1,1-Di-isobutoxy-3-methylbutane

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  • Identifiers

    CAS number
    13439-98-0

    Molecular formula
    C13H28O2

    SMILES
    CC(C)CC(OCC(C)C)OCC(C)C

  • Odor profile

    Fragrance
    Green 95.43%
    Alcoholic 82.01%
    Fermented 77.23%
    Cocoa 71.88%
    Ethereal 69.01%
    Malty 66.18%
    Cognac 60.45%
    Apple 30.77%
    Oily 27.2%
    Nutty 27.05%

     

    Flavor
    Fruity 53.98%
    Green 52.86%
    Tropical 31.68%
    Ethereal 27.35%
    Fermented 25.81%
    Oily 24.06%
    Earthy 22.64%
    Pineapple 22.0%
    Yeasty 21.83%
    Vegetable 21.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.02 (weak base)

    Molecular weight
    216.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point

    • 79.88 ˚C est.

  • Synonyms

    • 1,1-Di-isobutoxy-3-methylbutane
    • 13439-98-0
    • 3-Methyl-1,1-bis(2-methylpropoxy)butane
    • EINECS 236-577-2
    • H8F660V8EX
    • DTXSID30158684
    • ISOVALERALDEHYDE DIISOBUTYL ACETAL
    • ISOVALERALDEHYDE, DIISOBUTYL ACETAL
    • BUTANE, 3-METHYL-1,1-BIS(2-METHYLPROPOXY)
    • Butane,3-methyl-1,1-bis(2-methylpropoxy)-
    • UNII-H8F660V8EX
    • DTXCID6081175
    • SCHEMBL13387287
    • XQJQKXSIFKNEPF-UHFFFAOYSA-N
    • NS00021611
    • Q27279763
    • 236-577-2

