2,4,4-Trimethylcyclopentanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4694-12-6

    Molecular formula
    C8H14O

    SMILES
    CC1CC(CC1=O)(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Camphoreous 67.23%
    Mint 67.02%
    Herbal 66.54%
    Woody 51.2%
    Tobacco 50.74%
    Cooling 41.83%
    Citrus 40.41%
    Earthy 37.91%
    Ketonic 36.48%
    Fresh 36.19%

     

    Flavor
    Woody 59.74%
    Fruity 52.74%
    Tobacco 51.11%
    Herbal 50.2%
    Sweet 49.98%
    Camphor 46.69%
    Minty 44.14%
    Musty 38.42%
    Green 35.73%
    Phenolic 33.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.9 (neutral)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    168°C

    Flash point

    • 47.55 ˚C est.

  • Synonyms

    • 2,4,4-Trimethylcyclopentanone
    • 4694-12-6
    • 2,4,4-Trimethylcyclopentan-1-one
    • Cyclopentanone, 2,4,4-trimethyl-
    • IRJ0Q2WNHK
    • arylsulfonamide 11c
    • UNII-IRJ0Q2WNHK
    • DTXSID40871094
    • EINECS 225-155-3
    • RefChem:81984
    • DTXCID80818766
    • (+-)-2,4,4-TRIMETHYLCYCLOPENTANONE
    • 2,4,4-TRIMETHYLCYCLOPENTANONE, (+-)-
    • OXTQEWUBDTVSFB-UHFFFAOYSA-N
    • MFCD00019313
    • SCHEMBL108518
    • SCHEMBL28103082
    • 1.1.3-Trimethylcyclopentanon-4
    • CHEBI:172014
    • 2,4,4-trimethyl-cyclopentan-1-one
    • AS-76751
    • DB-051409
    • CS-0214582
    • NS00048070
    • (+/-)-2,4,4-TRIMETHYLCYCLOPENTANONE
    • EN300-181020
    • 2,4,4-TRIMETHYLCYCLOPENTANONE, (+/-)-
    • Q27894777
    • 4694-12-6

