2,4,4-Trimethylcyclohex-2-en-1-one

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  • Identifiers

    CAS number
    13395-71-6

    Molecular formula
    C9H14O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Mint 59.34%
    Tobacco 55.42%
    Woody 52.4%
    Camphoreous 51.94%
    Sweet 50.3%
    Herbal 44.4%
    Hay 37.53%
    Musty 32.25%
    Phenolic 31.92%
    Tea 31.46%

     

    Flavor
    Woody 62.66%
    Tobacco 50.56%
    Camphor 42.46%
    Minty 41.95%
    Herbal 40.9%
    Phenolic 40.24%
    Sweet 39.42%
    Spicy 35.51%
    Dry 32.41%
    Powdery 28.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.8 (weak base)

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    189°C

    Flash point

    • 66.69 ˚C est.

  • Synonyms

    • 2,4,4-trimethylcyclohex-2-en-1-one
    • 13395-71-6
    • 2,4,4-trimethylcyclohex-2-enone
    • 2-Cyclohexen-1-one,2,4,4-trimethyl-
    • 2,4,4-TRIMETHYL-2-CYCLOHEXEN-1-ONE
    • DTXSID30408196
    • ghl.PD_Mitscher_leg0.89
    • MFCD00075569
    • SCHEMBL857299
    • DTXCID80359048
    • VIBRIVSJBYFUNF-UHFFFAOYSA-N
    • 2,4,4-trimethyl-2-cyclohexenone
    • NAA39571
    • AKOS006229663
    • AS-43461
    • DB-121857
    • CS-0132034
    • EN300-98928
    • 890-625-2

