1,1-Diethoxybutane

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  • Identifiers

    CAS number
    3658-95-5

    Molecular formula
    C8H18O2

    SMILES
    CCCC(OCC)OCC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 86.82%
    Ethereal 85.17%
    Green 78.84%
    Alcoholic 63.63%
    Cognac 62.08%
    Fermented 51.26%
    Apple 46.24%
    Pungent 44.96%
    Winey 41.81%
    Brandy 39.08%

     

    Flavor
    Sweet 65.2%
    Green 59.68%
    Fruity 50.56%
    Vegetable 47.64%
    Earthy 45.27%
    Fruit 44.18%
    Ether 39.71%
    Fatty 34.36%
    Alcoholic 31.68%
    Ethereal 29.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.39 (weak base)

    Molecular weight
    146.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    144°C

    Flash point

    • 28.89 ˚C est.

  • Synonyms

    • 1,1-Diethoxybutane
    • 3658-95-5
    • Butane, 1,1-diethoxy-
    • Butyraldehyde, diethyl acetal
    • BUTYRALDEHYDEDIETHYLACETAL
    • butyraldehyde diethylacetal
    • EINECS 222-913-5
    • Butylaldehyde diethyl acetal
    • n-Butyraldehyde diethyl acetal
    • DTXSID4063119
    • MFCD00038316
    • SCHEMBL25722
    • DTXCID7039202
    • 1,1-Diethoxybutane, AldrichCPR
    • AKOS006281628
    • NS00022107
    • 222-913-5

