2,2,4,4-Tetramethylhexan-3-one

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  • Identifiers

    CAS number
    20669-05-0

    Molecular formula
    C10H20O

    SMILES
    CCC(C)(C)C(=O)C(C)(C)C

  • Odor profile

    Fragrance
    Herbal 57.95%
    Camphoreous 51.77%
    Mint 40.37%
    Fresh 37.93%
    Woody 34.48%
    Citrus 33.15%
    Pine 29.61%
    Fruity 28.04%
    Ethereal 26.7%
    Earthy 26.35%

     

    Flavor
    Green 49.58%
    Camphor 32.3%
    Pungent 31.58%
    Woody 29.77%
    Herbal 29.25%
    Earthy 28.48%
    Musty 24.15%
    Citrus 22.27%
    Blackberry 21.01%
    Green pepper 20.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    9.37 (weak base)

    Molecular weight
    156.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    167°C

    Flash point

    • 51.44 ˚C est.

  • Synonyms

    • 2,2,4,4-tetramethylhexan-3-one
    • 20669-05-0
    • NSC-899
    • NSC899
    • tert-Amyl tert-butyl ketone
    • 65G56END3J
    • SCHEMBL13172935
    • DTXSID60277115
    • HOOFDCOHJNVWRB-UHFFFAOYSA-N
    • tert-Butyl 1,1-dimethylpropyl ketone
    • 3-Hexanone, 2,2,4,4-tetramethyl-
    • 2,4,4-TETRAMETHYL-3-HEXANONE
    • 2,2,4,4-TETRAMETHYL-3-HEXANONE

