2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenal

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  • Identifiers

    CAS number
    3155-71-3

    Molecular formula
    C14H22O

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 76.4%
    Sweet 73.23%
    Floral 72.74%
    Violet 61.58%
    Powdery 56.75%
    Orris 51.44%
    Fruity 44.64%
    Berry 44.48%
    Tobacco 43.87%
    Dry 41.34%

     

    Flavor
    Woody 67.56%
    Floral 50.08%
    Herbal 47.82%
    Spicy 41.43%
    Sweet 40.38%
    Wood 32.36%
    Fruity 32.14%
    Citrus 31.27%
    Orris 31.1%
    Violet 30.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    9.13 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point

    • 120.7 ˚C est.

  • Synonyms

    • 3155-71-3
    • 2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenal
    • 2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enal
    • DTXSID9052000
    • 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    • EINECS 221-597-6
    • RefChem:88117
    • 2-METHYL-4-(2,6,6-TRIMETHYLCYCLOHEXENYL)-2-BUTENAL
    • DTXCID7030563
    • 2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-enal
    • SCHEMBL110933
    • DB-281274
    • NS00012998
    • 3155-71-3

  • Applications

    2-Methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-butenal is primarily used as a fragrance ingredient and odorant, functioning as an aroma compound and potential fixative in perfumery; it may serve as an intermediate in fragrance chemistry and be incorporated in cosmetics/personal care formulations for scent contribution; it can be used in household products as a fragrance additive; in industrial manufacturing it may act as an intermediate in the synthesis of terpenoid-derived materials; it may also be evaluated for use in coatings and inks as an odorant or fragrance component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 479.5
    methanol 476.14
    isopropanol 307.52
    water 0.18
    ethyl acetate 946.94
    n-propanol 473.36
    acetone 478.4
    n-butanol 463.85
    acetonitrile 472.32
    DMF 611.6
    toluene 883.73
    isobutanol 284.04
    1,4-dioxane 1300.44
    methyl acetate 597.97
    THF 1443.16
    2-butanone 727.23
    n-pentanol 263.75
    sec-butanol 313.18
    n-hexane 73.27
    ethylene glycol 30.58
    NMP 537.8
    cyclohexane 148.84
    DMSO 323.15
    n-butyl acetate 758.84
    n-octanol 109.84
    chloroform 1764.79
    n-propyl acetate 461.15
    acetic acid 219.01
    dichloromethane 1511.26
    cyclohexanone 898.74
    propylene glycol 67.6
    isopropyl acetate 547.78
    DMAc 519.88
    2-ethoxyethanol 323.12
    isopentanol 366.79
    n-heptane 37.12
    ethyl formate 369.46
    1,2-dichloroethane 955.51
    n-hexanol 396.13
    2-methoxyethanol 558.13
    isobutyl acetate 290.41
    tetrachloromethane 287.25
    n-pentyl acetate 295.32
    transcutol 2170.15
    n-heptanol 146.13
    ethylbenzene 335.03
    MIBK 372.71
    2-propoxyethanol 595.05
    tert-butanol 391.17
    MTBE 660.29
    2-butoxyethanol 301.23
    propionic acid 227.62
    o-xylene 376.75
    formic acid 91.6
    diethyl ether 975.95
    m-xylene 488.81
    p-xylene 354.93
    chlorobenzene 783.76
    dimethyl carbonate 193.56
    n-octane 10.18
    formamide 187.03
    cyclopentanone 804.56
    2-pentanone 645.56
    anisole 628.28
    cyclopentyl methyl ether 746.73
    gamma-butyrolactone 768.71
    1-methoxy-2-propanol 436.67
    pyridine 1144.81
    3-pentanone 521.21
    furfural 767.65
    n-dodecane 5.47
    diethylene glycol 247.92
    diisopropyl ether 250.8
