3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    67801-29-0

    Molecular formula
    C14H22O

    SMILES
    CC1CC(=CC(C1/C=C(\C)/C(=O)C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 79.92%
    Floral 65.56%
    Violet 45.91%
    Orris 42.2%
    Powdery 40.16%
    Dry 38.8%
    Amber 33.14%
    Vetiver 32.75%
    Sweet 32.46%
    Sandalwood 31.92%

     

    Flavor
    Woody 58.55%
    Floral 50.46%
    Sweet 48.43%
    Herbal 41.43%
    Spicy 37.49%
    Minty 33.12%
    Violet 32.18%
    Tropical 31.77%
    Mint 30.56%
    Powdery 29.37%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.24 (weak base)

    Molecular weight
    206.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 109.77 ˚C est.

  • Synonyms

    • Methyl iritone
    • 67801-29-0
    • 3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one
    • EINECS 267-149-3
    • (E)-3-methyl-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
    • 3-Buten-2-one, 3-methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-
    • DTXSID60867338
    • 3-M-4-(TMC)B cpd
    • SCHEMBL2861209
    • DTXCID60815531
    • PBKBMLILZYXPBO-CSKARUKUSA-N
    • 267-149-3

  • Applications

    3-Methyl-4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one (CAS 67801-29-0) is commonly used in the fragrance industry as a fragrance ingredient (aroma chemical) and as a synthetic building block for related perfume components. It may also find applications in cosmetics and personal care as a scent ingredient, and in household products such as air fresheners and cleaners to impart a distinct aroma. Additionally, it can serve as an intermediate in industrial manufacturing for fragrance synthesis and may be evaluated for use in flavor/aroma formulations where a similar note profile is desirable. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 729.72
    methanol 493.95
    isopropanol 837.21
    water 0.38
    ethyl acetate 871.74
    n-propanol 659.51
    acetone 809.66
    n-butanol 710.67
    acetonitrile 704.03
    DMF 726.58
    toluene 775.97
    isobutanol 543.11
    1,4-dioxane 1643.07
    methyl acetate 695.68
    THF 2044.68
    2-butanone 868.35
    n-pentanol 373.37
    sec-butanol 594.83
    n-hexane 169.26
    ethylene glycol 47.64
    NMP 587.18
    cyclohexane 267.89
    DMSO 362.94
    n-butyl acetate 731.39
    n-octanol 277.04
    chloroform 1888.36
    n-propyl acetate 380.2
    acetic acid 271.49
    dichloromethane 1534.36
    cyclohexanone 1095.34
    propylene glycol 108.54
    isopropyl acetate 565.83
    DMAc 548.36
    2-ethoxyethanol 334.12
    isopentanol 637.83
    n-heptane 104.89
    ethyl formate 343.46
    1,2-dichloroethane 895.27
    n-hexanol 756.57
    2-methoxyethanol 581.06
    isobutyl acetate 287.7
    tetrachloromethane 336.63
    n-pentyl acetate 359.67
    transcutol 1593.62
    n-heptanol 281.78
    ethylbenzene 332.91
    MIBK 470.05
    2-propoxyethanol 779.58
    tert-butanol 963.18
    MTBE 1127.11
    2-butoxyethanol 387.87
    propionic acid 283.8
    o-xylene 398.18
    formic acid 55.22
    diethyl ether 1173.67
    m-xylene 536.46
    p-xylene 381.25
    chlorobenzene 610.26
    dimethyl carbonate 178.67
    n-octane 48.59
    formamide 91.32
    cyclopentanone 1087.14
    2-pentanone 763.51
    anisole 490.23
    cyclopentyl methyl ether 913.62
    gamma-butyrolactone 857.51
    1-methoxy-2-propanol 604.54
    pyridine 937.09
    3-pentanone 542.7
    furfural 593.4
    n-dodecane 32.4
    diethylene glycol 344.74
    diisopropyl ether 347.69
    tert-amyl alcohol 606.37
