1,1-Dimethoxy-3-methylbutane

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  • Identifiers

    CAS number
    57094-35-6

    Molecular formula
    C7H16O2

    SMILES
    CC(C)CC(OC)OC

  • Odor profile

    Fragrance
    Ethereal 86.64%
    Green 84.04%
    Fruity 73.07%
    Alcoholic 67.75%
    Fermented 66.68%
    Cognac 57.35%
    Cocoa 56.01%
    Malty 55.95%
    Pungent 37.41%
    Winey 34.79%

     

    Flavor
    Fruity 66.67%
    Green 58.45%
    Ethereal 36.42%
    Tropical 33.0%
    Fermented 29.0%
    Pineapple 28.38%
    Ether 28.31%
    Alcoholic 27.69%
    Vegetable 27.67%
    Earthy 27.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.07 (weak base)

    Molecular weight
    132.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    130°C

    Flash point

    • 24.65 ˚C est.

  • Synonyms

    • 1,1-Dimethoxy-3-methylbutane
    • 57094-35-6
    • DTXSID20205712
    • SCHEMBL10760
    • isovaleraldehyde dimethylacetal
    • DTXCID50128203
    • DB-300837

  • Applications

    1,1-Dimethoxy-3-methylbutane (CAS 57094-35-6) is an acetal commonly used as an intermediate in organic synthesis; it is often employed as a protected form of carbonyls (aldehydes) to safeguard the 3-methylbutanal functionality in reaction sequences. It can also serve as a specialty solvent or reaction medium in targeted chemical manufacturing. The compound may act as a building block for fragrance and flavor chemistry through acetal chemistry, and in coatings and inks as a reactive intermediate or solvent in formulation of related products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 771.43
    methanol 776.99
    isopropanol 877.67
    water 6.07
    ethyl acetate 540.9
    n-propanol 814.42
    acetone 655.83
    n-butanol 721.89
    acetonitrile 579.16
    DMF 620.08
    toluene 301.84
    isobutanol 708.03
    1,4-dioxane 987.71
    methyl acetate 561.12
    THF 1171.62
    2-butanone 622.83
    n-pentanol 447.44
    sec-butanol 970.58
    n-hexane 279.47
    ethylene glycol 258.2
    NMP 783.07
    cyclohexane 492.59
    DMSO 555.46
    n-butyl acetate 566.1
    n-octanol 431.24
    chloroform 3239.47
    n-propyl acetate 371.52
    acetic acid 1311.06
    dichloromethane 1928.31
    cyclohexanone 1083.78
    propylene glycol 446.19
    isopropyl acetate 363.45
    DMAc 547.16
    2-ethoxyethanol 519.39
    isopentanol 583.18
    n-heptane 247.11
    ethyl formate 393.65
    1,2-dichloroethane 918.99
    n-hexanol 706.05
    2-methoxyethanol 767.28
    isobutyl acetate 292.61
    tetrachloromethane 886.82
    n-pentyl acetate 394.73
    transcutol 904.55
    n-heptanol 392.27
    ethylbenzene 204.66
    MIBK 309.78
    2-propoxyethanol 649.51
    tert-butanol 1114.73
    MTBE 808.82
    2-butoxyethanol 443.58
    propionic acid 911.61
    o-xylene 274.1
    formic acid 326.17
    diethyl ether 597.6
    m-xylene 239.12
    p-xylene 318.84
    chlorobenzene 550.8
    dimethyl carbonate 155.42
    n-octane 98.6
    formamide 237.12
    cyclopentanone 991.8
    2-pentanone 459.69
    anisole 332.01
    cyclopentyl methyl ether 688.33
    gamma-butyrolactone 1023.21
    1-methoxy-2-propanol 625.59
    pyridine 698.04
    3-pentanone 398.6
    furfural 857.17
    n-dodecane 68.75
    diethylene glycol 466.98
    diisopropyl ether 242.98
    tert-amyl alcohol 1068.28
    acetylacetone 427.5
    n-hexadecane 76.78
    acetophenone 329.79
    methyl propionate 395.31
    isopentyl acetate 523.54
