4,6,6-Trimethylcyclohex-2-en-1-one

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C9H14O

    SMILES
    CC1CC(C(=O)C=C1)(C)C

    Retention indicies (RI)

    • Carbowax: 1646.0

  • Odor profile

    Mint 59.3%
    Herbal 56.03%
    Camphoreous 46.23%
    Tobacco 42.5%
    Woody 33.79%
    Citrus 32.24%
    Ketonic 31.34%
    Phenolic 30.83%
    Hay 29.54%
    Spicy 29.17%

    Scent© AI

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.47 (weak base)

    Molecular weight
    138.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point est.
    63.55 ˚C

  • Synonyms

    • SCHEMBL811287

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 404.12
    methanol 457.65
    isopropanol 305.31
    water 1.5
    ethyl acetate 456.09
    n-propanol 315.25
    acetone 354.66
    n-butanol 325.87
    acetonitrile 381.74
    DMF 365.96
    toluene 314.84
    isobutanol 249.14
    1,4-dioxane 655.52
    methyl acetate 385.0
    THF 897.3
    2-butanone 380.2
    n-pentanol 207.81
    sec-butanol 244.72
    n-hexane 107.23
    ethylene glycol 65.82
    NMP 350.33
    cyclohexane 101.19
    DMSO 210.22
    n-butyl acetate 509.1
    n-octanol 212.26
    chloroform 1089.49
    n-propyl acetate 252.15
    acetic acid 282.62
    dichloromethane 794.61
    cyclohexanone 487.9
    propylene glycol 87.82
    isopropyl acetate 299.66
    DMAc 283.8
    2-ethoxyethanol 251.44
    isopentanol 305.53
    n-heptane 74.52
    ethyl formate 248.61
    1,2-dichloroethane 475.48
    n-hexanol 468.87
    2-methoxyethanol 385.48
    isobutyl acetate 194.73
    tetrachloromethane 259.69
    n-pentyl acetate 253.65
    transcutol 1129.06
    n-heptanol 211.16
    ethylbenzene 181.41
    MIBK 271.64
    2-propoxyethanol 557.97
    tert-butanol 364.93
    MTBE 422.38
    2-butoxyethanol 313.03
    propionic acid 231.01
    o-xylene 204.17
    formic acid 113.79
    diethyl ether 463.88
    m-xylene 252.78
    p-xylene 225.12
    chlorobenzene 375.01
    dimethyl carbonate 132.37
    n-octane 31.73
    formamide 127.99
    cyclopentanone 523.84
    2-pentanone 365.99
    anisole 312.65
    cyclopentyl methyl ether 419.83
    gamma-butyrolactone 569.2
    1-methoxy-2-propanol 324.45
    pyridine 427.38
    3-pentanone 283.21
    furfural 486.43
    n-dodecane 23.82
    diethylene glycol 305.18
    diisopropyl ether 197.54
    tert-amyl alcohol 294.26
    acetylacetone 315.83
    n-hexadecane 27.31
    acetophenone 253.76
    methyl propionate 285.24
    isopentyl acetate 422.58
    trichloroethylene 884.36
    n-nonanol 183.12
    cyclohexanol 265.15
    benzyl alcohol 198.74
    2-ethylhexanol 270.97
    isooctanol 169.38
    dipropyl ether 292.93
    1,2-dichlorobenzene 349.13
    ethyl lactate 123.32
    propylene carbonate 357.31
    n-methylformamide 212.09
    2-pentanol 244.67
    n-pentane 86.25
    1-propoxy-2-propanol 411.23
    1-methoxy-2-propyl acetate 404.42
    2-(2-methoxypropoxy) propanol 276.14
    mesitylene 178.39
    ε-caprolactone 437.32
    p-cymene 146.25
    epichlorohydrin 629.71
    1,1,1-trichloroethane 605.3
    2-aminoethanol 154.32
