Isooctane, 1,1-diethoxy-

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  • Identifiers

    CAS number
    69178-43-4

    Molecular formula
    C12H26O2

    SMILES
    CCOC(CCCCC(C)C)OCC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Green 92.37%
    Floral 50.6%
    Fruity 48.38%
    Cognac 43.96%
    Ethereal 43.45%
    Alcoholic 41.63%
    Oily 39.25%
    Fresh 37.44%
    Herbal 36.8%
    Sweet 36.17%

     

    Flavor
    Fruity 65.8%
    Green 63.24%
    Tropical 36.61%
    Earthy 28.84%
    Fatty 28.81%
    Waxy 28.74%
    Mushroom 28.52%
    Vegetable 27.81%
    Oily 27.58%
    Floral 26.85%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.2 (weak base)

    Molecular weight
    202.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 79.23 ˚C est.

  • Synonyms

    • Isooctane, 1,1-diethoxy-
    • 69178-43-4
    • 1,1-diethoxy-6-methylheptane
    • iso-Octanal diethylacetal
    • EINECS 273-905-3
    • DTXSID0071966
    • Isooctane,1,1-diethoxy-
    • 1,1-Diethoxyisooctane
    • isooctanal diethyl acetal
    • DTXCID7046467
    • UGEOLDGWHXDZBP-UHFFFAOYSA-N
    • MFCD01310378
    • NS00012713