    acetylacetone 604.88
    n-hexadecane 38.37
    acetophenone 359.02
    methyl propionate 507.25
    isopentyl acetate 620.13
    trichloroethylene 1543.74
    n-nonanol 239.32
    cyclohexanol 654.29
    benzyl alcohol 323.79
    2-ethylhexanol 384.91
    isooctanol 228.24
    dipropyl ether 472.12
    1,2-dichlorobenzene 474.16
    ethyl lactate 148.29
    propylene carbonate 485.91
    n-methylformamide 250.28
    2-pentanol 552.13
    n-pentane 167.6
    1-propoxy-2-propanol 600.42
    1-methoxy-2-propyl acetate 571.11
    2-(2-methoxypropoxy) propanol 346.06
    mesitylene 311.56
    ε-caprolactone 825.98
    p-cymene 205.47
    epichlorohydrin 1169.73
    1,1,1-trichloroethane 1094.77
    2-aminoethanol 147.89
    morpholine-4-carbaldehyde 741.08
    sulfolane 642.1
    2,2,4-trimethylpentane 76.21
    2-methyltetrahydrofuran 1602.3
    n-hexyl acetate 544.46
    isooctane 71.35
    2-(2-butoxyethoxy)ethanol 506.83
    sec-butyl acetate 319.91
    tert-butyl acetate 574.86
    decalin 108.03
    glycerin 121.82
    diglyme 827.26
    acrylic acid 188.4
    isopropyl myristate 204.37
    n-butyric acid 565.15
    acetyl acetate 392.54
    di(2-ethylhexyl) phthalate 174.18
    ethyl propionate 350.85
    nitromethane 435.57
    1,2-diethoxyethane 747.38
    benzonitrile 481.87
    trioctyl phosphate 131.24
    1-bromopropane 826.02
    gamma-valerolactone 1075.7
    n-decanol 172.53
    triethyl phosphate 157.93
    4-methyl-2-pentanol 324.25
    propionitrile 650.46
    vinylene carbonate 425.82
    1,1,2-trichlorotrifluoroethane 466.23
    DMS 348.47
    cumene 219.16
    2-octanol 211.22
    2-hexanone 440.42
    octyl acetate 254.9
    limonene 306.22
    1,2-dimethoxyethane 685.32
    ethyl orthosilicate 168.82
    tributyl phosphate 159.23
    diacetone alcohol 473.66
    N,N-dimethylaniline 305.04
    acrylonitrile 509.75
    aniline 587.29
    1,3-propanediol 290.0
    bromobenzene 702.12
    dibromomethane 1152.39
    1,1,2,2-tetrachloroethane 1159.67
    2-methyl-cyclohexyl acetate 316.64
    tetrabutyl urea 184.0
    diisobutyl methanol 220.63
    2-phenylethanol 420.63
    styrene 374.51
    dioctyl adipate 237.89
    dimethyl sulfate 216.33
    ethyl butyrate 397.16
    methyl lactate 171.88
    butyl lactate 238.26
    diethyl carbonate 240.79
    propanediol butyl ether 339.56
    triethyl orthoformate 268.98
    p-tert-butyltoluene 214.73
    methyl 4-tert-butylbenzoate 332.6
    morpholine 1669.49
    tert-butylamine 689.87
    n-dodecanol 129.95
    dimethoxymethane 637.29
    ethylene carbonate 380.87
    cyrene 271.4
    2-ethoxyethyl acetate 493.71
    2-ethylhexyl acetate 472.36
    1,2,4-trichlorobenzene 529.7
    4-methylpyridine 1086.62
    dibutyl ether 389.93
    2,6-dimethyl-4-heptanol 220.63
    DEF 587.6
    dimethyl isosorbide 574.31
    tetrachloroethylene 713.68
    eugenol 293.89
    triacetin 379.35
    span 80 321.45
    1,4-butanediol 102.53
    1,1-dichloroethane 1268.87
    2-methyl-1-pentanol 373.28
    methyl formate 193.4
    2-methyl-1-butanol 554.86
    n-decane 60.97
    butyronitrile 757.94
    3,7-dimethyl-1-octanol 282.81
    1-chlorooctane 238.62
    1-chlorotetradecane 87.0
    n-nonane 61.79
    undecane 42.5
    tert-butylcyclohexane 109.62
    cyclooctane 94.13
    cyclopentanol 561.25
    tetrahydropyran 1823.87
    tert-amyl methyl ether 610.57
    2,5,8-trioxanonane 507.92
    1-hexene 460.99
    2-isopropoxyethanol 298.62
    2,2,2-trifluoroethanol 95.21
    methyl butyrate 421.35

    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