    morpholine-4-carbaldehyde 453.64
    sulfolane 438.79
    2,2,4-trimethylpentane 52.35
    2-methyltetrahydrofuran 563.05
    n-hexyl acetate 387.72
    isooctane 55.56
    2-(2-butoxyethoxy)ethanol 391.06
    sec-butyl acetate 214.92
    tert-butyl acetate 344.71
    decalin 70.27
    glycerin 117.11
    diglyme 594.09
    acrylic acid 189.13
    isopropyl myristate 142.61
    n-butyric acid 361.0
    acetyl acetate 253.08
    di(2-ethylhexyl) phthalate 128.54
    ethyl propionate 231.83
    nitromethane 365.12
    1,2-diethoxyethane 477.32
    benzonitrile 339.03
    trioctyl phosphate 96.92
    1-bromopropane 370.5
    gamma-valerolactone 606.29
    n-decanol 130.01
    triethyl phosphate 120.23
    4-methyl-2-pentanol 188.52
    propionitrile 354.26
    vinylene carbonate 327.39
    1,1,2-trichlorotrifluoroethane 341.16
    DMS 254.73
    cumene 141.17
    2-octanol 147.11
    2-hexanone 269.06
    octyl acetate 175.19
    limonene 186.88
    1,2-dimethoxyethane 416.26
    ethyl orthosilicate 131.21
    tributyl phosphate 122.56
    diacetone alcohol 314.89
    N,N-dimethylaniline 205.92
    acrylonitrile 346.22
    aniline 272.65
    1,3-propanediol 224.37
    bromobenzene 409.09
    dibromomethane 569.61
    1,1,2,2-tetrachloroethane 655.78
    2-methyl-cyclohexyl acetate 218.08
    tetrabutyl urea 135.77
    diisobutyl methanol 160.73
    2-phenylethanol 301.07
    styrene 205.34
    dioctyl adipate 166.25
    dimethyl sulfate 163.95
    ethyl butyrate 285.42
    methyl lactate 130.83
    butyl lactate 188.47
    diethyl carbonate 182.15
    propanediol butyl ether 252.81
    triethyl orthoformate 194.8
    p-tert-butyltoluene 152.73
    methyl 4-tert-butylbenzoate 241.95
    morpholine 649.93
    tert-butylamine 291.34
    n-dodecanol 96.05
    dimethoxymethane 322.01
    ethylene carbonate 285.88
    cyrene 188.43
    2-ethoxyethyl acetate 337.12
    2-ethylhexyl acetate 339.73
    1,2,4-trichlorobenzene 371.55
    4-methylpyridine 487.57
    dibutyl ether 243.78
    2,6-dimethyl-4-heptanol 160.73
    DEF 321.1
    dimethyl isosorbide 411.7
    tetrachloroethylene 468.04
    eugenol 233.25
    triacetin 257.72
    span 80 240.7
    1,4-butanediol 91.06
    1,1-dichloroethane 566.85
    2-methyl-1-pentanol 215.31
    methyl formate 171.16
    2-methyl-1-butanol 255.55
    n-decane 41.35
    butyronitrile 402.49
    3,7-dimethyl-1-octanol 216.07
    1-chlorooctane 153.71
    1-chlorotetradecane 61.08
    n-nonane 41.77
    undecane 30.31
    tert-butylcyclohexane 75.13
    cyclooctane 48.82
    cyclopentanol 250.96
    tetrahydropyran 611.11
    tert-amyl methyl ether 290.28
    2,5,8-trioxanonane 379.79
    1-hexene 245.58
    2-isopropoxyethanol 219.77
    2,2,2-trifluoroethanol 117.11
    methyl butyrate 269.93

    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

Botanical

Name CAS Botanical Proportion
Angelica root (Finland) 4 8015-64-3 Angelica archangelica L. var. archangelica, fam. Apiaceae (Umbelliferae) 0.7%
Angelica root (Finland) 3 8015-64-3 Angelica archangelica L. var. sativa, fam. Apiaceae (Umbelliferae) 0.4%