3-(3-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one

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  • Identifiers

    CAS number
    67401-27-8

    Molecular formula
    C13H20O

    SMILES
    CC1=C(C(CCC1=O)(C)C)CCC=C

  • Odor profile

    Fragrance
    Fruity 86.33%
    Floral 73.85%
    Woody 73.66%
    Sweet 47.52%
    Orris 44.38%
    Tobacco 44.08%
    Berry 42.34%
    Spicy 42.11%
    Herbal 38.82%
    Jasmin 36.65%

     

    Flavor
    Woody 69.98%
    Herbal 54.7%
    Spicy 41.23%
    Floral 36.24%
    Spice 33.94%
    Minty 32.16%
    Wood 28.86%
    Fresh 28.68%
    Camphor 28.09%
    Herb 25.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.92 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 110.41 ˚C est.

  • Synonyms

    • 5,8-Megastigmadienone-4
    • 67401-27-8
    • 3-(3-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one
    • EINECS 266-685-5
    • QXV7P275TL
    • 2-cyclohexen-1-one, 3-(3-butenyl)-2,4,4-trimethyl-
    • 3-but-3-en-1-yl-2,4,4-trimethylcyclohex-2-en-1-one
    • DTXSID90217761
    • MEGASTIGMA-5,9-DIEN-4-ONE
    • 2-CYCLOHEXEN-1-ONE, 3-(3-BUTEN-1-YL)-2,4,4-TRIMETHYL-
    • UNII-QXV7P275TL
    • 5,8-Megastigmadien-4-one
    • SCHEMBL20608602
    • DTXCID40140252
    • cis-Megastigma-5,8-diene-4-one
    • NS00022651
    • 266-685-5