  • Applications

    Isooctane, 1,1-diethoxy- (CAS 69178-43-4) is used as an organic-synthesis intermediate and as a specialty solvent in several industries. In synthesis, it can act as an acetal-protected aldehyde/ketone precursor, enabling multi-step transformations. In industry, it serves as a solvent or processing aid in coatings, inks, and adhesives, and as a carrier solvent in cosmetics and personal care formulations. It may also function as a reactive diluent in polymer and plastics processing, and may be evaluated for use in fragrance and flavor formulations as a solvent or aroma intermediate. Where applicable, use is governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6034.61
    methanol 4311.68
    isopropanol 6545.09
    water 0.37
    ethyl acetate 7065.65
    n-propanol 6530.25
    acetone 8506.57
    n-butanol 7025.96
    acetonitrile 4870.47
    DMF 4030.66
    toluene 4203.41
    isobutanol 6139.2
    1,4-dioxane 7680.81
    methyl acetate 4947.86
    THF 9932.92
    2-butanone 7150.58
    n-pentanol 5139.45
    sec-butanol 7574.14
    n-hexane 9169.93
    ethylene glycol 433.76
    NMP 4669.37
    cyclohexane 10642.99
    DMSO 5903.14
    n-butyl acetate 9117.51
    n-octanol 3109.18
    chloroform 18316.28
    n-propyl acetate 5831.05
    acetic acid 3751.43
    dichloromethane 15258.84
    cyclohexanone 12322.01
    propylene glycol 1006.27
    isopropyl acetate 5535.52
    DMAc 3633.19
    2-ethoxyethanol 3550.38
    isopentanol 6965.36
    n-heptane 4905.78
    ethyl formate 3372.33
    1,2-dichloroethane 9285.09
    n-hexanol 6896.69
    2-methoxyethanol 4407.05
    isobutyl acetate 3603.03
    tetrachloromethane 5520.99
    n-pentyl acetate 5336.01
    transcutol 9213.28
    n-heptanol 2715.46
    ethylbenzene 2717.26
    MIBK 4133.79
    2-propoxyethanol 5257.76
    tert-butanol 8931.57
    MTBE 11110.29
    2-butoxyethanol 3050.01
    propionic acid 3981.35
    o-xylene 2718.12
    formic acid 576.0
    diethyl ether 10868.34
    m-xylene 2678.7
    p-xylene 3741.45
    chlorobenzene 5100.75
    dimethyl carbonate 1013.33
    n-octane 1408.8
    formamide 745.61
    cyclopentanone 7892.49
    2-pentanone 7060.36
    anisole 2933.17
    cyclopentyl methyl ether 8856.4
    gamma-butyrolactone 6527.79
    1-methoxy-2-propanol 3988.17
    pyridine 6699.36
    3-pentanone 5296.1
    furfural 4670.7
    n-dodecane 628.49
    diethylene glycol 1937.73
    diisopropyl ether 4325.02
    tert-amyl alcohol 8962.73
    acetylacetone 4738.84
    n-hexadecane 753.19
    acetophenone 2665.34
    methyl propionate 3877.85
    isopentyl acetate 7317.66
    trichloroethylene 13746.58
    n-nonanol 2518.69
    cyclohexanol 9647.89
    benzyl alcohol 2259.17
    2-ethylhexanol 5532.8
    isooctanol 2452.73
    dipropyl ether 8014.46
    1,2-dichlorobenzene 4415.37
    ethyl lactate 1465.21
    propylene carbonate 4337.93
    n-methylformamide 2109.75
    2-pentanol 6671.2
    n-pentane 5243.51
    1-propoxy-2-propanol 5342.91
    1-methoxy-2-propyl acetate 4091.51
    2-(2-methoxypropoxy) propanol 2099.34
    mesitylene 2031.53
    ε-caprolactone 8595.95
    p-cymene 2130.45
    epichlorohydrin 7451.2
    1,1,1-trichloroethane 12576.29
    2-aminoethanol 1353.0
    morpholine-4-carbaldehyde 4158.29
    sulfolane 7643.63
    2,2,4-trimethylpentane 1981.77
    2-methyltetrahydrofuran 12027.99
    n-hexyl acetate 6213.22
    isooctane 1362.63
    2-(2-butoxyethoxy)ethanol 2999.98
    sec-butyl acetate 4240.03
    tert-butyl acetate 5497.08
    decalin 2782.05
    glycerin 953.97
    diglyme 5682.54
    acrylic acid 2336.49
    isopropyl myristate 2119.72
    n-butyric acid 7420.02
    acetyl acetate 3591.34
    di(2-ethylhexyl) phthalate 1297.58
    ethyl propionate 4407.32
    nitromethane 4480.35
    1,2-diethoxyethane 6818.24
    benzonitrile 3960.66
    trioctyl phosphate 1201.6
    1-bromopropane 10846.48
    gamma-valerolactone 7422.88
    n-decanol 1705.85
    triethyl phosphate 1716.11
    4-methyl-2-pentanol 3370.39
    propionitrile 5389.75
    vinylene carbonate 3448.31
    1,1,2-trichlorotrifluoroethane 5207.75
    DMS 2425.34
    cumene 1848.05
    2-octanol 2526.89
    2-hexanone 6284.01
    octyl acetate 2396.71
    limonene 4450.57
    1,2-dimethoxyethane 6983.88
    ethyl orthosilicate 1979.45
    tributyl phosphate 1670.6
    diacetone alcohol 3778.73
    N,N-dimethylaniline 2095.5
    acrylonitrile 4055.77
    aniline 3807.51
    1,3-propanediol 2353.83
    bromobenzene 6170.51
    dibromomethane 13767.7
    1,1,2,2-tetrachloroethane 13708.42
    2-methyl-cyclohexyl acetate 3467.92
    tetrabutyl urea 1926.87
    diisobutyl methanol 2939.48
    2-phenylethanol 2466.23
    styrene 3203.4
    dioctyl adipate 2433.72
    dimethyl sulfate 1528.37
    ethyl butyrate 5346.66
    methyl lactate 1303.33
    butyl lactate 2787.18
    diethyl carbonate 2758.02
    propanediol butyl ether 2480.37
    triethyl orthoformate 3660.28
    p-tert-butyltoluene 1994.33
    methyl 4-tert-butylbenzoate 2117.2
    morpholine 9469.43
    tert-butylamine 8060.26
    n-dodecanol 1305.68
    dimethoxymethane 3068.02
    ethylene carbonate 3684.63
    cyrene 1513.93
    2-ethoxyethyl acetate 3940.22
    2-ethylhexyl acetate 6156.33
    1,2,4-trichlorobenzene 4603.93
    4-methylpyridine 7459.04
    dibutyl ether 7466.19
    2,6-dimethyl-4-heptanol 2939.48
    DEF 5990.61
    dimethyl isosorbide 3349.82
    tetrachloroethylene 9180.59
    eugenol 1749.94
    triacetin 3226.33
    span 80 2497.77
    1,4-butanediol 1203.35
    1,1-dichloroethane 11626.72
    2-methyl-1-pentanol 5096.56
    methyl formate 1544.46
    2-methyl-1-butanol 6989.56
    n-decane 1371.73
    butyronitrile 7515.87
    3,7-dimethyl-1-octanol 3511.8
    1-chlorooctane 3616.77
    1-chlorotetradecane 1177.11
    n-nonane 1691.22
    undecane 874.33
    tert-butylcyclohexane 2498.95
    cyclooctane 2976.46
    cyclopentanol 6957.97
    tetrahydropyran 14987.25
    tert-amyl methyl ether 7640.32
    2,5,8-trioxanonane 3049.28
    1-hexene 12185.64
    2-isopropoxyethanol 3046.31
    2,2,2-trifluoroethanol 1057.7
    methyl butyrate 6374.86

    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