3,3-Dimethyl-2-butanone

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  • Identifiers

    CAS number
    75-97-8

    Molecular formula
    C6H12O

    SMILES
    CC(=O)C(C)(C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Camphoreous 58.52%
    Ethereal 51.15%
    Mint 50.53%
    Ketonic 50.45%
    Herbal 43.16%
    Fruity 41.11%
    Pungent 34.29%
    Fresh 33.68%
    Solvent 28.2%
    Fermented 25.53%

     

    Flavor
    Green 42.39%
    Pungent 41.97%
    Camphor 38.42%
    Fruity 34.02%
    Herbal 31.19%
    Earthy 30.44%
    Woody 30.34%
    Ethereal 29.97%
    Solvent 26.8%
    Citrus 25.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    9.13 (weak base)

    Molecular weight
    100.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -52.5 °C

    Boiling point

    • 106.1 °C

    Flash point

    • 14.99 ˚C est.
    • 23 °C
    • 5 °C (41 °F) - closed cup

    Solubility expt.

    • Soluble in ethanol, ether, acetone, carbon tetrachloride
    • Sol in water (2.44% at 15 °C); soluble in alcohol, ether, acetone
    • In water, 1.9X10+4 mg/L at 25 °C

  • Synonyms

    • Pinacolone
    • 75-97-8
    • 3,3-DIMETHYL-2-BUTANONE
    • Pinacolin
    • 3,3-dimethylbutan-2-one
    • tert-Butyl methyl ketone
    • Pinacoline
    • 2-Butanone, 3,3-dimethyl-
    • t-Butyl methyl ketone
    • Methyl tert-butyl ketone
    • Methyl t-butyl ketone
    • Pinakolin
    • 1,1,1-Trimethylacetone
    • 2,2-Dimethylbutanone
    • 3,3-Dimethylbutanone
    • 2,2-Dimethyl-3-butanone
    • Ketone, tert-butyl methyl
    • Ketone, t-butyl methyl
    • Pinakolin [German]
    • 3,3-Dimethyl-butan-2-one
    • Methyltert-butyl ketone
    • NSC 935
    • HSDB 5210
    • EINECS 200-920-4
    • methyl-t-butylketone
    • BRN 1209331
    • DTXSID5021752
    • AI3-03075
    • NSC-935
    • 3U1AAG3528
    • PINACOLONE [MI]
    • DTXCID801752
    • 1,1-Dimethylethyl methyl ketone
    • MFCD00008846
    • 3,3-DIMETHYL-2-BUTANONE [HSDB]
    • UNII-3U1AAG3528
    • t-butylmethylketone
    • methyl tbutyl ketone
    • 2,2Dimethylbutanone
    • 3,3Dimethylbutanone
    • tButyl methyl ketone
    • Ketone, tbutyl methyl
    • 1,1-Trimethylacetone
    • 2,2Dimethyl3butanone
    • 3,3Dimethyl2butanone
    • Pinacolone (3,3-Dimethyl-2-butanone)
    • tert-C4H9COCH3
    • tertbutyl methyl ketone
    • a,a,a-Trimethylacetone
    • Methyl tertbutyl ketone
    • 1,1,1Trimethylacetone
    • tert-butyl-methyl ketone
    • Ketone, tertbutyl methyl
    • 2-Butanone,3-dimethyl-
    • 2Butanone, 3,3dimethyl
    • SCHEMBL43148
    • NSC935
    • CHEMBL3183565
    • CHEBI:197349
    • 3,3-Dimethyl-2-butanone, 98%
    • alpha,alpha,alpha--trimethylacetone
    • WLN: 1X1&1&V1
    • Tox21_200060
    • GEO-02795
    • STL134907
    • AKOS000118891
    • FS-4025
    • CAS-75-97-8
    • NCGC00248508-01
    • NCGC00257614-01
    • D0692
    • NS00037744
    • Q222983
    • 3,3-Dimethylbutan-2-one, Methyl t-butyl ketone, Pinacolin, Pinacolone, tert-Butyl methyl ketone