  • Applications

    1,1-Di-isobutoxy-3-methylbutane (CAS 13439-98-0) is primarily used as a non-polar solvent and processing aid in industrial manufacturing, suitable for dissolving resins, coatings, and polymeric components, and it can serve as a solvent or medium in organic syntheses. In coatings, inks, and adhesives, it helps control evaporation and film-formation characteristics, while in polymer and plastics processing it acts as a processing solvent. The compound may be evaluated for fragrance-related applications as a solvent or fixative, and can appear in cleaning formulations as a specialty solvent for residue removal, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2698.81
    methanol 1798.42
    isopropanol 3101.83
    water 3.91
    ethyl acetate 3286.5
    n-propanol 2859.32
    acetone 3446.83
    n-butanol 3383.54
    acetonitrile 1867.79
    DMF 2421.52
    toluene 2598.29
    isobutanol 3113.84
    1,4-dioxane 4455.27
    methyl acetate 2507.13
    THF 5622.93
    2-butanone 3175.53
    n-pentanol 2632.38
    sec-butanol 3754.89
    n-hexane 4702.52
    ethylene glycol 344.48
    NMP 2895.24
    cyclohexane 6998.21
    DMSO 1871.79
    n-butyl acetate 5583.88
    n-octanol 3142.79
    chloroform 12089.66
    n-propyl acetate 2934.82
    acetic acid 3528.53
    dichloromethane 6934.53
    cyclohexanone 6628.34
    propylene glycol 727.65
    isopropyl acetate 3115.13
    DMAc 2687.97
    2-ethoxyethanol 2000.36
    isopentanol 3774.13
    n-heptane 4374.41
    ethyl formate 2011.81
    1,2-dichloroethane 4515.56
    n-hexanol 4689.03
    2-methoxyethanol 2370.22
    isobutyl acetate 2582.55
    tetrachloromethane 4177.47
    n-pentyl acetate 3823.66
    transcutol 5279.61
    n-heptanol 2937.5
    ethylbenzene 2307.1
    MIBK 2417.84
    2-propoxyethanol 3242.82
    tert-butanol 4493.36
    MTBE 5318.72
    2-butoxyethanol 3080.39
    propionic acid 2545.26
    o-xylene 2141.13
    formic acid 682.18
    diethyl ether 3709.93
    m-xylene 2002.7
    p-xylene 3982.66
    chlorobenzene 3251.36
    dimethyl carbonate 837.32
    n-octane 1714.12
    formamide 618.59
    cyclopentanone 4422.76
    2-pentanone 3049.18
    anisole 2053.72
    cyclopentyl methyl ether 4270.42
    gamma-butyrolactone 3959.33
    1-methoxy-2-propanol 2187.43
    pyridine 3443.01
    3-pentanone 2508.81
    furfural 3160.37
    n-dodecane 913.12
    diethylene glycol 1443.47
    diisopropyl ether 2632.31
    tert-amyl alcohol 4950.19
    acetylacetone 2855.99
    n-hexadecane 1021.69
    acetophenone 2212.69
    methyl propionate 1977.7
    isopentyl acetate 5675.84
    trichloroethylene 8352.72
    n-nonanol 2787.64
    cyclohexanol 5400.64
    benzyl alcohol 1623.52
    2-ethylhexanol 4268.16
    isooctanol 2692.59
    dipropyl ether 4450.93
    1,2-dichlorobenzene 3050.6
    ethyl lactate 1228.46
    propylene carbonate 3486.45
    n-methylformamide 1271.19
    2-pentanol 3340.76
    n-pentane 2868.38
    1-propoxy-2-propanol 3612.91
    1-methoxy-2-propyl acetate 2855.38
    2-(2-methoxypropoxy) propanol 1959.52
    mesitylene 1736.23
    ε-caprolactone 5599.12
    p-cymene 2200.41
    epichlorohydrin 4171.32
    1,1,1-trichloroethane 8016.06
    2-aminoethanol 831.31
    morpholine-4-carbaldehyde 2897.83
    sulfolane 3902.26
    2,2,4-trimethylpentane 1697.28
    2-methyltetrahydrofuran 5531.91
    n-hexyl acetate 4959.24
    isooctane 1314.95
    2-(2-butoxyethoxy)ethanol 2730.07
    sec-butyl acetate 2737.95
    tert-butyl acetate 3417.57
    decalin 2804.68
    glycerin 803.24
    diglyme 4687.46
    acrylic acid 1789.78
    isopropyl myristate 2099.67
    n-butyric acid 4814.19
    acetyl acetate 2468.62
    di(2-ethylhexyl) phthalate 1281.53
    ethyl propionate 2469.9
    nitromethane 2979.8
    1,2-diethoxyethane 3490.29
    benzonitrile 2606.76
    trioctyl phosphate 1243.09
    1-bromopropane 4486.55
    gamma-valerolactone 4733.22
    n-decanol 1971.44
    triethyl phosphate 1617.61
    4-methyl-2-pentanol 2250.61
    propionitrile 2099.79
    vinylene carbonate 2751.83
    1,1,2-trichlorotrifluoroethane 3723.96
    DMS 2034.83
    cumene 2013.44
    2-octanol 2678.07
    2-hexanone 3221.11
    octyl acetate 2387.04
    limonene 3565.51
    1,2-dimethoxyethane 4173.52
    ethyl orthosilicate 1863.67
    tributyl phosphate 1618.51
    diacetone alcohol 2471.65
    N,N-dimethylaniline 1907.64
    acrylonitrile 1830.12
    aniline 1920.67
    1,3-propanediol 1641.06
    bromobenzene 3690.29
    dibromomethane 6362.73
    1,1,2,2-tetrachloroethane 8419.92
    2-methyl-cyclohexyl acetate 3240.46
    tetrabutyl urea 1799.85
    diisobutyl methanol 2877.05
    2-phenylethanol 2158.6
    styrene 2286.19
    dioctyl adipate 2222.08
    dimethyl sulfate 1065.36
    ethyl butyrate 3628.77
    methyl lactate 967.26
    butyl lactate 2556.39
    diethyl carbonate 2384.4
    propanediol butyl ether 2424.34
    triethyl orthoformate 3181.61
    p-tert-butyltoluene 2094.75
    methyl 4-tert-butylbenzoate 2249.68
    morpholine 4429.44
    tert-butylamine 4023.97
    n-dodecanol 1584.48
    dimethoxymethane 1743.26
    ethylene carbonate 2975.12
    cyrene 1337.22
    2-ethoxyethyl acetate 2721.18
    2-ethylhexyl acetate 4743.77
    1,2,4-trichlorobenzene 3358.18
    4-methylpyridine 4133.46
    dibutyl ether 4777.33
    2,6-dimethyl-4-heptanol 2877.05
    DEF 3098.62
    dimethyl isosorbide 2805.79
    tetrachloroethylene 6511.36
    eugenol 1794.45
    triacetin 2608.65
    span 80 2411.87
    1,4-butanediol 882.2
    1,1-dichloroethane 5895.02
    2-methyl-1-pentanol 2847.41
    methyl formate 1106.34
    2-methyl-1-butanol 3466.01
    n-decane 1776.24
    butyronitrile 3247.31
    3,7-dimethyl-1-octanol 3261.95
    1-chlorooctane 3169.83
    1-chlorotetradecane 1398.76
    n-nonane 2092.63
    undecane 1150.72
    tert-butylcyclohexane 2577.91
    cyclooctane 2706.87
    cyclopentanol 3816.23
    tetrahydropyran 6459.65
    tert-amyl methyl ether 4110.48
    2,5,8-trioxanonane 2593.33
    1-hexene 5280.33
    2-isopropoxyethanol 1885.4
    2,2,2-trifluoroethanol 1215.63
    methyl butyrate 3673.77

    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