1,1-Diethoxy-2-methylbutane

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    3658-94-4

    Molecular formula
    C9H20O2

    SMILES
    CCC(C)C(OCC)OCC

  • Odor profile

    Fragrance
    Green 91.21%
    Ethereal 83.44%
    Fruity 72.7%
    Alcoholic 68.74%
    Fermented 63.83%
    Cognac 60.45%
    Malty 47.59%
    Apple 46.87%
    Cocoa 40.58%
    Pungent 32.94%

     

    Flavor
    Fruity 74.21%
    Green 55.36%
    Sweet 40.74%
    Vegetable 33.41%
    Fatty 32.86%
    Tropical 31.74%
    Fruit 30.95%
    Earthy 30.12%
    Pineapple 29.42%
    Wine 28.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.32 (weak base)

    Molecular weight
    160.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    157°C

    Flash point

    • 39.39 ˚C est.

  • Synonyms

    • 1,1-Diethoxy-2-methylbutane
    • 3658-94-4
    • Butyraldehyde, 2-methyl-, diethyl acetal
    • DTXSID001019579
    • Butane, 1,1-diethoxy-2-methyl-
    • SCHEMBL10839192
    • DTXCID801477531
    • 2-methyl butyraldehyde diethyl acetal
    • AKOS037645237
    • AS-58982
    • NS00124273
    • D93065

