4-(1-Methylcyclohex-3-en-1-yl)but-3-en-2-one

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  • Identifiers

    CAS number
    61806-66-4

    Molecular formula
    C11H16O

    SMILES
    CC(=O)C=CC1(CCC=CC1)C

  • Odor profile

    Fragrance
    Floral 78.63%
    Fruity 76.71%
    Sweet 61.01%
    Woody 57.96%
    Green 51.91%
    Berry 45.05%
    Violet 42.61%
    Powdery 40.86%
    Tropical 40.03%
    Orris 38.45%

     

    Flavor
    Sweet 51.53%
    Floral 50.24%
    Fruity 46.71%
    Woody 45.19%
    Spicy 36.48%
    Spice 32.51%
    Mint 30.7%
    Herbal 29.68%
    Violet 29.52%
    Minty 27.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.15 (weak base)

    Molecular weight
    164.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    227°C

    Flash point

    • 102.4 ˚C est.

  • Synonyms

    • 4-(1-Methylcyclohex-3-en-1-yl)but-3-en-2-one
    • 61806-66-4
    • DTXSID40813792

  • Applications

    4-(1-Methylcyclohex-3-en-1-yl)but-3-en-2-one (CAS 61806-66-4) is typically encountered as a fragrance-related intermediate and odorant, contributing woody-green notes in perfumery; it may be used as a fragrance ingredient in cosmetics and personal care products and in household cleaning formulations; it is often evaluated as a synthetic intermediate for the preparation of other aroma compounds and specialty chemicals in industrial manufacturing; due to its enone functionality it can act as a reactive building block in polymer or materials chemistry under controlled conditions; and it may be considered for inclusion in coatings or inks where a specific odor profile is desired, subject to regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 482.05
    methanol 347.52
    isopropanol 517.76
    water 1.0
    ethyl acetate 488.75
    n-propanol 469.31
    acetone 472.93
    n-butanol 419.23
    acetonitrile 336.65
    DMF 596.98
    toluene 245.07
    isobutanol 345.37
    1,4-dioxane 602.55
    methyl acetate 517.15
    THF 620.06
    2-butanone 580.48
    n-pentanol 249.17
    sec-butanol 414.84
    n-hexane 47.42
    ethylene glycol 141.36
    NMP 279.2
    cyclohexane 60.11
    DMSO 383.54
    n-butyl acetate 273.84
    n-octanol 167.53
    chloroform 807.04
    n-propyl acetate 195.7
    acetic acid 161.98
    dichloromethane 543.09
    cyclohexanone 441.61
    propylene glycol 312.09
    isopropyl acetate 252.2
    DMAc 484.92
    2-ethoxyethanol 285.66
    isopentanol 327.6
    n-heptane 35.56
    ethyl formate 205.15
    1,2-dichloroethane 351.22
    n-hexanol 414.0
    2-methoxyethanol 504.32
    isobutyl acetate 147.69
    tetrachloromethane 104.63
    n-pentyl acetate 142.1
    transcutol 998.4
    n-heptanol 157.96
    ethylbenzene 145.29
    MIBK 230.8
    2-propoxyethanol 520.77
    tert-butanol 526.8
    MTBE 391.09
    2-butoxyethanol 247.61
    propionic acid 286.88
    o-xylene 155.96
    formic acid 69.1
    diethyl ether 379.73
    m-xylene 191.67
    p-xylene 157.79
    chlorobenzene 228.98
    dimethyl carbonate 155.28
    n-octane 17.49
    formamide 104.77
    cyclopentanone 481.95
    2-pentanone 390.41
    anisole 283.5
    cyclopentyl methyl ether 304.78
    gamma-butyrolactone 419.84
    1-methoxy-2-propanol 541.52
    pyridine 392.21
    3-pentanone 318.63
    furfural 354.48
    n-dodecane 16.77
    diethylene glycol 354.84
    diisopropyl ether 106.38
    tert-amyl alcohol 384.96
    acetylacetone 310.51
    n-hexadecane 18.89
    acetophenone 203.68
