3-Buten-2-one, 3-methyl-4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    67801-31-4

    Molecular formula
    C14H22O

    SMILES
    CC1C=C(CC(C1C)/C=C(\C)/C(=O)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 79.2%
    Floral 64.6%
    Violet 46.9%
    Orris 42.7%
    Powdery 40.89%
    Dry 39.62%
    Sweet 35.42%
    Amber 32.82%
    Sandalwood 32.34%
    Fresh 32.2%

     

    Flavor
    Woody 58.83%
    Floral 47.18%
    Sweet 42.47%
    Herbal 41.68%
    Spicy 36.42%
    Minty 34.02%
    Wood 30.09%
    Mint 29.84%
    Violet 29.29%
    Herb 28.57%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.3 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 110.46 ˚C est.

  • Synonyms

    • 3-Methyl-4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one
    • EINECS 267-151-4
    • 67801-31-4
    • 3-Methyl-4-(2,3,5-trimethyl-4-cyclohexen-1-yl)-3-buten-2-one
    • 3-Buten-2-one, 3-methyl-4-(3,5,6-trimethyl-3-cyclohexen-1-yl)-
    • DTXSID30867340
    • RefChem:499449
    • DTXCID80815533
    • 267-151-4
    • UBAUJRANUAYEKE-DHZHZOJOSA-N
    • 67801-31-4