  • Applications

    3-(3-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one (CAS 67401-27-8) is primarily used as a fragrance ingredient in perfumery and personal-care products, acting as an odorant and a scent component in formulations; it is also considered a chemical intermediate in the industrial synthesis of fragrance compounds. In household products such as cleaners and air fresheners, it can serve as a fragrance additive to impart the desired aroma. Additionally, it may be used as a building block for the synthesis of more complex aroma chemicals in related industrial manufacturing processes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 401.76
    methanol 418.53
    isopropanol 399.57
    water 0.43
    ethyl acetate 396.02
    n-propanol 413.25
    acetone 323.59
    n-butanol 432.8
    acetonitrile 406.33
    DMF 545.21
    toluene 528.23
    isobutanol 307.45
    1,4-dioxane 879.22
    methyl acetate 363.2
    THF 987.27
    2-butanone 441.81
    n-pentanol 237.75
    sec-butanol 320.02
    n-hexane 54.39
    ethylene glycol 38.18
    NMP 407.21
    cyclohexane 111.71
    DMSO 225.32
    n-butyl acetate 456.0
    n-octanol 160.65
    chloroform 1257.2
    n-propyl acetate 230.21
    acetic acid 147.85
    dichloromethane 987.33
    cyclohexanone 676.36
    propylene glycol 67.61
    isopropyl acetate 260.13
    DMAc 400.22
    2-ethoxyethanol 213.04
    isopentanol 352.31
    n-heptane 38.84
    ethyl formate 250.06
    1,2-dichloroethane 556.11
    n-hexanol 434.25
    2-methoxyethanol 393.44
    isobutyl acetate 173.14
    tetrachloromethane 218.86
    n-pentyl acetate 227.53
    transcutol 905.02
    n-heptanol 175.84
    ethylbenzene 246.68
    MIBK 240.68
    2-propoxyethanol 452.87
    tert-butanol 446.87
    MTBE 433.03
    2-butoxyethanol 241.45
    propionic acid 188.59
    o-xylene 273.3
    formic acid 51.55
    diethyl ether 466.49
    m-xylene 325.09
    p-xylene 290.62
    chlorobenzene 491.72
    dimethyl carbonate 116.66
    n-octane 16.98
    formamide 89.53
    cyclopentanone 617.65
    2-pentanone 373.5
    anisole 372.09
    cyclopentyl methyl ether 395.52
    gamma-butyrolactone 567.27
    1-methoxy-2-propanol 340.46
    pyridine 698.35
    3-pentanone 292.09
    furfural 485.19
    n-dodecane 12.8
    diethylene glycol 223.62
    diisopropyl ether 139.48
    tert-amyl alcohol 321.04
    acetylacetone 287.45
    n-hexadecane 15.37
    acetophenone 281.77
    methyl propionate 270.74
    isopentyl acetate 387.42
    trichloroethylene 994.13
    n-nonanol 139.46
    cyclohexanol 350.81
    benzyl alcohol 255.44
    2-ethylhexanol 240.0
    isooctanol 139.1
    dipropyl ether 234.14
    1,2-dichlorobenzene 379.47
    ethyl lactate 100.65
    propylene carbonate 343.41
    n-methylformamide 224.89
    2-pentanol 254.93
    n-pentane 55.87
    1-propoxy-2-propanol 342.08
    1-methoxy-2-propyl acetate 343.33
    2-(2-methoxypropoxy) propanol 234.92
    mesitylene 190.18
    ε-caprolactone 539.4
    p-cymene 150.45
    epichlorohydrin 690.82
    1,1,1-trichloroethane 608.36
    2-aminoethanol 122.17
    morpholine-4-carbaldehyde 498.22
    sulfolane 413.35
    2,2,4-trimethylpentane 31.31
    2-methyltetrahydrofuran 649.03
    n-hexyl acetate 319.34
    isooctane 29.61
    2-(2-butoxyethoxy)ethanol 318.82
    sec-butyl acetate 187.02
    tert-butyl acetate 274.05
    decalin 54.36
    glycerin 83.57
    diglyme 525.89
    acrylic acid 131.15
    isopropyl myristate 119.72
    n-butyric acid 333.63
    acetyl acetate 190.84
    di(2-ethylhexyl) phthalate 121.99
    ethyl propionate 208.86
    nitromethane 259.56
    1,2-diethoxyethane 385.81
    benzonitrile 409.23
    trioctyl phosphate 83.65
    1-bromopropane 454.28
    gamma-valerolactone 682.67
    n-decanol 98.4
    triethyl phosphate 113.44
    4-methyl-2-pentanol 163.34
    propionitrile 463.65
    vinylene carbonate 356.31
    1,1,2-trichlorotrifluoroethane 301.73
    DMS 226.44
    cumene 162.31
    2-octanol 121.16
    2-hexanone 265.83
    octyl acetate 146.41
    limonene 191.19
    1,2-dimethoxyethane 454.71
    ethyl orthosilicate 118.02
    tributyl phosphate 103.32
    diacetone alcohol 260.55
    N,N-dimethylaniline 230.16
    acrylonitrile 408.09
    aniline 417.57
    1,3-propanediol 202.81
    bromobenzene 525.18
    dibromomethane 707.63
    1,1,2,2-tetrachloroethane 740.58
    2-methyl-cyclohexyl acetate 218.11
    tetrabutyl urea 129.68
    diisobutyl methanol 124.92
    2-phenylethanol 324.87
    styrene 281.41
    dioctyl adipate 149.56
    dimethyl sulfate 139.91
    ethyl butyrate 258.61
    methyl lactate 109.84
    butyl lactate 163.17
    diethyl carbonate 173.38
    propanediol butyl ether 198.98
    triethyl orthoformate 174.22
    p-tert-butyltoluene 146.88
    methyl 4-tert-butylbenzoate 233.76
    morpholine 970.33
    tert-butylamine 327.77
    n-dodecanol 72.63
    dimethoxymethane 366.1
    ethylene carbonate 293.9
    cyrene 189.42
    2-ethoxyethyl acetate 291.85
    2-ethylhexyl acetate 315.72
    1,2,4-trichlorobenzene 409.2
    4-methylpyridine 766.67
    dibutyl ether 192.44
    2,6-dimethyl-4-heptanol 124.92
    DEF 353.49
    dimethyl isosorbide 388.66
    tetrachloroethylene 498.55
    eugenol 228.19
    triacetin 219.3
    span 80 199.44
    1,4-butanediol 70.13
    1,1-dichloroethane 642.68
    2-methyl-1-pentanol 223.14
    methyl formate 169.01
    2-methyl-1-butanol 312.97
    n-decane 23.84
    butyronitrile 513.6
    3,7-dimethyl-1-octanol 165.03
    1-chlorooctane 119.51
    1-chlorotetradecane 43.42
    n-nonane 22.62
    undecane 16.69
    tert-butylcyclohexane 51.86
    cyclooctane 34.73
    cyclopentanol 300.56
    tetrahydropyran 913.18
    tert-amyl methyl ether 264.95
    2,5,8-trioxanonane 342.44
    1-hexene 201.58
    2-isopropoxyethanol 178.71
    2,2,2-trifluoroethanol 58.85
    methyl butyrate 273.28

    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