2-Cyclohexen-1-one, 4,4-dimethyl-

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  • Identifiers

    CAS number
    1073-13-8

    Molecular formula
    C8H12O

    SMILES
    CC1(CCC(=O)C=C1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Mint 63.96%
    Tobacco 50.08%
    Woody 49.11%
    Camphoreous 47.82%
    Herbal 41.37%
    Ketonic 35.36%
    Sweet 34.46%
    Hay 32.55%
    Fruity 31.45%
    Phenolic 29.88%

     

    Flavor
    Minty 50.54%
    Woody 48.78%
    Tobacco 41.24%
    Phenolic 40.14%
    Herbal 38.33%
    Camphor 36.07%
    Fruity 35.54%
    Sweet 33.56%
    Spice 31.15%
    Spicy 29.84%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.45 (neutral)

    Molecular weight
    124.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    186°C

    Flash point

    • 63.07 ˚C est.

  • Synonyms

    • 4,4-Dimethyl-2-cyclohexen-1-one
    • 1073-13-8
    • 2-Cyclohexen-1-one, 4,4-dimethyl-
    • 4,4-Dimethyl-2-cyclohexenone
    • 10J1HF864Z
    • DTXSID70147996
    • RefChem:470861
    • DTXCID6070487
    • 672-151-6
    • 4,4-dimethylcyclohex-2-en-1-one
    • 4,4-dimethylcyclohex-2-enone
    • MFCD00009695
    • 4,4-Dimethylcyclohexenone
    • 4,4-dimethyl-2-cyclohexene-1-one
    • 4,4-dimethyl-cyclohex-2-en-1-one
    • SCHEMBL430665
    • UNII-10J1HF864Z
    • orb3023543
    • SCHEMBL9632057
    • 4,4-dimethyl-cyclohex-2-enone
    • 4,4-dimethyl-cyclohexen-1-one
    • SCHEMBL27726807
    • 4,4-Dimethyl-cyclohexene-1-one
    • 4,4-dimethyl-1-cyclohex-2-enone
    • 4,4-dimethylcyclohex- 2-en-1-one
    • 2-Cyclohexen-1-one,4,4-dimethyl-
    • BBL102646
    • CL3492
    • GEO-01169
    • STL556450
    • AKOS005259808
    • AC-7019
    • DS-14987
    • SY004731
    • 4,4-Dimethyl-2-cyclohexen-1-one, 97%
    • DB-008359
    • CS-0128266
    • D3852
    • EN300-129236
    • A801667
    • F013544
    • InChI=1/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H
    • 1073-13-8