  • Applications

    3-Buten-2-one, 3-methyl-4-(3,5,6-trimethyl-3-cyclohexen-1-yl)- (CAS 67801-31-4) is primarily used as an aroma-related chemical in perfumery and fragrance development, where it can function as a fragrance ingredient, odorant, or potential fixative in cosmetic and personal care formulations. It is also encountered as an intermediate or building block in industrial manufacturing and organic synthesis, and may be incorporated into polymers and coatings as an aroma additive or processing aid in some material formulations. In household products such as cleaners and air fresheners, it may contribute scent characteristics under appropriate regulatory and formulation controls. Use is subject to local regulations and formulation limits, and other roles may be explored on a case-by-case basis following safety assessments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 612.45
    methanol 462.24
    isopropanol 639.39
    water 0.48
    ethyl acetate 990.72
    n-propanol 642.64
    acetone 813.09
    n-butanol 666.69
    acetonitrile 748.85
    DMF 753.29
    toluene 982.67
    isobutanol 481.28
    1,4-dioxane 1631.96
    methyl acetate 792.73
    THF 1631.17
    2-butanone 999.34
    n-pentanol 378.18
    sec-butanol 581.41
    n-hexane 193.43
    ethylene glycol 54.27
    NMP 603.01
    cyclohexane 252.44
    DMSO 448.8
    n-butyl acetate 689.43
    n-octanol 210.69
    chloroform 2214.82
    n-propyl acetate 447.95
    acetic acid 290.11
    dichloromethane 1680.71
    cyclohexanone 1076.76
    propylene glycol 116.83
    isopropyl acetate 596.1
    DMAc 694.68
    2-ethoxyethanol 371.55
    isopentanol 640.82
    n-heptane 61.64
    ethyl formate 336.66
    1,2-dichloroethane 1073.95
    n-hexanol 635.33
    2-methoxyethanol 594.88
    isobutyl acetate 306.98
    tetrachloromethane 459.91
    n-pentyl acetate 352.68
    transcutol 2119.87
    n-heptanol 250.65
    ethylbenzene 420.29
    MIBK 497.71
    2-propoxyethanol 699.68
    tert-butanol 810.17
    MTBE 1119.75
    2-butoxyethanol 387.44
    propionic acid 336.43
    o-xylene 486.16
    formic acid 74.58
    diethyl ether 1203.9
    m-xylene 577.58
    p-xylene 485.36
    chlorobenzene 815.29
    dimethyl carbonate 224.99
    n-octane 23.53
    formamide 136.01
    cyclopentanone 988.71
    2-pentanone 805.78
    anisole 634.68
    cyclopentyl methyl ether 815.4
    gamma-butyrolactone 819.16
    1-methoxy-2-propanol 579.86
    pyridine 1171.59
    3-pentanone 657.65
    furfural 719.25
    n-dodecane 14.46
    diethylene glycol 315.43
    diisopropyl ether 340.3
    tert-amyl alcohol 653.61
    acetylacetone 610.01
    n-hexadecane 17.77
    acetophenone 458.15
    methyl propionate 589.74
    isopentyl acetate 600.68
    trichloroethylene 1927.47
    n-nonanol 191.07
    cyclohexanol 594.62
    benzyl alcohol 407.85
    2-ethylhexanol 337.46
    isooctanol 211.63
    dipropyl ether 392.83
    1,2-dichlorobenzene 638.47
    ethyl lactate 166.22
    propylene carbonate 496.46
    n-methylformamide 306.49
    2-pentanol 506.71
    n-pentane 149.7
    1-propoxy-2-propanol 527.81
    1-methoxy-2-propyl acetate 602.51
    2-(2-methoxypropoxy) propanol 390.64
    mesitylene 332.0
    ε-caprolactone 853.07
    p-cymene 191.54
    epichlorohydrin 1201.63
    1,1,1-trichloroethane 1318.77
    2-aminoethanol 173.28
    morpholine-4-carbaldehyde 832.02
    sulfolane 643.56
    2,2,4-trimethylpentane 74.66
    2-methyltetrahydrofuran 1336.21
    n-hexyl acetate 517.58
    isooctane 63.53
    2-(2-butoxyethoxy)ethanol 554.27
    sec-butyl acetate 380.97
    tert-butyl acetate 571.82
    decalin 113.44
    glycerin 141.51
    diglyme 947.98
    acrylic acid 233.57
    isopropyl myristate 175.82
    n-butyric acid 555.12
    acetyl acetate 432.63
    di(2-ethylhexyl) phthalate 179.9
    ethyl propionate 412.81
    nitromethane 504.61
    1,2-diethoxyethane 782.43
    benzonitrile 572.69
    trioctyl phosphate 117.74
    1-bromopropane 845.67
    gamma-valerolactone 1099.23
    n-decanol 129.72
    triethyl phosphate 173.62
    4-methyl-2-pentanol 316.09
    propionitrile 712.15
    vinylene carbonate 448.14
    1,1,2-trichlorotrifluoroethane 574.33
    DMS 413.74
    cumene 261.71
    2-octanol 168.85
    2-hexanone 521.51
    octyl acetate 226.54
    limonene 264.33
    1,2-dimethoxyethane 787.55
    ethyl orthosilicate 183.84
    tributyl phosphate 151.84
    diacetone alcohol 491.77
    N,N-dimethylaniline 386.43
    acrylonitrile 622.13
    aniline 783.49
    1,3-propanediol 289.47
    bromobenzene 913.62
    dibromomethane 1244.26
    1,1,2,2-tetrachloroethane 1558.9
    2-methyl-cyclohexyl acetate 329.4
    tetrabutyl urea 168.77
    diisobutyl methanol 188.66
    2-phenylethanol 469.39
    styrene 504.83
    dioctyl adipate 229.07
    dimethyl sulfate 270.98
    ethyl butyrate 382.75
    methyl lactate 198.16
    butyl lactate 258.19
    diethyl carbonate 251.26
    propanediol butyl ether 340.06
    triethyl orthoformate 274.4
    p-tert-butyltoluene 197.91
    methyl 4-tert-butylbenzoate 360.12
    morpholine 1678.18
    tert-butylamine 615.21
    n-dodecanol 90.88
    dimethoxymethane 594.75
    ethylene carbonate 399.48
    cyrene 290.47
    2-ethoxyethyl acetate 518.8
    2-ethylhexyl acetate 491.25
    1,2,4-trichlorobenzene 736.84
    4-methylpyridine 1370.37
    dibutyl ether 313.1
    2,6-dimethyl-4-heptanol 188.66
    DEF 714.84
    dimethyl isosorbide 584.78
    tetrachloroethylene 985.89
    eugenol 343.44
    triacetin 425.32
    span 80 326.62
    1,4-butanediol 100.6
    1,1-dichloroethane 1392.64
    2-methyl-1-pentanol 398.99
    methyl formate 207.4
    2-methyl-1-butanol 573.43
    n-decane 29.99
    butyronitrile 709.98
    3,7-dimethyl-1-octanol 243.76
    1-chlorooctane 168.21
    1-chlorotetradecane 53.76
    n-nonane 29.94
    undecane 19.82
    tert-butylcyclohexane 107.36
    cyclooctane 87.56
    cyclopentanol 463.4
    tetrahydropyran 1702.99
    tert-amyl methyl ether 668.42
    2,5,8-trioxanonane 580.66
    1-hexene 517.4
    2-isopropoxyethanol 320.33
    2,2,2-trifluoroethanol 111.41
    methyl butyrate 493.79

    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