Fat 34.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.62 (weak base)

    Molecular weight
    182.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 101.35 ˚C est.

  • Synonyms

    • 4-hexylcyclohexanone
    • 4-hexylcyclohexan-1-one
    • 5441-57-6
    • NSC21170
    • SCHEMBL6736225
    • DTXSID60281292
    • QQBCXOPRVOCINO-UHFFFAOYSA-N
    • MFCD26030848
    • NSC-21170
    • AKOS021584219
    • AS-58006
    • DA-05035
    • CS-0061493
    • W17270

  • Applications

    4-Hexylcyclohexanone (CAS 5441-57-6) is a cyclic ketone bearing a hexyl substituent at the 4-position, and its primary applications are in fragrance and cosmetics as a fragrance ingredient and perfumery intermediate, contributing specific woody/green notes in formulations. It can also serve as an aroma-chemical building block in fragrance development and may be evaluated as a specialty solvent or processing aid in niche manufacturing, coatings, or cleaning formulations. In industrial manufacturing, it is used as an intermediate for the synthesis of related cyclic ketones and other aroma compounds, and in materials research or polymer chemistry as a building block for advanced materials development. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5383.77
    methanol 3483.09
    isopropanol 5977.42
    water 0.04
    ethyl acetate 9522.05
    n-propanol 4698.29
    acetone 10556.16
    n-butanol 4395.81
    acetonitrile 6987.94
    DMF 4040.83
    toluene 2616.09
    isobutanol 3248.93
    1,4-dioxane 8015.55
    methyl acetate 5318.77
    THF 9018.87
    2-butanone 7721.51
    n-pentanol 2518.84
    sec-butanol 3951.08
    n-hexane 1385.88
    ethylene glycol 208.3
    NMP 1956.73
    cyclohexane 1562.73
    DMSO 4423.82
    n-butyl acetate 6283.28
    n-octanol 873.17
    chloroform 10679.65
    n-propyl acetate 4806.22
    acetic acid 1928.38
    dichloromethane 9389.11
    cyclohexanone 7602.15
    propylene glycol 557.62
    isopropyl acetate 5507.22
    DMAc 2377.09
    2-ethoxyethanol 2651.46
    isopentanol 3900.22
    n-heptane 508.79
    ethyl formate 2951.95
    1,2-dichloroethane 6922.59
    n-hexanol 2850.84
    2-methoxyethanol 4606.87
    isobutyl acetate 2466.08
    tetrachloromethane 1599.1
    n-pentyl acetate 2581.86
    transcutol 11536.83
    n-heptanol 948.72
    ethylbenzene 1218.98
    MIBK 3366.76
    2-propoxyethanol 3985.65
    tert-butanol 6207.9
    MTBE 8257.54
    2-butoxyethanol 1853.27
    propionic acid 2211.06
    o-xylene 1149.96
    formic acid 260.42
    diethyl ether 10479.5
    m-xylene 1432.5
    p-xylene 1362.99
    chlorobenzene 3043.43
    dimethyl carbonate 765.77
    n-octane 161.74
    formamide 568.21
    cyclopentanone 5813.6
    2-pentanone 7589.61
    anisole 2309.71
    cyclopentyl methyl ether 4682.88
    gamma-butyrolactone 5079.98
    1-methoxy-2-propanol 3842.07
    pyridine 6778.52
    3-pentanone 4069.76
    furfural 3470.38
    n-dodecane 88.42
    diethylene glycol 1469.05
    diisopropyl ether 2465.93
    tert-amyl alcohol 3671.18
    acetylacetone 5060.77
    n-hexadecane 109.59
    acetophenone 1667.49
    methyl propionate 3969.74
    isopentyl acetate 4701.78
    trichloroethylene 9578.81
    n-nonanol 763.78
    cyclohexanol 3467.87
    benzyl alcohol 1396.71
    2-ethylhexanol 1788.85
    isooctanol 860.64
    dipropyl ether 4018.98