    trichloroethylene 1974.37
    n-nonanol 351.21
    cyclohexanol 997.93
    benzyl alcohol 344.07
    2-ethylhexanol 488.43
    isooctanol 337.01
    dipropyl ether 431.04
    1,2-dichlorobenzene 561.7
    ethyl lactate 259.71
    propylene carbonate 745.1
    n-methylformamide 382.49
    2-pentanol 621.18
    n-pentane 245.92
    1-propoxy-2-propanol 587.88
    1-methoxy-2-propyl acetate 413.96
    2-(2-methoxypropoxy) propanol 363.69
    mesitylene 194.71
    ε-caprolactone 902.69
    p-cymene 232.97
    epichlorohydrin 973.57
    1,1,1-trichloroethane 1545.05
    2-aminoethanol 451.24
    morpholine-4-carbaldehyde 671.6
    sulfolane 1221.48
    2,2,4-trimethylpentane 162.59
    2-methyltetrahydrofuran 1121.84
    n-hexyl acetate 612.63
    isooctane 102.74
    2-(2-butoxyethoxy)ethanol 459.24
    sec-butyl acetate 286.54
    tert-butyl acetate 420.22
    decalin 176.87
    glycerin 504.42
    diglyme 741.9
    acrylic acid 751.78
    isopropyl myristate 248.86
    n-butyric acid 1031.99
    acetyl acetate 416.7
    di(2-ethylhexyl) phthalate 220.32
    ethyl propionate 312.91
    nitromethane 933.13
    1,2-diethoxyethane 388.44
    benzonitrile 517.91
    trioctyl phosphate 194.33
    1-bromopropane 779.49
    gamma-valerolactone 983.89
    n-decanol 250.79
    triethyl phosphate 229.68
    4-methyl-2-pentanol 314.39
    propionitrile 597.91
    vinylene carbonate 650.9
    1,1,2-trichlorotrifluoroethane 1085.62
    DMS 318.02
    cumene 183.54
    2-octanol 342.22
    2-hexanone 394.89
    octyl acetate 311.97
    limonene 413.35
    1,2-dimethoxyethane 705.09
    ethyl orthosilicate 227.99
    tributyl phosphate 219.97
    diacetone alcohol 511.21
    N,N-dimethylaniline 251.33
    acrylonitrile 619.85
    aniline 441.95
    1,3-propanediol 552.56
    bromobenzene 580.55
    dibromomethane 1536.14
    1,1,2,2-tetrachloroethane 1918.62
    2-methyl-cyclohexyl acetate 397.21
    tetrabutyl urea 237.23
    diisobutyl methanol 303.82
    2-phenylethanol 371.89
    styrene 236.52
    dioctyl adipate 306.22
    dimethyl sulfate 296.17
    ethyl butyrate 400.53
    methyl lactate 302.24
    butyl lactate 348.39
    diethyl carbonate 283.07
    propanediol butyl ether 459.85
    triethyl orthoformate 332.39
    p-tert-butyltoluene 233.12
    methyl 4-tert-butylbenzoate 390.87
    morpholine 1010.31
    tert-butylamine 865.41
    n-dodecanol 196.18
    dimethoxymethane 339.34
    ethylene carbonate 533.98
    cyrene 344.2
    2-ethoxyethyl acetate 353.34
    2-ethylhexyl acetate 438.16
    1,2,4-trichlorobenzene 713.26
    4-methylpyridine 671.06
    dibutyl ether 402.24
    2,6-dimethyl-4-heptanol 303.82
    DEF 490.03
    dimethyl isosorbide 541.84
    tetrachloroethylene 1361.31
    eugenol 342.08
    triacetin 464.45
    span 80 435.46
    1,4-butanediol 268.16
    1,1-dichloroethane 1392.81
    2-methyl-1-pentanol 388.82
    methyl formate 318.67
    2-methyl-1-butanol 639.95
    n-decane 118.76
    butyronitrile 661.59
    3,7-dimethyl-1-octanol 390.29
    1-chlorooctane 344.51
    1-chlorotetradecane 138.75
    n-nonane 134.0
    undecane 85.32
    tert-butylcyclohexane 183.76
    cyclooctane 156.16
    cyclopentanol 1016.96
    tetrahydropyran 1153.03
    tert-amyl methyl ether 589.07
    2,5,8-trioxanonane 491.96
    1-hexene 491.22
    2-isopropoxyethanol 401.01
    2,2,2-trifluoroethanol 458.24
    methyl butyrate 440.64

    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