2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)-

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  • Identifiers

    CAS number
    5113-66-6

    Molecular formula
    C10H16O

    SMILES
    CC1CC=C(C(=O)C1)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Mint 75.06%
    Herbal 74.16%
    Camphoreous 55.3%
    Sweet 48.2%
    Cooling 48.01%
    Woody 46.45%
    Spicy 43.76%
    Fresh 42.42%
    Green 40.42%
    Phenolic 33.95%

     

    Flavor
    Herbal 53.6%
    Minty 52.94%
    Spice 37.12%
    Mint 34.8%
    Spicy 33.83%
    Fresh 32.47%
    Sweet 29.15%
    Woody 27.32%
    Peppermint 26.88%
    Herb 26.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.95 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point

    • 84.83 ˚C est.

  • Synonyms

    • 2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)-
    • 5-methyl-2-propan-2-ylcyclohex-2-en-1-one
    • RefChem:470866
    • p-Menth-4-en-3-one
    • 5113-66-6
    • 5-methyl-2-(propan-2-yl)cyclohex-2-en-1-one
    • 5-Methyl-2-(1-methylethyl)-2-cyclohexen-1-one
    • SCHEMBL6360973
    • DTXSID00863490
    • DB-242441
    • 2-Isopropyl-5-methyl-2-cyclohexen-1-one #
    • 5113-66-6

