1,1-Dibutoxy-3-methylbutane

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  • Identifiers

    CAS number
    13112-69-1

    Molecular formula
    C13H28O2

    SMILES
    CCCCOC(CC(C)C)OCCCC

  • Odor profile

    Fragrance
    Green 94.4%
    Alcoholic 71.97%
    Cognac 69.63%
    Fermented 66.33%
    Ethereal 65.34%
    Fruity 56.72%
    Apple 51.57%
    Cocoa 51.41%
    Malty 47.79%
    Oily 36.54%

     

    Flavor
    Fruity 69.45%
    Green 63.09%
    Tropical 34.35%
    Herbal 32.2%
    Mushroom 29.64%
    Earthy 29.37%
    Oily 28.59%
    Ethereal 27.68%
    Fatty 27.56%
    Pineapple 27.51%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.36 (neutral)

    Molecular weight
    216.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    229°C

    Flash point

    • 83.98 ˚C est.

  • Synonyms

    • Butane, 1,1-dibutoxy-3-methyl-
    • 13112-69-1
    • 1,1-DIBUTOXY-3-METHYLBUTANE
    • isovaleraldehyde dibutylacetal
    • isovaleraldehyde dibutyl acetal
    • SCHEMBL7527943
    • DTXSID20539786
    • F87058
    • Q63399316

