3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

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  • Identifiers

    CAS number
    58102-02-6

    Molecular formula
    C14H22O

    SMILES
    CC1=CCCC(C1C=CC(C)C=O)(C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 70.12%
    Sweet 43.15%
    Violet 41.22%
    Floral 39.37%
    Sandalwood 38.42%
    Powdery 36.02%
    Amber 34.14%
    Orris 34.04%
    Dry 33.35%
    Aldehydic 31.78%

     

    Flavor
    Floral 65.15%
    Woody 63.55%
    Sweet 51.82%
    Herbal 42.89%
    Tropical 40.7%
    Spicy 39.74%
    Violet 35.49%
    Wood 35.12%
    Fresh 34.55%
    Spice 34.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.52 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 123.07 ˚C est.

  • Synonyms

    • 3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
    • 2-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-butenal
    • DTXSID70866675
    • EINECS 261-121-4
    • RefChem:93284
    • DTXCID70814939
    • 261-121-4
    • 58102-02-6
    • 2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enal
    • tobacco butenal
    • 2-methyl-4-(2,6,6-trimethyl-2-cyclohexenyl)-3-butenal
    • SCHEMBL873935
    • DB-303516
    • NS00013000
    • 58102-02-6

  • Applications

    3-Butenal, 2-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (CAS 58102-02-6) is a fragrance-related compound evaluated for real-world applications across perfumery, cosmetics/personal care, and household products, where it commonly serves as an odorant or mood-setting fragrance component and may function as an intermediate in the synthesis of aroma compounds; it may also be considered for use in industrial manufacturing as an aroma ingredient and in polymers/plastics or coatings/inks to impart or stabilize a scent profile; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 577.96
    methanol 536.57
    isopropanol 414.84
    water 0.17
    ethyl acetate 1047.17
    n-propanol 569.68
    acetone 746.94
    n-butanol 586.57
    acetonitrile 566.83
    DMF 716.25
    toluene 1016.77
    isobutanol 387.6
    1,4-dioxane 1206.6
    methyl acetate 696.14
    THF 1706.12
    2-butanone 913.33
    n-pentanol 346.58
    sec-butanol 419.84
    n-hexane 121.49
    ethylene glycol 37.95
    NMP 660.84
    cyclohexane 212.76
    DMSO 440.59
    n-butyl acetate 920.78
    n-octanol 169.2
    chloroform 2025.38
    n-propyl acetate 550.87
    acetic acid 279.48
    dichloromethane 1716.5
    cyclohexanone 1108.43
    propylene glycol 93.64
    isopropyl acetate 634.21
    DMAc 547.5
    2-ethoxyethanol 363.38
    isopentanol 506.44
    n-heptane 62.4
    ethyl formate 423.71
    1,2-dichloroethane 1075.29
    n-hexanol 585.69
    2-methoxyethanol 604.33
    isobutyl acetate 361.52
    tetrachloromethane 361.79
    n-pentyl acetate 380.26
    transcutol 2287.02
    n-heptanol 204.43
    ethylbenzene 377.83
    MIBK 502.34
    2-propoxyethanol 712.29
    tert-butanol 515.83
    MTBE 840.82
    2-butoxyethanol 371.06
    propionic acid 291.71
    o-xylene 422.57
    formic acid 84.42
    diethyl ether 1074.52
    m-xylene 569.82
    p-xylene 403.67
    chlorobenzene 894.02
    dimethyl carbonate 222.33
    n-octane 17.25
    formamide 154.68
    cyclopentanone 1051.82
    2-pentanone 884.52
    anisole 599.28
    cyclopentyl methyl ether 917.98
    gamma-butyrolactone 933.16
    1-methoxy-2-propanol 535.21
    pyridine 1171.24
    3-pentanone 613.42
    furfural 889.04
    n-dodecane 10.0
    diethylene glycol 296.36
    diisopropyl ether 307.62
    tert-amyl alcohol 468.93