  • Applications

    2-Cyclohexen-1-one, 5-methyl-2-(1-methylethyl)- (CAS 5113-66-6) is used as a fragrance ingredient and aroma precursor in the fragrance and flavor industries; it also serves as a cosmetic ingredient or cosmetic intermediate in personal care products; in industrial chemical synthesis it is employed as a synthetic intermediate for specialty chemicals; in polymer chemistry it can act as a reactive dienophile in Diels–Alder type reactions to access polymeric materials; and it is often evaluated as a synthetic intermediate in pharmaceutical development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 929.77
    methanol 964.24
    isopropanol 864.92
    water 1.24
    ethyl acetate 552.65
    n-propanol 734.0
    acetone 857.2
    n-butanol 747.34
    acetonitrile 1464.51
    DMF 734.41
    toluene 544.67
    isobutanol 576.54
    1,4-dioxane 1382.99
    methyl acetate 560.51
    THF 1836.98
    2-butanone 680.46
    n-pentanol 469.36
    sec-butanol 644.26
    n-hexane 297.34
    ethylene glycol 77.24
    NMP 812.31
    cyclohexane 522.53
    DMSO 446.75
    n-butyl acetate 664.99
    n-octanol 410.99
    chloroform 3065.41
    n-propyl acetate 379.14
    acetic acid 597.78
    dichloromethane 2232.11
    cyclohexanone 1320.44
    propylene glycol 131.68
    isopropyl acetate 330.98
    DMAc 392.26
    2-ethoxyethanol 295.49
    isopentanol 562.89
    n-heptane 234.12
    ethyl formate 492.6
    1,2-dichloroethane 1004.37
    n-hexanol 813.75
    2-methoxyethanol 563.09
    isobutyl acetate 254.84
    tetrachloromethane 513.99
    n-pentyl acetate 389.88
    transcutol 1028.96
    n-heptanol 337.21
    ethylbenzene 296.44
    MIBK 364.89
    2-propoxyethanol 639.32
    tert-butanol 707.17
    MTBE 570.66
    2-butoxyethanol 353.37
    propionic acid 460.04
    o-xylene 294.76
    formic acid 134.28
    diethyl ether 804.25
    m-xylene 369.43
    p-xylene 366.91
    chlorobenzene 775.48
    dimethyl carbonate 147.88
    n-octane 91.87
    formamide 195.95
    cyclopentanone 1198.4
    2-pentanone 590.87
    anisole 385.06
    cyclopentyl methyl ether 761.99
    gamma-butyrolactone 1241.87
    1-methoxy-2-propanol 427.22
    pyridine 1140.92
    3-pentanone 402.92
    furfural 826.55
    n-dodecane 70.85
    diethylene glycol 323.52
    diisopropyl ether 234.45
    tert-amyl alcohol 505.73
    acetylacetone 430.14
    n-hexadecane 82.53
    acetophenone 332.17
    methyl propionate 365.66
    isopentyl acetate 548.88
    trichloroethylene 1938.3
    n-nonanol 321.0
    cyclohexanol 805.32
    benzyl alcohol 336.36
    2-ethylhexanol 426.01
    isooctanol 267.21
    dipropyl ether 443.79
    1,2-dichlorobenzene 609.0
    ethyl lactate 157.0
    propylene carbonate 708.21
    n-methylformamide 437.18
    2-pentanol 524.15
    n-pentane 273.66
    1-propoxy-2-propanol 476.99
    1-methoxy-2-propyl acetate 393.53
    2-(2-methoxypropoxy) propanol 315.97
    mesitylene 254.82
    ε-caprolactone 880.97
    p-cymene 234.09
    epichlorohydrin 1177.65
    1,1,1-trichloroethane 1227.97
    2-aminoethanol 214.32
    morpholine-4-carbaldehyde 695.61
    sulfolane 957.96
    2,2,4-trimethylpentane 88.96
    2-methyltetrahydrofuran 1335.07
    n-hexyl acetate 611.39
    isooctane 86.68
    2-(2-butoxyethoxy)ethanol 449.53
    sec-butyl acetate 232.81
    tert-butyl acetate 335.84
    decalin 166.55
    glycerin 145.47
    diglyme 675.42
    acrylic acid 382.16
    isopropyl myristate 237.25
    n-butyric acid 749.62
    acetyl acetate 314.09
    di(2-ethylhexyl) phthalate 192.49
    ethyl propionate 292.06
    nitromethane 786.42
    1,2-diethoxyethane 498.44
    benzonitrile 711.3
    trioctyl phosphate 161.3
    1-bromopropane 881.24
    gamma-valerolactone 1146.45
    n-decanol 232.59
    triethyl phosphate 170.99
    4-methyl-2-pentanol 254.66
    propionitrile 945.6
    vinylene carbonate 672.28
    1,1,2-trichlorotrifluoroethane 563.92
    DMS 305.29
    cumene 210.55
    2-octanol 284.17
    2-hexanone 456.72
    octyl acetate 301.46
    limonene 346.22
    1,2-dimethoxyethane 659.59
    ethyl orthosilicate 172.33
    tributyl phosphate 186.07
    diacetone alcohol 341.25
    N,N-dimethylaniline 251.9
    acrylonitrile 890.74
    aniline 518.48
    1,3-propanediol 358.22
    bromobenzene 851.48
    dibromomethane 1692.15
    1,1,2,2-tetrachloroethane 1376.5
    2-methyl-cyclohexyl acetate 316.6
    tetrabutyl urea 235.03
    diisobutyl methanol 229.66
    2-phenylethanol 411.53
    styrene 362.07
    dioctyl adipate 288.94
    dimethyl sulfate 206.12
    ethyl butyrate 375.42
    methyl lactate 158.05
    butyl lactate 273.8
    diethyl carbonate 258.16
    propanediol butyl ether 350.84
    triethyl orthoformate 259.89
    p-tert-butyltoluene 225.17
    methyl 4-tert-butylbenzoate 328.05
    morpholine 1395.5
    tert-butylamine 572.98
    n-dodecanol 178.83
    dimethoxymethane 453.29
    ethylene carbonate 557.12
    cyrene 262.36
    2-ethoxyethyl acetate 377.49
    2-ethylhexyl acetate 441.96
    1,2,4-trichlorobenzene 640.17
    4-methylpyridine 1087.7
    dibutyl ether 428.37
    2,6-dimethyl-4-heptanol 229.66
    DEF 477.66
    dimethyl isosorbide 514.12
    tetrachloroethylene 889.5
    eugenol 286.29
    triacetin 363.95
    span 80 340.63
    1,4-butanediol 143.0
    1,1-dichloroethane 1389.31
    2-methyl-1-pentanol 387.39
    methyl formate 359.93
    2-methyl-1-butanol 536.33
    n-decane 123.08
    butyronitrile 1145.95
    3,7-dimethyl-1-octanol 323.14
    1-chlorooctane 352.3
    1-chlorotetradecane 137.51
    n-nonane 130.89
    undecane 91.45
    tert-butylcyclohexane 138.63
    cyclooctane 162.75
    cyclopentanol 807.63
    tetrahydropyran 1665.99
    tert-amyl methyl ether 370.65
    2,5,8-trioxanonane 456.57
    1-hexene 611.46
    2-isopropoxyethanol 227.9
    2,2,2-trifluoroethanol 178.3
    methyl butyrate 422.08

    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