    tert-amyl alcohol 362.8
    acetylacetone 522.58
    n-hexadecane 6.86
    acetophenone 464.24
    methyl propionate 553.3
    isopentyl acetate 619.58
    trichloroethylene 1817.55
    n-nonanol 100.73
    cyclohexanol 388.75
    benzyl alcohol 350.54
    2-ethylhexanol 242.33
    isooctanol 126.22
    dipropyl ether 389.53
    1,2-dichlorobenzene 650.63
    ethyl lactate 140.67
    propylene carbonate 472.82
    n-methylformamide 346.06
    2-pentanol 283.03
    n-pentane 72.18
    1-propoxy-2-propanol 470.09
    1-methoxy-2-propyl acetate 737.42
    2-(2-methoxypropoxy) propanol 350.11
    mesitylene 273.62
    ε-caprolactone 789.45
    p-cymene 181.4
    epichlorohydrin 1206.45
    1,1,1-trichloroethane 959.72
    2-aminoethanol 122.12
    morpholine-4-carbaldehyde 786.82
    sulfolane 576.28
    2,2,4-trimethylpentane 38.55
    2-methyltetrahydrofuran 1105.86
    n-hexyl acetate 368.25
    isooctane 36.28
    2-(2-butoxyethoxy)ethanol 486.58
    sec-butyl acetate 375.61
    tert-butyl acetate 559.68
    decalin 70.24
    glycerin 86.66
    diglyme 932.47
    acrylic acid 164.97
    isopropyl myristate 129.96
    n-butyric acid 482.81
    acetyl acetate 384.42
    di(2-ethylhexyl) phthalate 142.41
    ethyl propionate 422.75
    nitromethane 448.9
    1,2-diethoxyethane 833.01
    benzonitrile 531.27
    trioctyl phosphate 80.64
    1-bromopropane 667.38
    gamma-valerolactone 1022.73
    n-decanol 66.27
    triethyl phosphate 170.17
    4-methyl-2-pentanol 184.9
    propionitrile 560.64
    vinylene carbonate 458.02
    1,1,2-trichlorotrifluoroethane 521.3
    DMS 341.93
    cumene 195.8
    2-octanol 81.43
    2-hexanone 432.02
    octyl acetate 152.16
    limonene 221.23
    1,2-dimethoxyethane 750.29
    ethyl orthosilicate 190.04
    tributyl phosphate 120.04
    diacetone alcohol 423.59
    N,N-dimethylaniline 372.21
    acrylonitrile 532.96
    aniline 677.55
    1,3-propanediol 231.45
    bromobenzene 881.23
    dibromomethane 1018.83
    1,1,2,2-tetrachloroethane 1293.65
    2-methyl-cyclohexyl acetate 332.83
    tetrabutyl urea 134.19
    diisobutyl methanol 143.54
    2-phenylethanol 417.6
    styrene 423.09
    dioctyl adipate 198.61
    dimethyl sulfate 219.52
    ethyl butyrate 466.14
    methyl lactate 147.14
    butyl lactate 203.94
    diethyl carbonate 275.12
    propanediol butyl ether 210.37
    triethyl orthoformate 324.46
    p-tert-butyltoluene 185.95
    methyl 4-tert-butylbenzoate 320.96
    morpholine 1503.66
    tert-butylamine 323.31
    n-dodecanol 44.69
    dimethoxymethane 592.4
    ethylene carbonate 391.59
    cyrene 263.34
    2-ethoxyethyl acetate 511.83
    2-ethylhexyl acetate 520.56
    1,2,4-trichlorobenzene 758.39
    4-methylpyridine 1223.53
    dibutyl ether 222.97
    2,6-dimethyl-4-heptanol 143.54
    DEF 707.2
    dimethyl isosorbide 659.73
    tetrachloroethylene 801.54
    eugenol 292.86
    triacetin 339.45
    span 80 251.99
    1,4-butanediol 66.41
    1,1-dichloroethane 931.84
    2-methyl-1-pentanol 272.07
    methyl formate 211.44
    2-methyl-1-butanol 343.63
    n-decane 12.79
    butyronitrile 633.2
    3,7-dimethyl-1-octanol 151.99
    1-chlorooctane 95.18
    1-chlorotetradecane 26.08
    n-nonane 12.61
    undecane 7.95
    tert-butylcyclohexane 66.97
    cyclooctane 48.19
    cyclopentanol 269.39
    tetrahydropyran 1446.27
    tert-amyl methyl ether 464.44
    2,5,8-trioxanonane 580.44
    1-hexene 275.54
    2-isopropoxyethanol 242.73
    2,2,2-trifluoroethanol 69.47
    methyl butyrate 505.6

    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