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

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  • Identifiers

    CAS number
    67401-26-7

    Molecular formula
    C13H20O

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.54%
    Floral 77.4%
    Woody 72.57%
    Sweet 60.41%
    Berry 49.38%
    Spicy 48.63%
    Tobacco 46.71%
    Orris 45.4%
    Herbal 40.04%
    Powdery 39.64%

     

    Flavor
    Woody 69.28%
    Herbal 56.61%
    Spicy 49.36%
    Floral 35.59%
    Spice 33.66%
    Minty 33.4%
    Fresh 30.74%
    Wood 30.68%
    Camphor 28.96%
    Herb 27.8%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.01 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 113.06 ˚C est.

  • Synonyms

    • 67401-26-7
    • (E)-3-(2-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one
    • I4CE2G8IBV
    • 3-[(E)-but-2-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
    • 2-Cyclohexen-1-one, 3-(2-butenyl)-2,4,4-trimethyl-, (E)-
    • 3-[(2E)-but-2-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
    • EINECS 266-683-4
    • UNII-I4CE2G8IBV
    • SCHEMBL11241178
    • CVDHBGKYPTUEAA-AATRIKPKSA-N
    • DTXSID401209592
    • MEGASTIGMA-5,8(E)-DIEN-4-ONE
    • NS00053025
    • Q27280433
    • (E)-3-(2-butenyl)-2,4,4-trimethyl-2-cyclohexen-1-one
    • 2-cyclohexen-1-one, 3-[(2E)-2-butenyl]-2,4,4-trimethyl-
    • 3-(2E)-2-Buten-1-yl-2,4,4-trimethyl-2-cyclohexen-1-one
    • InChI=1/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5
    • 67401-26-7