    acetylacetone 644.08
    n-hexadecane 12.62
    acetophenone 479.37
    methyl propionate 629.3
    isopentyl acetate 750.53
    trichloroethylene 1993.04
    n-nonanol 149.62
    cyclohexanol 517.56
    benzyl alcohol 384.8
    2-ethylhexanol 351.36
    isooctanol 182.02
    dipropyl ether 479.01
    1,2-dichlorobenzene 688.33
    ethyl lactate 176.12
    propylene carbonate 580.06
    n-methylformamide 348.6
    2-pentanol 398.17
    n-pentane 112.13
    1-propoxy-2-propanol 602.9
    1-methoxy-2-propyl acetate 768.24
    2-(2-methoxypropoxy) propanol 392.25
    mesitylene 315.81
    ε-caprolactone 919.67
    p-cymene 217.93
    epichlorohydrin 1356.54
    1,1,1-trichloroethane 1140.88
    2-aminoethanol 141.73
    morpholine-4-carbaldehyde 818.46
    sulfolane 781.41
    2,2,4-trimethylpentane 56.22
    2-methyltetrahydrofuran 1326.83
    n-hexyl acetate 490.19
    isooctane 53.35
    2-(2-butoxyethoxy)ethanol 551.61
    sec-butyl acetate 434.71
    tert-butyl acetate 617.71
    decalin 92.4
    glycerin 112.02
    diglyme 991.2
    acrylic acid 210.5
    isopropyl myristate 166.59
    n-butyric acid 588.95
    acetyl acetate 437.57
    di(2-ethylhexyl) phthalate 176.72
    ethyl propionate 470.57
    nitromethane 494.22
    1,2-diethoxyethane 870.1
    benzonitrile 617.64
    trioctyl phosphate 110.9
    1-bromopropane 840.08
    gamma-valerolactone 1195.29
    n-decanol 102.27
    triethyl phosphate 181.37
    4-methyl-2-pentanol 251.58
    propionitrile 632.56
    vinylene carbonate 534.85
    1,1,2-trichlorotrifluoroethane 620.4
    DMS 388.51
    cumene 223.88
    2-octanol 125.24
    2-hexanone 553.58
    octyl acetate 207.0
    limonene 285.23
    1,2-dimethoxyethane 754.42
    ethyl orthosilicate 200.12
    tributyl phosphate 156.19
    diacetone alcohol 507.39
    N,N-dimethylaniline 361.8
    acrylonitrile 568.36
    aniline 740.32
    1,3-propanediol 252.87
    bromobenzene 1003.79
    dibromomethane 1247.89
    1,1,2,2-tetrachloroethane 1432.03
    2-methyl-cyclohexyl acetate 366.23
    tetrabutyl urea 171.68
    diisobutyl methanol 198.49
    2-phenylethanol 475.78
    styrene 467.02
    dioctyl adipate 236.18
    dimethyl sulfate 254.6
    ethyl butyrate 525.19
    methyl lactate 190.36
    butyl lactate 264.78
    diethyl carbonate 300.52
    propanediol butyl ether 297.28
    triethyl orthoformate 340.75
    p-tert-butyltoluene 215.42
    methyl 4-tert-butylbenzoate 352.89
    morpholine 1458.29
    tert-butylamine 416.83
    n-dodecanol 72.68
    dimethoxymethane 647.24
    ethylene carbonate 456.43
    cyrene 296.68
    2-ethoxyethyl acetate 565.88
    2-ethylhexyl acetate 618.78
    1,2,4-trichlorobenzene 790.14
    4-methylpyridine 1279.65
    dibutyl ether 296.04
    2,6-dimethyl-4-heptanol 198.49
    DEF 766.63
    dimethyl isosorbide 667.65
    tetrachloroethylene 889.19
    eugenol 324.17
    triacetin 407.69
    span 80 316.38
    1,4-butanediol 86.74
    1,1-dichloroethane 1170.53
    2-methyl-1-pentanol 346.35
    methyl formate 245.19
    2-methyl-1-butanol 460.0
    n-decane 22.28
    butyronitrile 747.64
    3,7-dimethyl-1-octanol 226.93
    1-chlorooctane 143.34
    1-chlorotetradecane 41.91
    n-nonane 22.43
    undecane 14.16
    tert-butylcyclohexane 86.15
    cyclooctane 72.26
    cyclopentanol 389.38
    tetrahydropyran 1569.53
    tert-amyl methyl ether 548.7
    2,5,8-trioxanonane 586.05
    1-hexene 408.76
    2-isopropoxyethanol 287.47
    2,2,2-trifluoroethanol 91.57
    methyl butyrate 588.97

    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