  • Applications

    2,4,4-Trimethylcyclopentanone (CAS 4694-12-6) is primarily used as an intermediate in organic synthesis and is often considered a precursor for specialty chemical syntheses; in fragrance chemistry it may serve as a fragrance ingredient or as a starting point for related odor compounds; in cosmetics and personal care it can function as a solvent or carrier in formulations; in household products and cleaning formulations it can be used as a solvent or processing aid; in the field of polymers/plastics and coatings/inks it may be used as a monomer precursor or as an additive for resins and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1421.36
    methanol 1815.96
    isopropanol 1169.95
    water 40.87
    ethyl acetate 939.84
    n-propanol 1095.45
    acetone 980.36
    n-butanol 1002.3
    acetonitrile 1187.17
    DMF 717.3
    toluene 428.34
    isobutanol 857.36
    1,4-dioxane 1450.67
    methyl acetate 856.98
    THF 1653.87
    2-butanone 834.59
    n-pentanol 595.97
    sec-butanol 950.86
    n-hexane 342.03
    ethylene glycol 396.17
    NMP 879.46
    cyclohexane 347.09
    DMSO 430.37
    n-butyl acetate 865.21
    n-octanol 643.39
    chloroform 2673.4
    n-propyl acetate 486.88
    acetic acid 1753.64
    dichloromethane 1646.34
    cyclohexanone 1088.61
    propylene glycol 556.2
    isopropyl acetate 675.32
    DMAc 610.14
    2-ethoxyethanol 630.24
    isopentanol 856.21
    n-heptane 259.82
    ethyl formate 614.92
    1,2-dichloroethane 839.09
    n-hexanol 1185.22
    2-methoxyethanol 1132.91
    isobutyl acetate 385.64
    tetrachloromethane 670.81
    n-pentyl acetate 523.36
    transcutol 2081.54
    n-heptanol 562.38
    ethylbenzene 296.34
    MIBK 552.11
    2-propoxyethanol 1271.86
    tert-butanol 1225.49
    MTBE 947.51
    2-butoxyethanol 729.02
    propionic acid 1053.81
    o-xylene 337.61
    formic acid 739.44
    diethyl ether 950.87
    m-xylene 382.32
    p-xylene 420.42
    chlorobenzene 615.79
    dimethyl carbonate 278.73
    n-octane 93.08
    formamide 536.35
    cyclopentanone 1051.69
    2-pentanone 711.84
    anisole 502.57
    cyclopentyl methyl ether 922.98
    gamma-butyrolactone 1296.33
    1-methoxy-2-propanol 915.46
    pyridine 786.86
    3-pentanone 516.67
    furfural 1009.85
    n-dodecane 73.98
    diethylene glycol 861.26
    diisopropyl ether 453.7
    tert-amyl alcohol 965.5
    acetylacetone 722.4
    n-hexadecane 80.27
    acetophenone 412.41
    methyl propionate 574.07
    isopentyl acetate 806.98
    trichloroethylene 1611.29
    n-nonanol 512.49
    cyclohexanol 894.56
    benzyl alcohol 396.21
    2-ethylhexanol 667.65
    isooctanol 426.0
    dipropyl ether 643.59
    1,2-dichlorobenzene 569.57
    ethyl lactate 265.88
    propylene carbonate 860.82
    n-methylformamide 624.59
    2-pentanol 773.01
    n-pentane 299.43
    1-propoxy-2-propanol 898.76
    1-methoxy-2-propyl acetate 737.41
    2-(2-methoxypropoxy) propanol 552.03
    mesitylene 286.8
    ε-caprolactone 1051.4
    p-cymene 275.53
    epichlorohydrin 1219.25
    1,1,1-trichloroethane 1381.09
    2-aminoethanol 737.49
    morpholine-4-carbaldehyde 1013.75
    sulfolane 944.15
    2,2,4-trimethylpentane 161.29
    2-methyltetrahydrofuran 1347.92
    n-hexyl acetate 897.02
    isooctane 148.54
    2-(2-butoxyethoxy)ethanol 825.51
    sec-butyl acetate 418.99
    tert-butyl acetate 757.74
    decalin 179.65
    glycerin 615.77
    diglyme 1144.02
    acrylic acid 828.89
    isopropyl myristate 299.16
    n-butyric acid 1240.43
    acetyl acetate 709.76
    di(2-ethylhexyl) phthalate 257.58
    ethyl propionate 439.2
    nitromethane 1453.72
    1,2-diethoxyethane 750.09
    benzonitrile 596.29
    trioctyl phosphate 210.48
    1-bromopropane 732.74
    gamma-valerolactone 1295.07
    n-decanol 360.56
    triethyl phosphate 229.44
    4-methyl-2-pentanol 508.25
    propionitrile 833.72
    vinylene carbonate 730.05
    1,1,2-trichlorotrifluoroethane 995.04
    DMS 486.16
    cumene 256.38
    2-octanol 410.47
    2-hexanone 532.32
    octyl acetate 381.65
    limonene 404.19
    1,2-dimethoxyethane 876.21
    ethyl orthosilicate 246.47
    tributyl phosphate 264.74
    diacetone alcohol 690.11
    N,N-dimethylaniline 327.61
    acrylonitrile 795.87
    aniline 549.04
    1,3-propanediol 821.89
    bromobenzene 607.57
    dibromomethane 1175.37
    1,1,2,2-tetrachloroethane 1400.47
    2-methyl-cyclohexyl acetate 452.4
    tetrabutyl urea 275.73
    diisobutyl methanol 345.46
    2-phenylethanol 591.82
    styrene 304.68
    dioctyl adipate 337.92
    dimethyl sulfate 344.63
    ethyl butyrate 514.72
    methyl lactate 357.47
    butyl lactate 399.28
    diethyl carbonate 338.78
    propanediol butyl ether 696.69
    triethyl orthoformate 380.85
    p-tert-butyltoluene 275.83
    methyl 4-tert-butylbenzoate 478.08
    morpholine 1415.47
    tert-butylamine 931.26
    n-dodecanol 262.85
    dimethoxymethane 603.9
    ethylene carbonate 653.26
    cyrene 380.82
    2-ethoxyethyl acetate 580.2
    2-ethylhexyl acetate 613.0
    1,2,4-trichlorobenzene 665.94
    4-methylpyridine 794.97
    dibutyl ether 541.3
    2,6-dimethyl-4-heptanol 345.46
    DEF 610.46
    dimethyl isosorbide 745.7
    tetrachloroethylene 989.06
    eugenol 416.71
    triacetin 556.46
    span 80 541.48
    1,4-butanediol 331.18
    1,1-dichloroethane 1273.34
    2-methyl-1-pentanol 547.75
    methyl formate 533.2
    2-methyl-1-butanol 811.36
    n-decane 129.13
    butyronitrile 892.56
    3,7-dimethyl-1-octanol 600.75
    1-chlorooctane 393.69
    1-chlorotetradecane 151.32
    n-nonane 133.01
    undecane 93.78
    tert-butylcyclohexane 195.86
    cyclooctane 149.29
    cyclopentanol 851.73
    tetrahydropyran 1310.21
    tert-amyl methyl ether 700.33
    2,5,8-trioxanonane 695.06
    1-hexene 619.48
    2-isopropoxyethanol 525.49
    2,2,2-trifluoroethanol 711.43
    methyl butyrate 512.07

    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