  • Applications

    1,1-Diethoxybutane (CAS 3658-95-5) is primarily used in organic synthesis as an aldehyde protecting group (acetal) to mask butanal or related carbonyls during multi-step sequences, enabling selective transformations while reducing side reactions. It also serves as a masked aldehyde building block or intermediate for the preparation of fine chemicals, pharmaceuticals, and specialty materials. In process chemistry, it may be employed as a solvent or co-solvent under controlled conditions, particularly in acid-catalyzed steps where acetals remain stable, and it can function as a reversible protecting group that supports sequential transformations (for example, enabling reductive amination after deprotection).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2954.47
    methanol 3261.04
    isopropanol 2702.31
    water 4.29
    ethyl acetate 2538.58
    n-propanol 2923.17
    acetone 2952.23
    n-butanol 2729.72
    acetonitrile 3480.63
    DMF 2465.36
    toluene 2112.39
    isobutanol 2442.42
    1,4-dioxane 4207.74
    methyl acetate 2260.05
    THF 4970.85
    2-butanone 2507.86
    n-pentanol 2038.89
    sec-butanol 3158.75
    n-hexane 2646.22
    ethylene glycol 546.45
    NMP 3084.19
    cyclohexane 4294.29
    DMSO 2837.4
    n-butyl acetate 3287.93
    n-octanol 1933.86
    chloroform 14204.08
    n-propyl acetate 2090.68
    acetic acid 3913.51
    dichloromethane 12551.25
    cyclohexanone 5104.99
    propylene glycol 878.77
    isopropyl acetate 1515.32
    DMAc 2229.81
    2-ethoxyethanol 1685.09
    isopentanol 2078.63
    n-heptane 2397.68
    ethyl formate 1998.9
    1,2-dichloroethane 5345.2
    n-hexanol 2927.49
    2-methoxyethanol 2386.21
    isobutyl acetate 1308.64
    tetrachloromethane 3415.48
    n-pentyl acetate 2007.28
    transcutol 3313.49
    n-heptanol 1442.65
    ethylbenzene 1511.63
    MIBK 1181.02
    2-propoxyethanol 2170.99
    tert-butanol 3049.48
    MTBE 2503.81
    2-butoxyethanol 1411.59
    propionic acid 2622.19
    o-xylene 1343.66
    formic acid 764.09
    diethyl ether 3031.25
    m-xylene 1180.83
    p-xylene 2178.33
    chlorobenzene 3602.49
    dimethyl carbonate 639.86
    n-octane 791.09
    formamide 874.84
    cyclopentanone 3932.36
    2-pentanone 2062.12
    anisole 1769.76
    cyclopentyl methyl ether 3008.48
    gamma-butyrolactone 4023.66
    1-methoxy-2-propanol 1869.08
    pyridine 5004.75
    3-pentanone 1814.9
    furfural 3703.07
    n-dodecane 495.37
    diethylene glycol 1174.02
    diisopropyl ether 989.01
    tert-amyl alcohol 3028.56
    acetylacetone 1759.96
    n-hexadecane 548.15
    acetophenone 1634.23
    methyl propionate 1716.8
    isopentyl acetate 2328.87
    trichloroethylene 9454.56
    n-nonanol 1572.37
    cyclohexanol 3982.91
    benzyl alcohol 1536.17
    2-ethylhexanol 2287.22
    isooctanol 1188.06
    dipropyl ether 2937.4
    1,2-dichlorobenzene 3123.32
    ethyl lactate 845.03
    propylene carbonate 2802.06
    n-methylformamide 1584.92
    2-pentanol 2123.78
    n-pentane 1824.6
    1-propoxy-2-propanol 2020.17
    1-methoxy-2-propyl acetate 1447.42
    2-(2-methoxypropoxy) propanol 1178.13
    mesitylene 826.13
    ε-caprolactone 3996.96
    p-cymene 1260.69
    epichlorohydrin 4422.44
    1,1,1-trichloroethane 6226.36
    2-aminoethanol 1140.03
    morpholine-4-carbaldehyde 2526.06
    sulfolane 4518.57
    2,2,4-trimethylpentane 732.87
    2-methyltetrahydrofuran 4837.7
    n-hexyl acetate 2837.81
    isooctane 443.6
    2-(2-butoxyethoxy)ethanol 1453.96
    sec-butyl acetate 1284.53
    tert-butyl acetate 1353.28
    decalin 1223.76
    glycerin 910.47
    diglyme 2749.4
    acrylic acid 2081.94
    isopropyl myristate 1211.63
    n-butyric acid 3368.37
    acetyl acetate 1572.56
    di(2-ethylhexyl) phthalate 863.82
    ethyl propionate 1699.1
    nitromethane 3618.28
    1,2-diethoxyethane 2113.74
    benzonitrile 2870.65
    trioctyl phosphate 764.4
    1-bromopropane 4940.31
    gamma-valerolactone 3740.77
    n-decanol 1092.27
    triethyl phosphate 1006.47
    4-methyl-2-pentanol 1007.58
    propionitrile 3066.3
    vinylene carbonate 2639.73
    1,1,2-trichlorotrifluoroethane 3344.36
    DMS 1342.14
    cumene 1045.18
    2-octanol 1383.38
    2-hexanone 2018.5
    octyl acetate 1450.05
    limonene 2156.74
    1,2-dimethoxyethane 3395.5
    ethyl orthosilicate 975.11
    tributyl phosphate 999.53
    diacetone alcohol 1216.03
    N,N-dimethylaniline 1337.41
    acrylonitrile 3087.76
    aniline 2080.94
    1,3-propanediol 1526.54
    bromobenzene 4226.32
    dibromomethane 9641.22
    1,1,2,2-tetrachloroethane 8099.28
    2-methyl-cyclohexyl acetate 1672.81
    tetrabutyl urea 1214.33
    diisobutyl methanol 1153.11
    2-phenylethanol 1548.3
    styrene 1995.73
    dioctyl adipate 1571.95
    dimethyl sulfate 1017.8
    ethyl butyrate 2364.07
    methyl lactate 850.22
    butyl lactate 1264.37
    diethyl carbonate 1532.96
    propanediol butyl ether 1320.35
    triethyl orthoformate 1629.7
    p-tert-butyltoluene 1123.45
    methyl 4-tert-butylbenzoate 1427.79
    morpholine 4397.11
    tert-butylamine 2683.19
    n-dodecanol 869.16
    dimethoxymethane 1592.84
    ethylene carbonate 2302.9
    cyrene 973.47
    2-ethoxyethyl acetate 1506.12
    2-ethylhexyl acetate 2100.22
    1,2,4-trichlorobenzene 3414.14
    4-methylpyridine 4437.55
    dibutyl ether 2876.14
    2,6-dimethyl-4-heptanol 1153.11
    DEF 2333.65
    dimethyl isosorbide 1817.56
    tetrachloroethylene 5860.63
    eugenol 1171.0
    triacetin 1847.83
    span 80 1470.78
    1,4-butanediol 839.87
    1,1-dichloroethane 6094.12
    2-methyl-1-pentanol 1775.19
    methyl formate 1324.82
    2-methyl-1-butanol 2227.89
    n-decane 894.87
    butyronitrile 3501.91
    3,7-dimethyl-1-octanol 1676.23
    1-chlorooctane 2083.95
    1-chlorotetradecane 787.14
    n-nonane 1047.59
    undecane 624.67
    tert-butylcyclohexane 1044.25
    cyclooctane 1249.07
    cyclopentanol 3775.03
    tetrahydropyran 6015.82
    tert-amyl methyl ether 1936.0
    2,5,8-trioxanonane 1792.95
    1-hexene 3939.12
    2-isopropoxyethanol 1225.93
    2,2,2-trifluoroethanol 869.64
    methyl butyrate 2556.16

    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