  • Applications

    1,1-Dibutoxy-3-methylbutane is primarily used as an acetal-type intermediate in organic synthesis, particularly for protecting carbonyl groups in reaction sequences; it can also function as a solvent or co-solvent in industrial processing for coatings, inks, and adhesives, owing to its stability and ability to dissolve nonpolar components; it serves as a precursor to more complex acetal derivatives and may be employed as an intermediate in cleaning formulations or solvent diluents in industrial formulations; usage scope may depend on local regulations and formulation limits, but it is commonly considered as a precursor intermediate in chemical manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9651.5
    methanol 6242.36
    isopropanol 11495.97
    water 1.61
    ethyl acetate 11622.17
    n-propanol 9700.22
    acetone 14159.48
    n-butanol 11005.14
    acetonitrile 7931.09
    DMF 7100.13
    toluene 5830.43
    isobutanol 9763.42
    1,4-dioxane 13459.49
    methyl acetate 7147.96
    THF 17744.28
    2-butanone 9730.68
    n-pentanol 7548.51
    sec-butanol 11854.28
    n-hexane 11574.38
    ethylene glycol 723.01
    NMP 7609.61
    cyclohexane 20953.4
    DMSO 8173.23
    n-butyl acetate 15512.01
    n-octanol 6665.82
    chloroform 33326.95
    n-propyl acetate 8727.86
    acetic acid 9490.68
    dichloromethane 23611.27
    cyclohexanone 21990.5
    propylene glycol 1726.83
    isopropyl acetate 8723.04
    DMAc 5724.42
    2-ethoxyethanol 4797.09
    isopentanol 10711.39
    n-heptane 9612.94
    ethyl formate 6349.07
    1,2-dichloroethane 14380.77
    n-hexanol 10618.12
    2-methoxyethanol 6565.11
    isobutyl acetate 5907.47
    tetrachloromethane 8643.58
    n-pentyl acetate 9221.86
    transcutol 12442.69
    n-heptanol 5429.51
    ethylbenzene 4117.39
    MIBK 6337.06
    2-propoxyethanol 6954.71
    tert-butanol 14993.47
    MTBE 13880.36
    2-butoxyethanol 5248.38
    propionic acid 6742.95
    o-xylene 3942.0
    formic acid 1322.09
    diethyl ether 12907.43
    m-xylene 3634.15
    p-xylene 6531.1
    chlorobenzene 8808.34
    dimethyl carbonate 1814.97
    n-octane 3334.88
    formamide 1563.83
    cyclopentanone 14221.0
    2-pentanone 10702.25
    anisole 4389.33
    cyclopentyl methyl ether 11280.21
    gamma-butyrolactone 11906.29
    1-methoxy-2-propanol 6087.89
    pyridine 11738.23
    3-pentanone 7464.52
    furfural 8156.65
    n-dodecane 1606.17
    diethylene glycol 2840.55
    diisopropyl ether 5949.33
    tert-amyl alcohol 13673.81
    acetylacetone 8360.99
    n-hexadecane 1895.51
    acetophenone 4535.7
    methyl propionate 5744.54
    isopentyl acetate 12352.2
    trichloroethylene 24267.64
    n-nonanol 5489.83
    cyclohexanol 16119.15
    benzyl alcohol 3734.71
    2-ethylhexanol 8903.03
    isooctanol 4829.15
    dipropyl ether 11752.8
    1,2-dichlorobenzene 7406.42
    ethyl lactate 2402.63
    propylene carbonate 8525.68
    n-methylformamide 3686.05
    2-pentanol 10339.28
    n-pentane 7381.59
    1-propoxy-2-propanol 8019.88
    1-methoxy-2-propyl acetate 5794.45
    2-(2-methoxypropoxy) propanol 3260.49
    mesitylene 2908.82
    ε-caprolactone 15293.55
    p-cymene 3547.47
    epichlorohydrin 12168.43
    1,1,1-trichloroethane 21645.32
    2-aminoethanol 2130.12
    morpholine-4-carbaldehyde 6708.21
    sulfolane 11266.72
    2,2,4-trimethylpentane 2780.45
    2-methyltetrahydrofuran 17174.86
    n-hexyl acetate 12006.46
    isooctane 2091.86
    2-(2-butoxyethoxy)ethanol 4739.82
    sec-butyl acetate 6290.4
    tert-butyl acetate 7992.85
    decalin 4774.46
    glycerin 1665.22
    diglyme 9030.29
    acrylic acid 4456.34
    isopropyl myristate 4169.72
    n-butyric acid 15348.24
    acetyl acetate 6635.78
    di(2-ethylhexyl) phthalate 2240.54
    ethyl propionate 6659.37
    nitromethane 9678.89
    1,2-diethoxyethane 8901.77
    benzonitrile 7014.42
    trioctyl phosphate 2252.48
    1-bromopropane 15077.95
    gamma-valerolactone 13702.69
    n-decanol 3692.25
    triethyl phosphate 2898.27
    4-methyl-2-pentanol 5320.54
    propionitrile 7700.53
    vinylene carbonate 6754.11
    1,1,2-trichlorotrifluoroethane 8519.08
    DMS 4233.06
    cumene 3056.8
    2-octanol 5285.58
    2-hexanone 8973.5
    octyl acetate 4824.13
    limonene 6839.77
    1,2-dimethoxyethane 11090.01
    ethyl orthosilicate 3129.23
    tributyl phosphate 3093.06
    diacetone alcohol 5763.85
    N,N-dimethylaniline 3262.18
    acrylonitrile 5966.14
    aniline 5384.28
    1,3-propanediol 4541.81
    bromobenzene 10537.0
    dibromomethane 20894.06
    1,1,2,2-tetrachloroethane 23091.2
    2-methyl-cyclohexyl acetate 5675.6
    tetrabutyl urea 3593.39
    diisobutyl methanol 5120.51
    2-phenylethanol 4006.86
    styrene 5058.63
    dioctyl adipate 4509.46
    dimethyl sulfate 2364.8
    ethyl butyrate 8902.02
    methyl lactate 2210.15
    butyl lactate 5102.45
    diethyl carbonate 4973.52
    propanediol butyl ether 4404.9
    triethyl orthoformate 6230.64
    p-tert-butyltoluene 3260.94
    methyl 4-tert-butylbenzoate 3800.02
    morpholine 14746.3
    tert-butylamine 12456.58
    n-dodecanol 2839.54
    dimethoxymethane 4719.36
    ethylene carbonate 7466.33
    cyrene 2256.39
    2-ethoxyethyl acetate 6160.98
    2-ethylhexyl acetate 10244.67
    1,2,4-trichlorobenzene 7638.36
    4-methylpyridine 12116.94
    dibutyl ether 12684.61
    2,6-dimethyl-4-heptanol 5120.51
    DEF 9032.09
    dimethyl isosorbide 4776.18
    tetrachloroethylene 16871.04
    eugenol 2995.48
    triacetin 5455.35
    span 80 4493.43
    1,4-butanediol 1894.3
    1,1-dichloroethane 19396.09
    2-methyl-1-pentanol 7209.25
    methyl formate 2903.59
    2-methyl-1-butanol 9791.33
    n-decane 3429.02
    butyronitrile 12212.76
    3,7-dimethyl-1-octanol 6266.91
    1-chlorooctane 7188.69
    1-chlorotetradecane 2607.33
    n-nonane 4186.91
    undecane 2196.4
    tert-butylcyclohexane 3980.91
    cyclooctane 5820.17
    cyclopentanol 12055.44
    tetrahydropyran 23883.07
    tert-amyl methyl ether 8946.25
    2,5,8-trioxanonane 4698.01
    1-hexene 15004.03
    2-isopropoxyethanol 4150.84
    2,2,2-trifluoroethanol 2411.82
    methyl butyrate 10214.23

    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