  • Applications

    2,4,4-Trimethylcyclohex-2-en-1-one (CAS 13395-71-6) is commonly used as a fragrance ingredient with a musk/green character, employed in perfumery and cosmetics. It functions as an odorant and, within appropriate formulations, as a limited fragrance fixative in personal care products such as fragrances, shower gels, lotions, and creams; it may also serve as a precursor or intermediate in the synthesis of other aroma compounds. In addition, it can be incorporated into household and cleaning products to impart or modulate aroma, and in industrial manufacturing it may be used as a fragrance intermediate or precursor in coatings, inks, and adhesives where odor contribution is desired. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 398.79
    methanol 434.06
    isopropanol 331.87
    water 2.23
    ethyl acetate 399.78
    n-propanol 331.69
    acetone 287.02
    n-butanol 321.6
    acetonitrile 312.19
    DMF 370.63
    toluene 233.9
    isobutanol 235.54
    1,4-dioxane 591.34
    methyl acetate 345.38
    THF 604.97
    2-butanone 315.99
    n-pentanol 195.27
    sec-butanol 258.86
    n-hexane 70.8
    ethylene glycol 87.15
    NMP 256.55
    cyclohexane 60.68
    DMSO 177.36
    n-butyl acetate 324.67
    n-octanol 204.39
    chloroform 785.77
    n-propyl acetate 175.59
    acetic acid 210.64
    dichloromethane 526.07
    cyclohexanone 326.82
    propylene glycol 116.74
    isopropyl acetate 245.83
    DMAc 303.86
    2-ethoxyethanol 247.44
    isopentanol 283.78
    n-heptane 55.12
    ethyl formate 189.39
    1,2-dichloroethane 306.45
    n-hexanol 430.36
    2-methoxyethanol 421.5
    isobutyl acetate 132.54
    tetrachloromethane 164.6
    n-pentyl acetate 179.48
    transcutol 944.0
    n-heptanol 195.04
    ethylbenzene 145.89
    MIBK 207.12
    2-propoxyethanol 530.17
    tert-butanol 384.83
    MTBE 334.24
    2-butoxyethanol 286.23
    propionic acid 208.52
    o-xylene 152.88
    formic acid 101.09
    diethyl ether 380.99
    m-xylene 200.34
    p-xylene 172.72
    chlorobenzene 245.24
    dimethyl carbonate 116.47
    n-octane 24.41
    formamide 111.31
    cyclopentanone 350.48
    2-pentanone 293.95
    anisole 257.8
    cyclopentyl methyl ether 316.61
    gamma-butyrolactone 376.37
    1-methoxy-2-propanol 371.17
    pyridine 319.56
    3-pentanone 223.41
    furfural 343.32
    n-dodecane 20.29
    diethylene glycol 318.61
    diisopropyl ether 145.91
    tert-amyl alcohol 280.85
    acetylacetone 262.48
    n-hexadecane 22.93
    acetophenone 189.82
    methyl propionate 265.9
    isopentyl acetate 274.18
    trichloroethylene 561.97
    n-nonanol 170.5
    cyclohexanol 213.48
    benzyl alcohol 166.01
    2-ethylhexanol 225.46
    isooctanol 148.24
    dipropyl ether 231.79
    1,2-dichlorobenzene 228.27
    ethyl lactate 104.67
    propylene carbonate 240.31
    n-methylformamide 199.35
    2-pentanol 239.52
    n-pentane 62.43
    1-propoxy-2-propanol 369.25
    1-methoxy-2-propyl acetate 318.61
    2-(2-methoxypropoxy) propanol 242.75
    mesitylene 133.95
    ε-caprolactone 315.27
    p-cymene 108.51
    epichlorohydrin 434.93
    1,1,1-trichloroethane 418.1
    2-aminoethanol 181.84
    morpholine-4-carbaldehyde 401.67
    sulfolane 277.23
    2,2,4-trimethylpentane 35.77
    2-methyltetrahydrofuran 428.97
    n-hexyl acetate 297.26
    isooctane 36.72
    2-(2-butoxyethoxy)ethanol 349.02
    sec-butyl acetate 158.65
    tert-butyl acetate 260.18
    decalin 49.31
    glycerin 137.73
    diglyme 509.08
    acrylic acid 158.78
    isopropyl myristate 114.88
    n-butyric acid 292.83
    acetyl acetate 209.57
    di(2-ethylhexyl) phthalate 98.41
    ethyl propionate 180.43
    nitromethane 293.62
    1,2-diethoxyethane 362.59
    benzonitrile 226.3
    trioctyl phosphate 76.78
    1-bromopropane 273.51
    gamma-valerolactone 461.08
    n-decanol 124.02
    triethyl phosphate 94.27
    4-methyl-2-pentanol 169.81
    propionitrile 290.03
    vinylene carbonate 225.52
    1,1,2-trichlorotrifluoroethane 284.19
    DMS 198.59
    cumene 109.84
    2-octanol 131.94
    2-hexanone 189.01
    octyl acetate 142.23
    limonene 141.27
    1,2-dimethoxyethane 362.55
    ethyl orthosilicate 101.88
    tributyl phosphate 90.68
    diacetone alcohol 272.15
    N,N-dimethylaniline 171.19
    acrylonitrile 279.82
    aniline 220.46
    1,3-propanediol 247.93
    bromobenzene 258.91
    dibromomethane 391.43
    1,1,2,2-tetrachloroethane 452.77
    2-methyl-cyclohexyl acetate 157.64
    tetrabutyl urea 107.83
    diisobutyl methanol 131.68
    2-phenylethanol 250.43
    styrene 156.99
    dioctyl adipate 131.04
    dimethyl sulfate 134.96
    ethyl butyrate 199.44
    methyl lactate 129.79
    butyl lactate 145.96
    diethyl carbonate 132.3
    propanediol butyl ether 239.83
    triethyl orthoformate 144.15
    p-tert-butyltoluene 116.64
    methyl 4-tert-butylbenzoate 196.4
    morpholine 585.97
    tert-butylamine 289.37
    n-dodecanol 91.83
    dimethoxymethane 314.2
    ethylene carbonate 198.1
    cyrene 161.77
    2-ethoxyethyl acetate 262.12
    2-ethylhexyl acetate 221.07
    1,2,4-trichlorobenzene 250.7
    4-methylpyridine 356.11
    dibutyl ether 196.9
    2,6-dimethyl-4-heptanol 131.68
    DEF 265.24
    dimethyl isosorbide 329.99
    tetrachloroethylene 312.88
    eugenol 192.57
    triacetin 206.85
    span 80 209.81
    1,4-butanediol 92.83
    1,1-dichloroethane 405.68
    2-methyl-1-pentanol 185.95
    methyl formate 143.95
    2-methyl-1-butanol 229.97
    n-decane 34.83
    butyronitrile 318.19
    3,7-dimethyl-1-octanol 196.46
    1-chlorooctane 127.09
    1-chlorotetradecane 53.21
    n-nonane 33.35
    undecane 25.68
    tert-butylcyclohexane 56.1
    cyclooctane 30.57
    cyclopentanol 199.28
    tetrahydropyran 462.1
    tert-amyl methyl ether 249.69
    2,5,8-trioxanonane 327.58
    1-hexene 183.82
    2-isopropoxyethanol 201.3
    2,2,2-trifluoroethanol 97.49
    methyl butyrate 196.15

    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