  • Applications

    2-Cyclohexen-1-one, 4,4-dimethyl- (CAS 1073-13-8) is commonly used as an intermediate and building block in the synthesis of specialty chemicals within industrial manufacturing; in fragrance and perfumery it is often employed as a fragrance ingredient or odorant precursor; in cosmetics and personal care it may be used as an intermediate or fragrance-related additive; in polymers and plastics it can serve as a building block for specialty polymers or resins; in coatings and inks it can function as an intermediate for formulations or as a precursor to crosslinking systems; in pharmaceutical synthesis it may be evaluated as a synthetic intermediate depending on route and local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 232.25
    methanol 220.0
    isopropanol 213.96
    water 3.31
    ethyl acetate 289.55
    n-propanol 204.85
    acetone 204.83
    n-butanol 168.99
    acetonitrile 201.87
    DMF 307.74
    toluene 108.54
    isobutanol 142.84
    1,4-dioxane 276.93
    methyl acetate 304.02
    THF 289.28
    2-butanone 257.75
    n-pentanol 106.97
    sec-butanol 186.57
    n-hexane 21.56
    ethylene glycol 85.69
    NMP 148.57
    cyclohexane 19.48
    DMSO 157.8
    n-butyl acetate 157.49
    n-octanol 121.06
    chloroform 365.47
    n-propyl acetate 107.18
    acetic acid 103.51
    dichloromethane 226.38
    cyclohexanone 162.8
    propylene glycol 144.5
    isopropyl acetate 147.9
    DMAc 294.71
    2-ethoxyethanol 165.53
    isopentanol 138.29
    n-heptane 21.1
    ethyl formate 126.06
    1,2-dichloroethane 141.1
    n-hexanol 202.26
    2-methoxyethanol 293.16
    isobutyl acetate 74.79
    tetrachloromethane 62.63
    n-pentyl acetate 95.08
    transcutol 551.39
    n-heptanol 105.62
    ethylbenzene 76.33
    MIBK 111.39
    2-propoxyethanol 314.85
    tert-butanol 201.79
    MTBE 163.02
    2-butoxyethanol 183.18
    propionic acid 159.92
    o-xylene 76.81
    formic acid 62.96
    diethyl ether 168.25
    m-xylene 89.75
    p-xylene 88.55
    chlorobenzene 114.04
    dimethyl carbonate 101.42
    n-octane 12.25
    formamide 95.53
    cyclopentanone 191.27
    2-pentanone 177.31
    anisole 160.26
    cyclopentyl methyl ether 130.63
    gamma-butyrolactone 197.45
    1-methoxy-2-propanol 297.85
    pyridine 206.15
    3-pentanone 152.0
    furfural 190.97
    n-dodecane 11.71
    diethylene glycol 216.63
    diisopropyl ether 55.06
    tert-amyl alcohol 171.39
    acetylacetone 176.11
    n-hexadecane 12.93
    acetophenone 116.2
    methyl propionate 227.27
    isopentyl acetate 135.22
    trichloroethylene 271.2
    n-nonanol 102.0
    cyclohexanol 100.39
    benzyl alcohol 104.83
    2-ethylhexanol 112.85
    isooctanol 77.88
    dipropyl ether 99.85
    1,2-dichlorobenzene 102.98
    ethyl lactate 83.63
    propylene carbonate 126.89
    n-methylformamide 168.97
    2-pentanol 139.73
    n-pentane 19.0
    1-propoxy-2-propanol 237.77
    1-methoxy-2-propyl acetate 206.35
    2-(2-methoxypropoxy) propanol 170.67
    mesitylene 56.12
    ε-caprolactone 162.47
    p-cymene 53.42
    epichlorohydrin 231.78
    1,1,1-trichloroethane 173.71
    2-aminoethanol 156.24
    morpholine-4-carbaldehyde 253.09
    sulfolane 141.65
    2,2,4-trimethylpentane 13.99
    2-methyltetrahydrofuran 212.27
    n-hexyl acetate 162.34
    isooctane 12.98
    2-(2-butoxyethoxy)ethanol 229.27
    sec-butyl acetate 90.54
    tert-butyl acetate 134.61
    decalin 19.01
    glycerin 154.2
    diglyme 328.97
    acrylic acid 117.07
    isopropyl myristate 61.34
    n-butyric acid 180.03
    acetyl acetate 134.18
    di(2-ethylhexyl) phthalate 59.76
    ethyl propionate 130.5
    nitromethane 212.86
    1,2-diethoxyethane 184.84
    benzonitrile 118.44
    trioctyl phosphate 43.61
    1-bromopropane 114.88
    gamma-valerolactone 260.8
    n-decanol 77.17
    triethyl phosphate 58.95
    4-methyl-2-pentanol 88.74
    propionitrile 187.75
    vinylene carbonate 130.18
    1,1,2-trichlorotrifluoroethane 176.97
    DMS 152.34
    cumene 56.76
    2-octanol 74.24
    2-hexanone 109.3
    octyl acetate 82.45
    limonene 63.97
    1,2-dimethoxyethane 217.91
    ethyl orthosilicate 57.69
    tributyl phosphate 53.09
    diacetone alcohol 173.34
    N,N-dimethylaniline 102.07
    acrylonitrile 207.72
    aniline 133.18
    1,3-propanediol 178.99
    bromobenzene 114.67
    dibromomethane 168.67
    1,1,2,2-tetrachloroethane 232.66
    2-methyl-cyclohexyl acetate 83.04
    tetrabutyl urea 67.01
    diisobutyl methanol 70.14
    2-phenylethanol 153.61
    styrene 83.67
    dioctyl adipate 73.61
    dimethyl sulfate 107.78
    ethyl butyrate 112.3
    methyl lactate 134.91
    butyl lactate 101.15
    diethyl carbonate 86.76
    propanediol butyl ether 181.36
    triethyl orthoformate 79.37
    p-tert-butyltoluene 55.33
    methyl 4-tert-butylbenzoate 121.97
    morpholine 296.45
    tert-butylamine 125.44
    n-dodecanol 59.47
    dimethoxymethane 207.5
    ethylene carbonate 106.68
    cyrene 103.28
    2-ethoxyethyl acetate 157.9
    2-ethylhexyl acetate 106.52
    1,2,4-trichlorobenzene 123.13
    4-methylpyridine 205.5
    dibutyl ether 90.85
    2,6-dimethyl-4-heptanol 70.14
    DEF 177.66
    dimethyl isosorbide 212.72
    tetrachloroethylene 136.2
    eugenol 129.1
    triacetin 142.3
    span 80 141.01
    1,4-butanediol 70.28
    1,1-dichloroethane 202.71
    2-methyl-1-pentanol 96.48
    methyl formate 121.54
    2-methyl-1-butanol 130.49
    n-decane 18.51
    butyronitrile 155.7
    3,7-dimethyl-1-octanol 114.87
    1-chlorooctane 65.76
    1-chlorotetradecane 29.17
    n-nonane 17.42
    undecane 14.46
    tert-butylcyclohexane 21.3
    cyclooctane 10.75
    cyclopentanol 104.97
    tetrahydropyran 192.86
    tert-amyl methyl ether 121.96
    2,5,8-trioxanonane 223.23
    1-hexene 67.47
    2-isopropoxyethanol 129.74
    2,2,2-trifluoroethanol 64.79
    methyl butyrate 132.13

    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