    1,2-dichlorobenzene 2250.86
    ethyl lactate 875.45
    propylene carbonate 2798.18
    n-methylformamide 1900.2
    2-pentanol 3347.13
    n-pentane 811.48
    1-propoxy-2-propanol 3544.96
    1-methoxy-2-propyl acetate 3878.54
    2-(2-methoxypropoxy) propanol 1463.55
    mesitylene 875.21
    ε-caprolactone 5443.25
    p-cymene 619.72
    epichlorohydrin 6901.11
    1,1,1-trichloroethane 6659.41
    2-aminoethanol 864.77
    morpholine-4-carbaldehyde 3462.28
    sulfolane 3862.14
    2,2,4-trimethylpentane 251.45
    2-methyltetrahydrofuran 7969.17
    n-hexyl acetate 2891.52
    isooctane 259.44
    2-(2-butoxyethoxy)ethanol 2348.69
    sec-butyl acetate 3007.18
    tert-butyl acetate 4449.67
    decalin 458.37
    glycerin 587.98
    diglyme 4788.61
    acrylic acid 1194.95
    isopropyl myristate 914.71
    n-butyric acid 5401.99
    acetyl acetate 3091.15
    di(2-ethylhexyl) phthalate 558.62
    ethyl propionate 3528.55
    nitromethane 4009.15
    1,2-diethoxyethane 6758.35
    benzonitrile 2627.29
    trioctyl phosphate 419.13
    1-bromopropane 5979.27
    gamma-valerolactone 6857.47
    n-decanol 533.88
    triethyl phosphate 761.36
    4-methyl-2-pentanol 1531.78
    propionitrile 5795.36
    vinylene carbonate 2199.73
    1,1,2-trichlorotrifluoroethane 2991.23
    DMS 1574.34
    cumene 681.65
    2-octanol 705.12
    2-hexanone 4315.31
    octyl acetate 973.4
    limonene 1142.14
    1,2-dimethoxyethane 6546.57
    ethyl orthosilicate 833.43
    tributyl phosphate 671.47
    diacetone alcohol 2886.06
    N,N-dimethylaniline 1045.55
    acrylonitrile 4614.83
    aniline 2665.03
    1,3-propanediol 1925.09
    bromobenzene 3427.87
    dibromomethane 7298.09
    1,1,2,2-tetrachloroethane 7441.66
    2-methyl-cyclohexyl acetate 1487.01
    tetrabutyl urea 726.75
    diisobutyl methanol 1003.6
    2-phenylethanol 1516.5
    styrene 1864.22
    dioctyl adipate 1128.19
    dimethyl sulfate 891.64
    ethyl butyrate 3429.35
    methyl lactate 921.45
    butyl lactate 1334.13
    diethyl carbonate 1688.9
    propanediol butyl ether 1252.39
    triethyl orthoformate 1845.58
    p-tert-butyltoluene 626.67
    methyl 4-tert-butylbenzoate 1112.25
    morpholine 9937.31
    tert-butylamine 4260.75
    n-dodecanol 392.94
    dimethoxymethane 3567.11
    ethylene carbonate 2404.3
    cyrene 770.06
    2-ethoxyethyl acetate 3114.01
    2-ethylhexyl acetate 3155.44
    1,2,4-trichlorobenzene 2394.58
    4-methylpyridine 6170.59
    dibutyl ether 3145.69
    2,6-dimethyl-4-heptanol 1003.6
    DEF 5056.28
    dimethyl isosorbide 2070.75
    tetrachloroethylene 4508.59
    eugenol 962.66
    triacetin 1773.55
    span 80 1270.73
    1,4-butanediol 517.41
    1,1-dichloroethane 8608.15
    2-methyl-1-pentanol 2018.94
    methyl formate 1166.68
    2-methyl-1-butanol 3060.0
    n-decane 195.52
    butyronitrile 6463.21
    3,7-dimethyl-1-octanol 1157.45
    1-chlorooctane 879.47
    1-chlorotetradecane 279.6
    n-nonane 206.96
    undecane 123.89
    tert-butylcyclohexane 420.01
    cyclooctane 409.79
    cyclopentanol 2811.24
    tetrahydropyran 11274.28
    tert-amyl methyl ether 3785.19
    2,5,8-trioxanonane 2444.9
    1-hexene 4382.12
    2-isopropoxyethanol 2059.62
    2,2,2-trifluoroethanol 403.96
    methyl butyrate 4907.29

    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