3-Methyl-2-pentylcyclohex-2-en-1-one

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  • Identifiers

    CAS number
    61345-63-9

    Molecular formula
    C12H20O

    SMILES
    CCCCCC1=C(CCCC1=O)C

  • Odor profile

    Fragrance
    Fruity 88.99%
    Floral 85.1%
    Jasmin 67.14%
    Woody 63.77%
    Herbal 63.09%
    Sweet 59.45%
    Spicy 59.0%
    Fresh 47.36%
    Rose 35.66%
    Mint 34.94%

     

    Flavor
    Herbal 74.12%
    Woody 57.13%
    Fresh 48.32%
    Spicy 47.86%
    Jasmin 40.63%
    Spice 38.86%
    Celery 38.65%
    Minty 33.94%
    Floral 30.47%
    Herb 27.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    9.48 (weak base)

    Molecular weight
    180.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 100.59 ˚C est.

  • Synonyms

    • 3-methyl-2-pentylcyclohex-2-en-1-one
    • 3-methyl-2-pentyl-2-cyclohexen-1-one
    • 61345-63-9
    • 13679-30-6
    • SCHEMBL20819043
    • DTXSID30501297
    • DB-194151

  • Applications

    3-Methyl-2-pentylcyclohex-2-en-1-one (CAS 61345-63-9) is typically used as an odorant and fragrance ingredient and can serve as an intermediate in the synthesis of other fragrance compounds in the perfumery and personal care industries; it may be formulated into household products such as cleaners, detergents, shampoos, and air fresheners to provide a scent; it can function as a fragrance component in coatings, inks, and other surface finishes to impart aroma; it may also serve as an intermediate for further fragrance chemistry in industrial manufacturing; applicability is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6887.63
    methanol 8015.12
    isopropanol 6398.93
    water 0.32
    ethyl acetate 8788.41
    n-propanol 6529.51
    acetone 11581.82
    n-butanol 6789.73
    acetonitrile 11231.44
    DMF 7798.53
    toluene 4391.34
    isobutanol 5121.2
    1,4-dioxane 9908.39
    methyl acetate 5975.83
    THF 8953.91
    2-butanone 7775.34
    n-pentanol 3331.32
    sec-butanol 4664.41
    n-hexane 1248.33
    ethylene glycol 337.92
    NMP 4249.96
    cyclohexane 2229.16
    DMSO 4404.86
    n-butyl acetate 7295.26
    n-octanol 1109.28
    chloroform 16257.12
    n-propyl acetate 4322.59
    acetic acid 3761.38
    dichloromethane 14037.9
    cyclohexanone 10949.5
    propylene glycol 618.14
    isopropyl acetate 5076.99
    DMAc 3312.01
    2-ethoxyethanol 2866.29
    isopentanol 5809.7
    n-heptane 395.98
    ethyl formate 4070.56
    1,2-dichloroethane 10905.73
    n-hexanol 4472.63
    2-methoxyethanol 5596.85
    isobutyl acetate 2366.32
    tetrachloromethane 2509.68
    n-pentyl acetate 2888.63
    transcutol 11735.42
    n-heptanol 1209.7
    ethylbenzene 1839.04
    MIBK 3500.23
    2-propoxyethanol 5012.49
    tert-butanol 6709.47
    MTBE 8698.38
    2-butoxyethanol 2061.09
    propionic acid 3446.49
    o-xylene 1709.36
    formic acid 738.66
    diethyl ether 11828.8
    m-xylene 2138.29
    p-xylene 2051.25
    chlorobenzene 5673.26
    dimethyl carbonate 1218.67
    n-octane 145.56
    formamide 1489.13
    cyclopentanone 7788.64
    2-pentanone 7383.58
    anisole 2923.71
    cyclopentyl methyl ether 5497.95
    gamma-butyrolactone 7235.18
    1-methoxy-2-propanol 3992.81
    pyridine 10461.33
    3-pentanone 4751.72
    furfural 5361.6
    n-dodecane 82.57
    diethylene glycol 1880.22
    diisopropyl ether 2447.13
    tert-amyl alcohol 4537.97
    acetylacetone 5116.88
    n-hexadecane 105.2
    acetophenone 2057.92
    methyl propionate 4635.72
    isopentyl acetate 5451.14