  • Applications

    The compound (E)-3-(2-Butenyl)-2,4,4-trimethylcyclohex-2-en-1-one, CAS number: 67401-26-7, is used as an odorant and fragrance ingredient across several applications; in perfumery it contributes to aroma profiles, in cosmetics and personal care it serves as a fragrance component, in household products such as detergents and cleaners it provides a pleasant scent, in coatings/inks it can be added to impart fragrance, and in adhesives it may be used as a fragrance additive to enhance odor in consumer products; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 279.75
    methanol 255.08
    isopropanol 271.36
    water 0.41
    ethyl acetate 330.08
    n-propanol 292.16
    acetone 255.86
    n-butanol 322.5
    acetonitrile 317.05
    DMF 443.27
    toluene 515.95
    isobutanol 231.54
    1,4-dioxane 729.25
    methyl acetate 315.1
    THF 739.74
    2-butanone 383.06
    n-pentanol 188.89
    sec-butanol 257.82
    n-hexane 61.51
    ethylene glycol 31.12
    NMP 368.45
    cyclohexane 121.78
    DMSO 181.04
    n-butyl acetate 372.9
    n-octanol 152.31
    chloroform 1213.35
    n-propyl acetate 198.93
    acetic acid 118.97
    dichloromethane 901.2
    cyclohexanone 547.69
    propylene glycol 56.22
    isopropyl acetate 210.12
    DMAc 386.44
    2-ethoxyethanol 175.3
    isopentanol 280.99
    n-heptane 42.83
    ethyl formate 191.4
    1,2-dichloroethane 494.58
    n-hexanol 354.46
    2-methoxyethanol 298.17
    isobutyl acetate 155.78
    tetrachloromethane 219.4
    n-pentyl acetate 202.16
    transcutol 712.31
    n-heptanol 162.25
    ethylbenzene 254.88
    MIBK 208.0
    2-propoxyethanol 355.24
    tert-butanol 344.05
    MTBE 357.84
    2-butoxyethanol 216.7
    propionic acid 145.09
    o-xylene 277.88
    formic acid 39.49
    diethyl ether 363.8
    m-xylene 315.6
    p-xylene 305.4
    chlorobenzene 440.82
    dimethyl carbonate 103.52
    n-octane 20.0
    formamide 71.87
    cyclopentanone 508.02
    2-pentanone 310.07
    anisole 350.75
    cyclopentyl methyl ether 331.45
    gamma-butyrolactone 437.91
    1-methoxy-2-propanol 256.94
    pyridine 626.68
    3-pentanone 263.68
    furfural 404.13
    n-dodecane 15.35
    diethylene glycol 173.26
    diisopropyl ether 122.53
    tert-amyl alcohol 279.45
    acetylacetone 245.04
    n-hexadecane 18.35
    acetophenone 280.24
    methyl propionate 235.42
    isopentyl acetate 326.43
    trichloroethylene 929.32
    n-nonanol 135.9
    cyclohexanol 282.88
    benzyl alcohol 240.34
    2-ethylhexanol 217.37
    isooctanol 131.71
    dipropyl ether 202.14
    1,2-dichlorobenzene 370.74
    ethyl lactate 93.0
    propylene carbonate 286.24
    n-methylformamide 165.06
    2-pentanol 204.37
    n-pentane 58.64
    1-propoxy-2-propanol 275.25
    1-methoxy-2-propyl acetate 289.82
    2-(2-methoxypropoxy) propanol 218.13
    mesitylene 188.69
    ε-caprolactone 440.33
    p-cymene 153.11
    epichlorohydrin 550.88
    1,1,1-trichloroethane 584.43
    2-aminoethanol 93.92
    morpholine-4-carbaldehyde 419.81
    sulfolane 354.69
    2,2,4-trimethylpentane 34.18
    2-methyltetrahydrofuran 540.9
    n-hexyl acetate 299.57
    isooctane 30.26
    2-(2-butoxyethoxy)ethanol 281.2
    sec-butyl acetate 174.85
    tert-butyl acetate 234.04
    decalin 63.34
    glycerin 69.31
    diglyme 453.73
    acrylic acid 109.77
    isopropyl myristate 118.16
    n-butyric acid 254.52
    acetyl acetate 172.63
    di(2-ethylhexyl) phthalate 121.4
    ethyl propionate 191.26
    nitromethane 209.38
    1,2-diethoxyethane 318.8
    benzonitrile 370.88
    trioctyl phosphate 81.48
    1-bromopropane 420.38
    gamma-valerolactone 551.12
    n-decanol 96.29
    triethyl phosphate 110.97
    4-methyl-2-pentanol 143.61
    propionitrile 370.85
    vinylene carbonate 306.51
    1,1,2-trichlorotrifluoroethane 268.19
    DMS 213.16
    cumene 167.96
    2-octanol 115.98
    2-hexanone 239.72
    octyl acetate 146.9
    limonene 189.86
    1,2-dimethoxyethane 369.51
    ethyl orthosilicate 116.78
    tributyl phosphate 98.41
    diacetone alcohol 222.75
    N,N-dimethylaniline 233.85
    acrylonitrile 324.08
    aniline 381.93
    1,3-propanediol 151.55
    bromobenzene 505.69
    dibromomethane 669.97
    1,1,2,2-tetrachloroethane 707.8
    2-methyl-cyclohexyl acetate 209.79
    tetrabutyl urea 124.41
    diisobutyl methanol 114.85
    2-phenylethanol 301.22
    styrene 287.38
    dioctyl adipate 151.33
    dimethyl sulfate 129.7
    ethyl butyrate 233.35
    methyl lactate 97.22
    butyl lactate 147.5
    diethyl carbonate 163.12
    propanediol butyl ether 180.7
    triethyl orthoformate 160.04
    p-tert-butyltoluene 149.29
    methyl 4-tert-butylbenzoate 227.8
    morpholine 763.69
    tert-butylamine 264.67
    n-dodecanol 72.67
    dimethoxymethane 291.32
    ethylene carbonate 235.74
    cyrene 179.06
    2-ethoxyethyl acetate 265.42
    2-ethylhexyl acetate 276.94
    1,2,4-trichlorobenzene 406.67
    4-methylpyridine 687.4
    dibutyl ether 171.71
    2,6-dimethyl-4-heptanol 114.85
    DEF 303.38
    dimethyl isosorbide 356.54
    tetrachloroethylene 458.56
    eugenol 220.5
    triacetin 218.3
    span 80 190.07
    1,4-butanediol 57.25
    1,1-dichloroethane 582.76
    2-methyl-1-pentanol 197.86
    methyl formate 118.42
    2-methyl-1-butanol 259.53
    n-decane 27.52
    butyronitrile 401.9
    3,7-dimethyl-1-octanol 154.77
    1-chlorooctane 122.37
    1-chlorotetradecane 46.7
    n-nonane 26.26
    undecane 19.65
    tert-butylcyclohexane 60.51
    cyclooctane 40.16
    cyclopentanol 230.85
    tetrahydropyran 718.17
    tert-amyl methyl ether 244.94
    2,5,8-trioxanonane 312.56
    1-hexene 192.07
    2-isopropoxyethanol 149.41
    2,2,2-trifluoroethanol 49.11
    methyl butyrate 236.44

    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