    methyl propionate 378.01
    isopentyl acetate 256.08
    trichloroethylene 648.61
    n-nonanol 141.33
    cyclohexanol 271.14
    benzyl alcohol 201.69
    2-ethylhexanol 194.28
    isooctanol 122.22
    dipropyl ether 178.41
    1,2-dichlorobenzene 194.3
    ethyl lactate 132.61
    propylene carbonate 248.16
    n-methylformamide 259.57
    2-pentanol 305.62
    n-pentane 45.19
    1-propoxy-2-propanol 400.38
    1-methoxy-2-propyl acetate 318.32
    2-(2-methoxypropoxy) propanol 254.09
    mesitylene 116.96
    ε-caprolactone 342.99
    p-cymene 92.03
    epichlorohydrin 518.85
    1,1,1-trichloroethane 380.64
    2-aminoethanol 294.55
    morpholine-4-carbaldehyde 421.35
    sulfolane 360.25
    2,2,4-trimethylpentane 28.25
    2-methyltetrahydrofuran 501.75
    n-hexyl acetate 244.68
    isooctane 27.46
    2-(2-butoxyethoxy)ethanol 340.2
    sec-butyl acetate 161.86
    tert-butyl acetate 255.69
    decalin 41.64
    glycerin 285.23
    diglyme 483.48
    acrylic acid 206.07
    isopropyl myristate 100.75
    n-butyric acid 344.54
    acetyl acetate 194.91
    di(2-ethylhexyl) phthalate 100.5
    ethyl propionate 211.72
    nitromethane 321.67
    1,2-diethoxyethane 305.39
    benzonitrile 230.98
    trioctyl phosphate 71.08
    1-bromopropane 298.68
    gamma-valerolactone 536.72
    n-decanol 111.07
    triethyl phosphate 91.77
    4-methyl-2-pentanol 175.86
    propionitrile 385.99
    vinylene carbonate 239.26
    1,1,2-trichlorotrifluoroethane 343.21
    DMS 219.73
    cumene 104.31
    2-octanol 107.42
    2-hexanone 228.63
    octyl acetate 126.0
    limonene 123.28
    1,2-dimethoxyethane 402.58
    ethyl orthosilicate 91.62
    tributyl phosphate 88.37
    diacetone alcohol 310.96
    N,N-dimethylaniline 175.67
    acrylonitrile 383.21
    aniline 286.0
    1,3-propanediol 319.31
    bromobenzene 244.81
    dibromomethane 399.02
    1,1,2,2-tetrachloroethane 545.57
    2-methyl-cyclohexyl acetate 151.44
    tetrabutyl urea 109.47
    diisobutyl methanol 116.96
    2-phenylethanol 239.81
    styrene 166.28
    dioctyl adipate 127.03
    dimethyl sulfate 192.04
    ethyl butyrate 180.37
    methyl lactate 211.16
    butyl lactate 148.47
    diethyl carbonate 129.84
    propanediol butyl ether 276.38
    triethyl orthoformate 122.51
    p-tert-butyltoluene 96.04
    methyl 4-tert-butylbenzoate 193.8
    morpholine 670.24
    tert-butylamine 318.22
    n-dodecanol 86.55
    dimethoxymethane 359.8
    ethylene carbonate 200.09
    cyrene 183.29
    2-ethoxyethyl acetate 234.56
    2-ethylhexyl acetate 188.21
    1,2,4-trichlorobenzene 236.8
    4-methylpyridine 407.82
    dibutyl ether 145.95
    2,6-dimethyl-4-heptanol 116.96
    DEF 301.93
    dimethyl isosorbide 332.15
    tetrachloroethylene 300.74
    eugenol 196.83
    triacetin 241.03
    span 80 220.27
    1,4-butanediol 127.56
    1,1-dichloroethane 471.61
    2-methyl-1-pentanol 209.8
    methyl formate 185.8
    2-methyl-1-butanol 299.84
    n-decane 26.44
    butyronitrile 343.64
    3,7-dimethyl-1-octanol 168.18
    1-chlorooctane 100.64
    1-chlorotetradecane 44.58
    n-nonane 25.81
    undecane 20.46
    tert-butylcyclohexane 43.26
    cyclooctane 26.29
    cyclopentanol 275.62
    tetrahydropyran 537.76
    tert-amyl methyl ether 262.54
    2,5,8-trioxanonane 340.74
    1-hexene 175.0
    2-isopropoxyethanol 245.55
    2,2,2-trifluoroethanol 74.54
    methyl butyrate 231.25

    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