2-(2-Butynyl)cyclohexanone

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  • Identifiers

    CAS number
    54166-48-2

    Molecular formula
    C10H14O

    SMILES
    CC#CCC1CCCCC1=O

  • Odor profile

    Herbal 49.46%
    Floral 47.98%
    Mint 42.61%
    Woody 39.05%
    Fresh 34.97%
    Jasmin 32.76%
    Spicy 32.64%
    Green 29.95%
    Natural 25.89%
    Celery 24.68%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.6 (neutral)

    Molecular weight
    150.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    238°C

    Flash point est.
    92.25 ˚C

  • Synonyms

    • 2-(2-Butynyl)cyclohexanone
    • Cyclohexanone, 2-(2-butynyl)-
    • 2-(2-Butynyl)cyclohexanone #
    • SCHEMBL7620379
    • JNULPQQVLJEQMV-UHFFFAOYSA-N
    • AKOS011594969
    • DB-312496

  • Applications

    2-(2-Butynyl)cyclohexanone (CAS 54166-48-2) is a versatile organic building block used mainly as a fine-chemical intermediate in research and process development, enabling construction of complex ring frameworks from the cyclohexanone–alkyne motif via transformations such as selective hydrogenation to butenyl or butyl derivatives, hydration or hydroboration–oxidation of the internal alkyne to access diketones or adjust saturation, oxidative cleavage for chain editing, radical and halogen additions to the alkyne, and carbonyl-centered derivatization (reduction to alcohols, oxime/hydrazone formation, enolate alkylation and aldol reactions), thereby supporting library synthesis for medicinal, agrochemical, and materials discovery; it is also used as a reference substrate for method development in alkyne catalysis and enolate chemistry; for R&D use only, not for direct therapeutic or food applications.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3019.34
    methanol 3674.0
    isopropanol 2285.19
    water 7.16
    ethyl acetate 2689.16
    n-propanol 2024.44
    acetone 3055.31
    n-butanol 1852.29
    acetonitrile 4880.61
    DMF 2514.51
    toluene 822.42
    isobutanol 1410.33
    1,4-dioxane 3197.83
    methyl acetate 2233.89
    THF 2166.19
    2-butanone 2073.15
    n-pentanol 1032.99
    sec-butanol 1450.09
    n-hexane 152.12
    ethylene glycol 518.85
    NMP 1381.02
    cyclohexane 321.72
    DMSO 2189.54
    n-butyl acetate 1555.97
    n-octanol 531.73
    chloroform 8926.89
    n-propyl acetate 1362.16
    acetic acid 2796.19
    dichloromethane 7070.88
    cyclohexanone 2806.59
    propylene glycol 616.64
    isopropyl acetate 1194.13
    DMAc 1335.55
    2-ethoxyethanol 1140.56
    isopentanol 1370.39
    n-heptane 111.89
    ethyl formate 2013.71
    1,2-dichloroethane 3058.27
    n-hexanol 1014.61
    2-methoxyethanol 2113.43
    isobutyl acetate 664.46
    tetrachloromethane 1088.15
    n-pentyl acetate 788.76
    transcutol 4518.04
    n-heptanol 454.98
    ethylbenzene 432.69
    MIBK 780.16
    2-propoxyethanol 1258.21
    tert-butanol 1807.24
    MTBE 1142.01
    2-butoxyethanol 806.16
    propionic acid 1946.67
    o-xylene 404.82
    formic acid 1104.81
    diethyl ether 1698.93
    m-xylene 442.12
    p-xylene 566.26
    chlorobenzene 1623.3
    dimethyl carbonate 515.71
    n-octane 48.5
    formamide 1819.74
    cyclopentanone 2348.67
    2-pentanone 1671.22
    anisole 951.07
    cyclopentyl methyl ether 1008.58
    gamma-butyrolactone 2797.54
    1-methoxy-2-propanol 1329.69
    pyridine 3395.62
    3-pentanone 1012.7
    furfural 2630.96
    n-dodecane 41.77
    diethylene glycol 939.45
    diisopropyl ether 363.34
    tert-amyl alcohol 1168.78
    acetylacetone 1554.99
    n-hexadecane 48.27
    acetophenone 854.0
    methyl propionate 1408.73