  • Applications

    1,1-Diethoxy-2-methylbutane (CAS 3658-94-4) is a diethyl acetal that is base-stable yet acid-labile, making it useful as a carbonyl protecting group and a “masked” source of 2-methylbutanal; upon deprotection the liberated aldehyde can be directed into aldol, Wittig, reductive amination, or reduction to alcohol, enabling better control of reaction sequences and minimizing side reactions of free aldehydes. In flavor and fragrance work, this acetal can act as a storage-stable, metered intermediate to handle and dose the corresponding aldehyde, moderating harshness and improving odor longevity; it also serves as a building block toward aroma ingredients and agrochemical/pharmaceutical intermediates, and as a volatile, readily removable auxiliary in extraction–distillation or acid-triggered release steps; with broad solvent compatibility and controlled acid lability, it supports aldehyde preservation, process optimization, and controlled-release applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3483.02
    methanol 3361.82
    isopropanol 3604.54
    water 4.93
    ethyl acetate 3354.5
    n-propanol 3569.34
    acetone 3821.63
    n-butanol 3479.24
    acetonitrile 4314.09
    DMF 2888.3
    toluene 2567.86
    isobutanol 3259.88
    1,4-dioxane 5222.99
    methyl acetate 2949.14
    THF 5800.3
    2-butanone 3509.3
    n-pentanol 2840.08
    sec-butanol 4216.57
    n-hexane 2893.2
    ethylene glycol 508.24
    NMP 3417.66
    cyclohexane 4258.02
    DMSO 2950.67
    n-butyl acetate 4688.11
    n-octanol 2725.2
    chloroform 18367.63
    n-propyl acetate 2997.93
    acetic acid 3616.82
    dichloromethane 15327.23
    cyclohexanone 6660.88
    propylene glycol 948.75
    isopropyl acetate 2083.97
    DMAc 2670.34
    2-ethoxyethanol 2276.62
    isopentanol 2893.38
    n-heptane 2502.75
    ethyl formate 2691.46
    1,2-dichloroethane 6646.41
    n-hexanol 3671.73
    2-methoxyethanol 2779.01
    isobutyl acetate 1915.39
    tetrachloromethane 4526.01
    n-pentyl acetate 2928.8
    transcutol 3901.05
    n-heptanol 2127.49
    ethylbenzene 2025.78
    MIBK 1750.34
    2-propoxyethanol 2692.22
    tert-butanol 4120.58
    MTBE 3824.76
    2-butoxyethanol 2074.37
    propionic acid 2890.87
    o-xylene 1841.0
    formic acid 694.5
    diethyl ether 3949.31
    m-xylene 1580.59
    p-xylene 3029.27
    chlorobenzene 4428.32
    dimethyl carbonate 776.78
    n-octane 970.21
    formamide 930.71
    cyclopentanone 4792.34
    2-pentanone 2763.13
    anisole 2444.2
    cyclopentyl methyl ether 3438.18
    gamma-butyrolactone 4678.64
    1-methoxy-2-propanol 2220.22
    pyridine 5682.49
    3-pentanone 2268.57
    furfural 4305.14
    n-dodecane 609.93
    diethylene glycol 1323.54
    diisopropyl ether 1448.69
    tert-amyl alcohol 4172.19
    acetylacetone 2284.13
    n-hexadecane 684.33
    acetophenone 2276.41
    methyl propionate 2082.99
    isopentyl acetate 3633.38
    trichloroethylene 12331.08
    n-nonanol 2157.18
    cyclohexanol 4827.06
    benzyl alcohol 2117.53
    2-ethylhexanol 3152.51
    isooctanol 1786.23
    dipropyl ether 3527.81
    1,2-dichlorobenzene 4015.5
    ethyl lactate 1060.36
    propylene carbonate 3568.21
    n-methylformamide 1877.2
    2-pentanol 2900.72
    n-pentane 1963.2
    1-propoxy-2-propanol 2561.97
    1-methoxy-2-propyl acetate 1939.16
    2-(2-methoxypropoxy) propanol 1473.02
    mesitylene 1151.87
    ε-caprolactone 5209.92
    p-cymene 1769.57
    epichlorohydrin 5594.6
    1,1,1-trichloroethane 8801.19
    2-aminoethanol 1179.76
    morpholine-4-carbaldehyde 3112.17
    sulfolane 5174.26
    2,2,4-trimethylpentane 953.98
    2-methyltetrahydrofuran 5992.19
    n-hexyl acetate 4002.53
    isooctane 623.16
    2-(2-butoxyethoxy)ethanol 1803.73
    sec-butyl acetate 1856.84
    tert-butyl acetate 1970.09
    decalin 1440.63
    glycerin 908.12
    diglyme 3645.49
    acrylic acid 2153.68
    isopropyl myristate 1605.87
    n-butyric acid 4046.85
    acetyl acetate 2031.21
    di(2-ethylhexyl) phthalate 1089.75
    ethyl propionate 2308.01
    nitromethane 4073.06
    1,2-diethoxyethane 2692.25
    benzonitrile 3897.0
    trioctyl phosphate 1050.64
    1-bromopropane 6017.16
    gamma-valerolactone 4883.38
    n-decanol 1476.48
    triethyl phosphate 1298.63
    4-methyl-2-pentanol 1418.29
    propionitrile 3965.7
    vinylene carbonate 3376.82
    1,1,2-trichlorotrifluoroethane 3826.56
    DMS 1654.9
    cumene 1473.09
    2-octanol 2135.16
    2-hexanone 2909.01
    octyl acetate 1925.8
    limonene 2698.09
    1,2-dimethoxyethane 4653.41
    ethyl orthosilicate 1283.62
    tributyl phosphate 1253.56
    diacetone alcohol 1684.07
    N,N-dimethylaniline 1739.96
    acrylonitrile 3714.34
    aniline 2521.73
    1,3-propanediol 1745.58
    bromobenzene 5276.78
    dibromomethane 11761.32
    1,1,2,2-tetrachloroethane 10436.37
    2-methyl-cyclohexyl acetate 2271.42
    tetrabutyl urea 1466.36
    diisobutyl methanol 1614.35
    2-phenylethanol 2038.5
    styrene 2551.15
    dioctyl adipate 1939.98
    dimethyl sulfate 1138.29
    ethyl butyrate 3233.44
    methyl lactate 967.58
    butyl lactate 1795.8
    diethyl carbonate 2117.11
    propanediol butyl ether 1776.65
    triethyl orthoformate 2199.33
    p-tert-butyltoluene 1559.07
    methyl 4-tert-butylbenzoate 1885.3
    morpholine 5450.46
    tert-butylamine 3547.14
    n-dodecanol 1170.41
    dimethoxymethane 1893.5
    ethylene carbonate 3000.78
    cyrene 1246.42
    2-ethoxyethyl acetate 2099.4
    2-ethylhexyl acetate 3168.23
    1,2,4-trichlorobenzene 4294.43
    4-methylpyridine 5571.24
    dibutyl ether 3674.88
    2,6-dimethyl-4-heptanol 1614.35
    DEF 2935.47
    dimethyl isosorbide 2245.7
    tetrachloroethylene 7630.28
    eugenol 1587.09
    triacetin 2211.16
    span 80 1780.66
    1,4-butanediol 1043.21
    1,1-dichloroethane 8395.35
    2-methyl-1-pentanol 2584.73
    methyl formate 1604.51
    2-methyl-1-butanol 3110.68
    n-decane 1098.34
    butyronitrile 4912.87
    3,7-dimethyl-1-octanol 2374.29
    1-chlorooctane 2743.35
    1-chlorotetradecane 1045.96
    n-nonane 1305.65
    undecane 759.41
    tert-butylcyclohexane 1333.39
    cyclooctane 1360.52
    cyclopentanol 4356.23
    tetrahydropyran 7100.53
    tert-amyl methyl ether 2688.48
    2,5,8-trioxanonane 2154.44
    1-hexene 4684.32
    2-isopropoxyethanol 1716.13
    2,2,2-trifluoroethanol 949.07
    methyl butyrate 3526.55

    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

Botanical

Name CAS Botanical Proportion
Etrog, leaf Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.02%