  • Applications

    3,3-Dimethyl-2-butanone (CAS 75-97-8) is a versatile synthetic intermediate used in the manufacture of pharmaceuticals and agrochemicals. In perfumery and flavor applications, it is used as an odorant or fragrance intermediate. It can function as a solvent or processing aid in coatings, inks, and other chemical manufacturing steps. It also serves as a building block for specialty polymers or plastic formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1340.78
    methanol 1499.37
    isopropanol 1189.45
    water 80.94
    ethyl acetate 919.82
    n-propanol 972.22
    acetone 1014.26
    n-butanol 849.46
    acetonitrile 1352.78
    DMF 1100.27
    toluene 309.67
    isobutanol 744.32
    1,4-dioxane 957.98
    methyl acetate 1082.9
    THF 1015.28
    2-butanone 889.4
    n-pentanol 524.22
    sec-butanol 1076.6
    n-hexane 248.37
    ethylene glycol 368.62
    NMP 880.82
    cyclohexane 164.7
    DMSO 532.77
    n-butyl acetate 417.37
    n-octanol 437.87
    chloroform 2497.0
    n-propyl acetate 413.9
    acetic acid 1280.8
    dichloromethane 1528.08
    cyclohexanone 672.23
    propylene glycol 597.15
    isopropyl acetate 563.85
    DMAc 1134.52
    2-ethoxyethanol 666.44
    isopentanol 658.72
    n-heptane 153.75
    ethyl formate 586.64
    1,2-dichloroethane 699.47
    n-hexanol 624.03
    2-methoxyethanol 1103.89
    isobutyl acetate 270.31
    tetrachloromethane 808.98
    n-pentyl acetate 347.33
    transcutol 1243.66
    n-heptanol 454.8
    ethylbenzene 250.96
    MIBK 395.22
    2-propoxyethanol 733.27
    tert-butanol 1311.64
    MTBE 870.98
    2-butoxyethanol 603.83
    propionic acid 1018.65
    o-xylene 272.57
    formic acid 641.62
    diethyl ether 718.85
    m-xylene 246.53
    p-xylene 407.1
    chlorobenzene 439.47
    dimethyl carbonate 290.09
    n-octane 80.8
    formamide 864.74
    cyclopentanone 823.19
    2-pentanone 603.51
    anisole 464.04
    cyclopentyl methyl ether 510.62
    gamma-butyrolactone 957.65
    1-methoxy-2-propanol 912.49
    pyridine 741.17
    3-pentanone 513.98
    furfural 885.27
    n-dodecane 51.33
    diethylene glycol 517.24
    diisopropyl ether 298.83
    tert-amyl alcohol 1196.4
    acetylacetone 666.26
    n-hexadecane 54.73
    acetophenone 422.0
    methyl propionate 659.69
    isopentyl acetate 384.95
    trichloroethylene 1432.11
    n-nonanol 392.78
    cyclohexanol 545.85
    benzyl alcohol 372.62
    2-ethylhexanol 387.18
    isooctanol 358.18
    dipropyl ether 385.56
    1,2-dichlorobenzene 432.82
    ethyl lactate 288.67
    propylene carbonate 660.86
    n-methylformamide 939.97
    2-pentanol 686.27
    n-pentane 213.91
    1-propoxy-2-propanol 571.74
    1-methoxy-2-propyl acetate 426.11
    2-(2-methoxypropoxy) propanol 476.17
    mesitylene 181.37
    ε-caprolactone 717.56
    p-cymene 188.29
    epichlorohydrin 873.51
    1,1,1-trichloroethane 1320.72
    2-aminoethanol 750.05
    morpholine-4-carbaldehyde 934.57
    sulfolane 739.55
    2,2,4-trimethylpentane 130.68
    2-methyltetrahydrofuran 906.63
    n-hexyl acetate 560.59
    isooctane 87.66
    2-(2-butoxyethoxy)ethanol 605.38
    sec-butyl acetate 338.07
    tert-butyl acetate 556.96
    decalin 120.15
    glycerin 584.15
    diglyme 937.42
    acrylic acid 827.66
    isopropyl myristate 231.71
    n-butyric acid 1009.12
    acetyl acetate 643.1
    di(2-ethylhexyl) phthalate 201.65
    ethyl propionate 422.52
    nitromethane 1541.71
    1,2-diethoxyethane 456.77
    benzonitrile 465.25
    trioctyl phosphate 158.36
    1-bromopropane 570.04
    gamma-valerolactone 1000.04
    n-decanol 275.41
    triethyl phosphate 199.47
    4-methyl-2-pentanol 397.87
    propionitrile 826.94
    vinylene carbonate 594.45
    1,1,2-trichlorotrifluoroethane 981.7
    DMS 372.48
    cumene 215.72
    2-octanol 339.49
    2-hexanone 430.92
    octyl acetate 297.37
    limonene 249.43
    1,2-dimethoxyethane 847.68
    ethyl orthosilicate 214.24
    tributyl phosphate 171.41
    diacetone alcohol 647.93
    N,N-dimethylaniline 373.11
    acrylonitrile 923.78
    aniline 466.37
    1,3-propanediol 781.28
    bromobenzene 406.85
    dibromomethane 1045.22
    1,1,2,2-tetrachloroethane 1255.13
    2-methyl-cyclohexyl acetate 312.57
    tetrabutyl urea 200.76
    diisobutyl methanol 229.26
    2-phenylethanol 381.72
    styrene 275.55
    dioctyl adipate 268.58
    dimethyl sulfate 385.38
    ethyl butyrate 375.25
    methyl lactate 417.81
    butyl lactate 307.3
    diethyl carbonate 282.26
    propanediol butyl ether 534.05
    triethyl orthoformate 278.76
    p-tert-butyltoluene 202.84
    methyl 4-tert-butylbenzoate 442.31
    morpholine 1090.16
    tert-butylamine 967.31
    n-dodecanol 194.64
    dimethoxymethane 583.78
    ethylene carbonate 482.73
    cyrene 357.81
    2-ethoxyethyl acetate 404.08
    2-ethylhexyl acetate 307.6
    1,2,4-trichlorobenzene 513.78
    4-methylpyridine 748.46
    dibutyl ether 365.12
    2,6-dimethyl-4-heptanol 229.26
    DEF 707.32
    dimethyl isosorbide 573.74
    tetrachloroethylene 930.1
    eugenol 404.54
    triacetin 476.36
    span 80 468.93
    1,4-butanediol 335.14
    1,1-dichloroethane 1260.04
    2-methyl-1-pentanol 488.31
    methyl formate 616.73
    2-methyl-1-butanol 674.07
    n-decane 98.6
    butyronitrile 785.67
    3,7-dimethyl-1-octanol 384.31
    1-chlorooctane 266.72
    1-chlorotetradecane 104.37
    n-nonane 101.79
    undecane 67.29
    tert-butylcyclohexane 145.93
    cyclooctane 73.39
    cyclopentanol 674.28
    tetrahydropyran 767.44
    tert-amyl methyl ether 657.96
    2,5,8-trioxanonane 592.23
    1-hexene 462.91
    2-isopropoxyethanol 512.64
    2,2,2-trifluoroethanol 701.3
    methyl butyrate 513.88

    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