Cyclohexanone, 3,3-dimethyl-

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  • Identifiers

    CAS number
    2979-19-3

    Molecular formula
    C8H14O

    SMILES
    CC1(CCCC(=O)C1)C

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Mint 68.85%
    Camphoreous 66.13%
    Woody 60.57%
    Tobacco 56.56%
    Sweet 51.77%
    Herbal 49.24%
    Cooling 40.38%
    Musty 40.13%
    Ketonic 39.19%
    Earthy 35.5%

     

    Flavor
    Fruity 58.67%
    Woody 51.86%
    Sweet 45.24%
    Tobacco 45.17%
    Camphor 43.13%
    Minty 42.54%
    Herbal 39.56%
    Musty 35.45%
    Green 34.87%
    Earthy 33.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.26 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    177°C

    Flash point

    • 54.73 ˚C est.

  • Synonyms

    • 3,3-Dimethylcyclohexanone
    • 2979-19-3
    • Cyclohexanone, 3,3-dimethyl-
    • DTXSID6062753
    • EC 628-905-1
    • RefChem:580731
    • DTXCID7038072
    • 628-905-1
    • 3,3-dimethylcyclohexan-1-one
    • 3,3-Dimethylcyclohexane-1-one
    • MFCD00040178
    • 3,3-Dimethyl-cyclohexanone
    • A6PJL95QHU
    • SCHEMBL8749
    • SCHEMBL27957
    • orb2939972
    • 3,3-dimethyl-cyclohexan-1-one
    • SCHEMBL11566187
    • SCHEMBL29103266
    • ZVJQBBYAVPAFLX-UHFFFAOYSA-
    • 3,3-Dimethylcyclohexanone, 90%
    • BBL102145
    • STL555944
    • AKOS015842162
    • FD29427
    • GS-3690
    • SB12145
    • HY-79034
    • DB-014208
    • DB-151014
    • CS-0010863
    • D3495
    • NS00005555
    • EN300-72418
    • F14897
    • F208729
    • InChI=1/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3
    • 2979-19-3