    trichloroethylene 15748.26
    n-nonanol 932.52
    cyclohexanol 5554.1
    benzyl alcohol 2175.22
    2-ethylhexanol 2248.6
    isooctanol 1030.02
    dipropyl ether 3385.87
    1,2-dichlorobenzene 3858.15
    ethyl lactate 825.63
    propylene carbonate 3559.59
    n-methylformamide 4199.17
    2-pentanol 4224.07
    n-pentane 1056.81
    1-propoxy-2-propanol 3417.54
    1-methoxy-2-propyl acetate 3691.34
    2-(2-methoxypropoxy) propanol 1463.06
    mesitylene 1260.7
    ε-caprolactone 7405.96
    p-cymene 736.31
    epichlorohydrin 9101.04
    1,1,1-trichloroethane 9342.02
    2-aminoethanol 1301.82
    morpholine-4-carbaldehyde 4925.65
    sulfolane 4959.26
    2,2,4-trimethylpentane 306.21
    2-methyltetrahydrofuran 8189.98
    n-hexyl acetate 3329.99
    isooctane 299.41
    2-(2-butoxyethoxy)ethanol 2423.09
    sec-butyl acetate 2744.13
    tert-butyl acetate 4111.73
    decalin 590.77
    glycerin 769.52
    diglyme 4873.24
    acrylic acid 2255.24
    isopropyl myristate 937.81
    n-butyric acid 7065.78
    acetyl acetate 3298.12
    di(2-ethylhexyl) phthalate 664.29
    ethyl propionate 3360.6
    nitromethane 6935.83
    1,2-diethoxyethane 6674.59
    benzonitrile 4478.71
    trioctyl phosphate 490.61
    1-bromopropane 7811.34
    gamma-valerolactone 8466.27
    n-decanol 629.44
    triethyl phosphate 683.48
    4-methyl-2-pentanol 1874.36
    propionitrile 8592.72
    vinylene carbonate 3473.61
    1,1,2-trichlorotrifluoroethane 3771.03
    DMS 1894.03
    cumene 938.56
    2-octanol 898.38
    2-hexanone 4451.18
    octyl acetate 1120.12
    limonene 1359.67
    1,2-dimethoxyethane 6950.91
    ethyl orthosilicate 762.84
    tributyl phosphate 760.13
    diacetone alcohol 2928.93
    N,N-dimethylaniline 1439.52
    acrylonitrile 7672.69
    aniline 4864.33
    1,3-propanediol 2785.01
    bromobenzene 5955.42
    dibromomethane 10315.32
    1,1,2,2-tetrachloroethane 11850.81
    2-methyl-cyclohexyl acetate 1462.77
    tetrabutyl urea 907.03
    diisobutyl methanol 1045.36
    2-phenylethanol 2170.0
    styrene 2833.29
    dioctyl adipate 1033.61
    dimethyl sulfate 1283.93
    ethyl butyrate 3088.32
    methyl lactate 1003.37
    butyl lactate 1458.47
    diethyl carbonate 1544.58
    propanediol butyl ether 1421.46
    triethyl orthoformate 1623.56
    p-tert-butyltoluene 699.35
    methyl 4-tert-butylbenzoate 1251.2
    morpholine 12039.52
    tert-butylamine 4825.52
    n-dodecanol 449.17
    dimethoxymethane 4577.56
    ethylene carbonate 3474.68
    cyrene 868.64
    2-ethoxyethyl acetate 3388.01
    2-ethylhexyl acetate 3803.22
    1,2,4-trichlorobenzene 3875.14
    4-methylpyridine 10722.76
    dibutyl ether 2949.28
    2,6-dimethyl-4-heptanol 1045.36
    DEF 7194.89
    dimethyl isosorbide 2227.24
    tetrachloroethylene 7481.61
    eugenol 1220.97
    triacetin 1682.74
    span 80 1309.56
    1,4-butanediol 745.57
    1,1-dichloroethane 12415.64
    2-methyl-1-pentanol 3009.5
    methyl formate 2672.45
    2-methyl-1-butanol 5026.29
    n-decane 176.04
    butyronitrile 9256.01
    3,7-dimethyl-1-octanol 1283.17
    1-chlorooctane 1024.3
    1-chlorotetradecane 315.1
    n-nonane 180.54
    undecane 113.74
    tert-butylcyclohexane 503.2
    cyclooctane 468.26
    cyclopentanol 3877.92
    tetrahydropyran 13642.06
    tert-amyl methyl ether 4019.05
    2,5,8-trioxanonane 2344.69
    1-hexene 4268.01
    2-isopropoxyethanol 2095.03
    2,2,2-trifluoroethanol 819.3
    methyl butyrate 5032.64

    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