  • Applications

    2,2,4,4-Tetramethylhexan-3-one (CAS 20669-05-0) is primarily used in fragrance-related applications as an odorant/fragrance ingredient in perfumery; it may be formulated into cosmetics and personal care products to contribute scent. It can appear in household products such as cleaners and air fresheners as a fragrance additive. In industrial manufacturing, it is often evaluated as an intermediate in the synthesis of fragrance compounds and can serve as a specialty solvent/processing aid in fragrance formulation work.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2608.37
    methanol 3273.7
    isopropanol 3028.35
    water 32.52
    ethyl acetate 3661.0
    n-propanol 3084.77
    acetone 3470.1
    n-butanol 3103.44
    acetonitrile 3709.28
    DMF 3988.86
    toluene 3378.84
    isobutanol 3265.15
    1,4-dioxane 4714.92
    methyl acetate 3151.03
    THF 5325.93
    2-butanone 3491.67
    n-pentanol 2083.81
    sec-butanol 3575.88
    n-hexane 2844.45
    ethylene glycol 626.45
    NMP 4272.48
    cyclohexane 3491.24
    DMSO 1646.89
    n-butyl acetate 3946.98
    n-octanol 2807.69
    chloroform 11548.68
    n-propyl acetate 2394.09
    acetic acid 2380.51
    dichloromethane 7355.49
    cyclohexanone 6309.89
    propylene glycol 937.9
    isopropyl acetate 2993.1
    DMAc 3389.5
    2-ethoxyethanol 1869.92
    isopentanol 2956.86
    n-heptane 2116.61
    ethyl formate 2357.33
    1,2-dichloroethane 4326.42
    n-hexanol 3915.93
    2-methoxyethanol 2958.83
    isobutyl acetate 2084.59
    tetrachloromethane 4621.82
    n-pentyl acetate 3001.97
    transcutol 3562.77
    n-heptanol 2439.2
    ethylbenzene 2385.87
    MIBK 2708.71
    2-propoxyethanol 3405.46
    tert-butanol 4068.35
    MTBE 4745.86
    2-butoxyethanol 2383.76
    propionic acid 2436.87
    o-xylene 2668.08
    formic acid 1010.37
    diethyl ether 4130.56
    m-xylene 2896.16
    p-xylene 3379.81
    chlorobenzene 3495.1
    dimethyl carbonate 1368.25
    n-octane 936.57
    formamide 1020.75
    cyclopentanone 5085.8
    2-pentanone 3426.07
    anisole 2571.92
    cyclopentyl methyl ether 4987.68
    gamma-butyrolactone 5241.02
    1-methoxy-2-propanol 2629.37
    pyridine 3548.67
    3-pentanone 2983.48
    furfural 4048.29
    n-dodecane 500.34
    diethylene glycol 1654.38
    diisopropyl ether 2564.37
    tert-amyl alcohol 4191.61
    acetylacetone 2886.73
    n-hexadecane 574.77
    acetophenone 2304.22
    methyl propionate 2691.83
    isopentyl acetate 3892.23
    trichloroethylene 8106.61
    n-nonanol 2158.13
    cyclohexanol 4607.02
    benzyl alcohol 1732.56
    2-ethylhexanol 3214.78
    isooctanol 2069.85
    dipropyl ether 3480.8
    1,2-dichlorobenzene 3496.45
    ethyl lactate 1174.09
    propylene carbonate 3559.78
    n-methylformamide 2172.38
    2-pentanol 3088.84
    n-pentane 2109.37
    1-propoxy-2-propanol 3084.42
    1-methoxy-2-propyl acetate 2771.02
    2-(2-methoxypropoxy) propanol 1438.23
    mesitylene 2210.63
    ε-caprolactone 4913.64
    p-cymene 2029.22
    epichlorohydrin 4849.77
    1,1,1-trichloroethane 7721.12
    2-aminoethanol 1227.21
    morpholine-4-carbaldehyde 3930.82
    sulfolane 4682.77
    2,2,4-trimethylpentane 1222.93
    2-methyltetrahydrofuran 5560.89
    n-hexyl acetate 4247.02
    isooctane 997.23
    2-(2-butoxyethoxy)ethanol 1912.67
    sec-butyl acetate 2083.63
    tert-butyl acetate 3320.21
    decalin 1630.88
    glycerin 1087.7
    diglyme 3705.01
    acrylic acid 1930.66
    isopropyl myristate 1394.32
    n-butyric acid 3632.39
    acetyl acetate 2225.03
    di(2-ethylhexyl) phthalate 978.01
    ethyl propionate 2376.48
    nitromethane 3677.04
    1,2-diethoxyethane 2600.4
    benzonitrile 2982.29
    trioctyl phosphate 921.95
    1-bromopropane 3866.08
    gamma-valerolactone 5580.88
    n-decanol 1421.69
    triethyl phosphate 1218.08
    4-methyl-2-pentanol 2020.78
    propionitrile 3422.51
    vinylene carbonate 3196.85
    1,1,2-trichlorotrifluoroethane 3756.08
    DMS 2183.19
    cumene 1895.25
    2-octanol 2238.98
    2-hexanone 2660.93
    octyl acetate 1744.65
    limonene 2938.15
    1,2-dimethoxyethane 3547.1
    ethyl orthosilicate 1361.9
    tributyl phosphate 1124.73
    diacetone alcohol 2505.64
    N,N-dimethylaniline 2008.76
    acrylonitrile 3236.12
    aniline 2462.02
    1,3-propanediol 1734.83
    bromobenzene 3817.42
    dibromomethane 5851.85
    1,1,2,2-tetrachloroethane 7888.7
    2-methyl-cyclohexyl acetate 2242.18
    tetrabutyl urea 1287.08
    diisobutyl methanol 1839.35
    2-phenylethanol 2239.54
    styrene 2294.57
    dioctyl adipate 1462.01
    dimethyl sulfate 1778.59
    ethyl butyrate 2659.0
    methyl lactate 1294.6
    butyl lactate 1824.72
    diethyl carbonate 1683.07
    propanediol butyl ether 1913.8
    triethyl orthoformate 2013.25
    p-tert-butyltoluene 2068.62
    methyl 4-tert-butylbenzoate 2158.2
    morpholine 4562.74
    tert-butylamine 3751.76
    n-dodecanol 1020.56
    dimethoxymethane 2854.16
    ethylene carbonate 2905.05
    cyrene 1312.78
    2-ethoxyethyl acetate 2403.19
    2-ethylhexyl acetate 3354.97
    1,2,4-trichlorobenzene 3536.6
    4-methylpyridine 4715.78
    dibutyl ether 2894.99
    2,6-dimethyl-4-heptanol 1839.35
    DEF 3704.57
    dimethyl isosorbide 2660.29
    tetrachloroethylene 6081.2
    eugenol 1709.53
    triacetin 2019.91
    span 80 1515.91
    1,4-butanediol 839.89
    1,1-dichloroethane 5876.3
    2-methyl-1-pentanol 2146.3
    methyl formate 2030.45
    2-methyl-1-butanol 3293.43
    n-decane 1006.6
    butyronitrile 3798.23
    3,7-dimethyl-1-octanol 2343.01
    1-chlorooctane 2519.69
    1-chlorotetradecane 814.49
    n-nonane 1193.01
    undecane 677.94
    tert-butylcyclohexane 1750.68
    cyclooctane 1705.59
    cyclopentanol 3906.47
    tetrahydropyran 5756.42
    tert-amyl methyl ether 4055.32
    2,5,8-trioxanonane 2063.32
    1-hexene 3975.26
    2-isopropoxyethanol 1623.92
    2,2,2-trifluoroethanol 1328.66
    methyl butyrate 3059.74

    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