  • Applications

    Cyclohexanone, 3,3-dimethyl- (CAS 2979-19-3) is primarily used as an industrial intermediate and solvent. It serves as a building block for the synthesis of cyclic ketone derivatives and fragrance intermediates in the fragrance industry, and may be used as a precursor for aroma-related compounds in flavor/fragrance applications. It functions as a solvent or processing aid in coatings, inks, and adhesives, helping to dissolve resins and facilitate material processing. It also serves as a synthetic intermediate in pharmaceutical and agrochemical research, and can be explored for specialty polymer monomer development or crosslinking formulations. Its use as a solvent in cleaning formulations and cosmetic formulations is recognized, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 537.15
    methanol 740.12
    isopropanol 407.37
    water 7.13
    ethyl acetate 376.44
    n-propanol 440.71
    acetone 402.97
    n-butanol 391.4
    acetonitrile 402.92
    DMF 310.46
    toluene 159.15
    isobutanol 308.81
    1,4-dioxane 716.48
    methyl acetate 349.97
    THF 869.11
    2-butanone 353.85
    n-pentanol 226.5
    sec-butanol 345.05
    n-hexane 141.18
    ethylene glycol 145.53
    NMP 451.06
    cyclohexane 161.23
    DMSO 225.75
    n-butyl acetate 390.82
    n-octanol 284.41
    chloroform 1172.96
    n-propyl acetate 199.1
    acetic acid 702.32
    dichloromethane 627.45
    cyclohexanone 525.29
    propylene glycol 219.29
    isopropyl acetate 244.65
    DMAc 269.39
    2-ethoxyethanol 247.96
    isopentanol 305.25
    n-heptane 122.94
    ethyl formate 221.37
    1,2-dichloroethane 341.02
    n-hexanol 568.9
    2-methoxyethanol 456.44
    isobutyl acetate 164.59
    tetrachloromethane 208.66
    n-pentyl acetate 231.36
    transcutol 1214.41
    n-heptanol 257.4
    ethylbenzene 107.33
    MIBK 208.94
    2-propoxyethanol 612.67
    tert-butanol 461.29
    MTBE 356.85
    2-butoxyethanol 329.07
    propionic acid 472.91
    o-xylene 131.11
    formic acid 248.33
    diethyl ether 398.76
    m-xylene 145.83
    p-xylene 147.02
    chlorobenzene 258.59
    dimethyl carbonate 105.28
    n-octane 43.83
    formamide 177.05
    cyclopentanone 511.37
    2-pentanone 300.84
    anisole 190.36
    cyclopentyl methyl ether 423.67
    gamma-butyrolactone 625.19
    1-methoxy-2-propanol 381.19
    pyridine 361.46
    3-pentanone 232.61
    furfural 467.42
    n-dodecane 34.85
    diethylene glycol 395.53
    diisopropyl ether 162.71
    tert-amyl alcohol 354.87
    acetylacetone 295.06
    n-hexadecane 38.35
    acetophenone 168.31
    methyl propionate 250.26
    isopentyl acetate 343.11
    trichloroethylene 652.02
    n-nonanol 238.15
    cyclohexanol 376.21
    benzyl alcohol 158.24
    2-ethylhexanol 304.9
    isooctanol 191.68
    dipropyl ether 310.62
    1,2-dichlorobenzene 244.86
    ethyl lactate 124.56
    propylene carbonate 389.52
    n-methylformamide 247.19
    2-pentanol 284.89
    n-pentane 118.1
    1-propoxy-2-propanol 469.27
    1-methoxy-2-propyl acetate 354.09
    2-(2-methoxypropoxy) propanol 303.3
    mesitylene 112.35
    ε-caprolactone 496.8
    p-cymene 117.68
    epichlorohydrin 491.61
    1,1,1-trichloroethane 475.78
    2-aminoethanol 284.06
    morpholine-4-carbaldehyde 467.13
    sulfolane 485.35
    2,2,4-trimethylpentane 58.67
    2-methyltetrahydrofuran 605.88
    n-hexyl acetate 416.33
    isooctane 51.94
    2-(2-butoxyethoxy)ethanol 454.36
    sec-butyl acetate 163.98
    tert-butyl acetate 285.42
    decalin 70.82
    glycerin 267.1
    diglyme 601.57
    acrylic acid 379.63
    isopropyl myristate 154.7
    n-butyric acid 502.57
    acetyl acetate 274.66
    di(2-ethylhexyl) phthalate 134.86
    ethyl propionate 184.0
    nitromethane 562.6
    1,2-diethoxyethane 374.38
    benzonitrile 252.46
    trioctyl phosphate 107.35
    1-bromopropane 305.36
    gamma-valerolactone 641.22
    n-decanol 170.96
    triethyl phosphate 111.51
    4-methyl-2-pentanol 178.99
    propionitrile 332.61
    vinylene carbonate 331.39
    1,1,2-trichlorotrifluoroethane 424.74
    DMS 241.9
    cumene 95.95
    2-octanol 169.81
    2-hexanone 223.75
    octyl acetate 195.51
    limonene 187.51
    1,2-dimethoxyethane 367.42
    ethyl orthosilicate 115.41
    tributyl phosphate 136.03
    diacetone alcohol 299.97
    N,N-dimethylaniline 131.82
    acrylonitrile 325.11
    aniline 219.65
    1,3-propanediol 313.6
    bromobenzene 252.15
    dibromomethane 471.28
    1,1,2,2-tetrachloroethane 596.44
    2-methyl-cyclohexyl acetate 214.0
    tetrabutyl urea 151.96
    diisobutyl methanol 165.77
    2-phenylethanol 267.43
    styrene 112.67
    dioctyl adipate 184.83
    dimethyl sulfate 142.21
    ethyl butyrate 237.15
    methyl lactate 158.44
    butyl lactate 205.35
    diethyl carbonate 157.05
    propanediol butyl ether 338.17
    triethyl orthoformate 178.84
    p-tert-butyltoluene 119.63
    methyl 4-tert-butylbenzoate 228.38
    morpholine 680.71
    tert-butylamine 355.45
    n-dodecanol 127.61
    dimethoxymethane 246.53
    ethylene carbonate 292.28
    cyrene 195.59
    2-ethoxyethyl acetate 277.64
    2-ethylhexyl acetate 274.76
    1,2,4-trichlorobenzene 291.7
    4-methylpyridine 322.5
    dibutyl ether 270.85
    2,6-dimethyl-4-heptanol 165.77
    DEF 271.63
    dimethyl isosorbide 394.87
    tetrachloroethylene 391.77
    eugenol 209.37
    triacetin 298.4
    span 80 317.39
    1,4-butanediol 122.07
    1,1-dichloroethane 476.18
    2-methyl-1-pentanol 190.96
    methyl formate 192.27
    2-methyl-1-butanol 291.05
    n-decane 61.15
    butyronitrile 350.07
    3,7-dimethyl-1-octanol 263.49
    1-chlorooctane 182.24
    1-chlorotetradecane 72.67
    n-nonane 62.91
    undecane 44.36
    tert-butylcyclohexane 74.41
    cyclooctane 65.54
    cyclopentanol 355.38
    tetrahydropyran 638.31
    tert-amyl methyl ether 273.06
    2,5,8-trioxanonane 401.85
    1-hexene 260.84
    2-isopropoxyethanol 209.24
    2,2,2-trifluoroethanol 229.73
    methyl butyrate 215.43

    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