    isopentyl acetate 1087.71
    trichloroethylene 6516.75
    n-nonanol 410.55
    cyclohexanol 1388.41
    benzyl alcohol 862.11
    2-ethylhexanol 546.61
    isooctanol 362.75
    dipropyl ether 641.82
    1,2-dichlorobenzene 1236.07
    ethyl lactate 473.05
    propylene carbonate 1828.65
    n-methylformamide 2150.36
    2-pentanol 1067.24
    n-pentane 157.67
    1-propoxy-2-propanol 947.17
    1-methoxy-2-propyl acetate 956.94
    2-(2-methoxypropoxy) propanol 651.99
    mesitylene 263.43
    ε-caprolactone 2251.26
    p-cymene 229.24
    epichlorohydrin 2826.87
    1,1,1-trichloroethane 3116.3
    2-aminoethanol 1059.19
    morpholine-4-carbaldehyde 1843.31
    sulfolane 1883.14
    2,2,4-trimethylpentane 63.42
    2-methyltetrahydrofuran 1907.03
    n-hexyl acetate 1045.3
    isooctane 59.17
    2-(2-butoxyethoxy)ethanol 1030.66
    sec-butyl acetate 717.13
    tert-butyl acetate 905.65
    decalin 104.65
    glycerin 736.68
    diglyme 2004.65
    acrylic acid 1628.42
    isopropyl myristate 319.37
    n-butyric acid 3020.68
    acetyl acetate 1444.3
    di(2-ethylhexyl) phthalate 283.47
    ethyl propionate 989.03
    nitromethane 4649.09
    1,2-diethoxyethane 1378.92
    benzonitrile 1823.73
    trioctyl phosphate 213.69
    1-bromopropane 1800.72
    gamma-valerolactone 3037.62
    n-decanol 278.52
    triethyl phosphate 302.73
    4-methyl-2-pentanol 504.86
    propionitrile 2719.5
    vinylene carbonate 1979.63
    1,1,2-trichlorotrifluoroethane 1981.54
    DMS 723.62
    cumene 254.1
    2-octanol 339.89
    2-hexanone 1094.93
    octyl acetate 410.63
    limonene 337.13
    1,2-dimethoxyethane 1960.1
    ethyl orthosilicate 293.49
    tributyl phosphate 293.68
    diacetone alcohol 872.63
    N,N-dimethylaniline 460.6
    acrylonitrile 3387.69
    aniline 1196.45
    1,3-propanediol 1580.16
    bromobenzene 1706.09
    dibromomethane 4405.89
    1,1,2,2-tetrachloroethane 4330.03
    2-methyl-cyclohexyl acetate 510.67
    tetrabutyl urea 331.22
    diisobutyl methanol 310.99
    2-phenylethanol 697.16
    styrene 697.73
    dioctyl adipate 454.47
    dimethyl sulfate 592.51
    ethyl butyrate 1002.59
    methyl lactate 541.02
    butyl lactate 557.72
    diethyl carbonate 632.19
    propanediol butyl ether 789.63
    triethyl orthoformate 541.92
    p-tert-butyltoluene 211.16
    methyl 4-tert-butylbenzoate 562.85
    morpholine 3187.34
    tert-butylamine 1150.36
    n-dodecanol 198.78
    dimethoxymethane 1154.49
    ethylene carbonate 1620.83
    cyrene 490.19
    2-ethoxyethyl acetate 1054.98
    2-ethylhexyl acetate 751.6
    1,2,4-trichlorobenzene 1261.1
    4-methylpyridine 2736.59
    dibutyl ether 709.96
    2,6-dimethyl-4-heptanol 310.99
    DEF 1622.05
    dimethyl isosorbide 863.05
    tetrachloroethylene 2927.58
    eugenol 593.56
    triacetin 890.37
    span 80 616.68
    1,4-butanediol 515.73
    1,1-dichloroethane 3850.0
    2-methyl-1-pentanol 762.23
    methyl formate 1518.39
    2-methyl-1-butanol 1163.02
    n-decane 77.59
    butyronitrile 2809.27
    3,7-dimethyl-1-octanol 452.29
    1-chlorooctane 345.02
    1-chlorotetradecane 117.08
    n-nonane 77.43
    undecane 54.61
    tert-butylcyclohexane 95.64
    cyclooctane 74.8
    cyclopentanol 1241.79
    tetrahydropyran 2689.23
    tert-amyl methyl ether 626.73
    2,5,8-trioxanonane 1130.77
    1-hexene 643.78
    2-isopropoxyethanol 726.47
    2,2,2-trifluoroethanol 822.09
    methyl butyrate 1553.03

    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

Botanical

Name CAS Botanical Proportion
Artemisia monosperma Artemisia monosperma Del., fam. Asteraceae (Compositae) 0.1%