1,1-Diethoxy-3,5,5-trimethylhexane

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  • Identifiers

    CAS number
    86198-35-8

    Molecular formula
    C13H28O2

    SMILES
    CCOC(CC(C)CC(C)(C)C)OCC

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 90.41%
    Floral 48.93%
    Woody 44.29%
    Ethereal 41.11%
    Alcoholic 39.72%
    Fruity 38.56%
    Herbal 38.4%
    Fermented 35.42%
    Leafy 34.67%
    Fresh 31.04%

     

    Flavor
    Green 77.86%
    Fruity 56.27%
    Tropical 37.15%
    Earthy 35.92%
    Floral 34.89%
    Waxy 28.8%
    Oily 28.27%
    Vegetable 26.82%
    Herbal 23.96%
    Ethereal 23.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.49 (neutral)

    Molecular weight
    216.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 76.48 ˚C est.

  • Synonyms

    • 1,1-Diethoxy-3,5,5-trimethylhexane
    • 86198-35-8
    • EINECS 289-204-0
    • DTXSID40868949
    • RefChem:409818
    • DTXCID30817002
    • 289-204-0
    • Alpinal diethyl acetal
    • SCHEMBL20471153
    • SXOLJHFGARCGQT-UHFFFAOYSA-N
    • NS00064756
    • 86198-35-8

  • Applications

    1,1-Diethoxy-3,5,5-trimethylhexane (CAS 86198-35-8) is used as a specialty solvent and processing aid in industrial manufacturing, serving as a nonpolar diluent in coatings, inks, and adhesive formulations; it is also an intermediate in organic synthesis, where the diethoxy moiety can function as an acetal-protecting group for carbonyl chemistry; in polymer and plastics processing it may act as a plasticizer or compatibility solvent to improve processability; in cleaning formulations it can act as a nonpolar solvent to dissolve hydrocarbon residues; and it may appear as a solvent or carrier in specialty formulations where low polarity and high boiling range are advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3168.8
    methanol 2910.99
    isopropanol 3508.28
    water 3.59
    ethyl acetate 4645.08
    n-propanol 3482.71
    acetone 3451.72
    n-butanol 4055.24
    acetonitrile 2159.19
    DMF 2733.89
    toluene 2814.22
    isobutanol 3813.29
    1,4-dioxane 5572.64
    methyl acetate 3337.6
    THF 7113.08
    2-butanone 3480.73
    n-pentanol 2607.21
    sec-butanol 4314.15
    n-hexane 4090.38
    ethylene glycol 504.4
    NMP 4934.02
    cyclohexane 6787.76
    DMSO 2124.66
    n-butyl acetate 6255.29
    n-octanol 3112.96
    chloroform 10824.88
    n-propyl acetate 3090.44
    acetic acid 4074.55
    dichloromethane 7116.84
    cyclohexanone 7813.33
    propylene glycol 1062.39
    isopropyl acetate 4045.1
    DMAc 3324.31
    2-ethoxyethanol 1875.91
    isopentanol 4194.14
    n-heptane 4471.87
    ethyl formate 2218.88
    1,2-dichloroethane 4516.27
    n-hexanol 7191.41
    2-methoxyethanol 2781.8
    isobutyl acetate 2869.5
    tetrachloromethane 3332.19
    n-pentyl acetate 3770.32
    transcutol 6330.77
    n-heptanol 2858.97
    ethylbenzene 1896.48
    MIBK 2849.83
    2-propoxyethanol 4278.96
    tert-butanol 5843.81
    MTBE 6760.59
    2-butoxyethanol 2432.12
    propionic acid 3532.11
    o-xylene 2359.77
    formic acid 799.92
    diethyl ether 4595.92
    m-xylene 2504.77
    p-xylene 2877.69
    chlorobenzene 3166.69
    dimethyl carbonate 1099.01
    n-octane 1367.67
    formamide 650.64
    cyclopentanone 5446.39
    2-pentanone 3484.85
    anisole 1892.53
    cyclopentyl methyl ether 6727.66
    gamma-butyrolactone 5419.04
    1-methoxy-2-propanol 2625.29
    pyridine 3356.38
    3-pentanone 3142.42
    furfural 3188.59
    n-dodecane 713.94
    diethylene glycol 1658.28
    diisopropyl ether 2968.02
    tert-amyl alcohol 5979.23
    acetylacetone 3104.4
    n-hexadecane 813.04
    acetophenone 2007.69
    methyl propionate 3014.55
    isopentyl acetate 6028.36
    trichloroethylene 7857.75
    n-nonanol 2578.15
    cyclohexanol 7454.12
    benzyl alcohol 1497.33
    2-ethylhexanol 5275.08
    isooctanol 2407.06
    dipropyl ether 5022.78
    1,2-dichlorobenzene 2896.12
    ethyl lactate 1189.63
    propylene carbonate 4130.67
    n-methylformamide 1448.2
    2-pentanol 3920.04
    n-pentane 3028.25
    1-propoxy-2-propanol 4176.85
    1-methoxy-2-propyl acetate 3960.64
    2-(2-methoxypropoxy) propanol 1785.66
    mesitylene 2050.95
    ε-caprolactone 7063.16
    p-cymene 2198.07
    epichlorohydrin 4959.95
    1,1,1-trichloroethane 7470.52
    2-aminoethanol 1184.7
    morpholine-4-carbaldehyde 3826.26
    sulfolane 5331.73
    2,2,4-trimethylpentane 1686.91
    2-methyltetrahydrofuran 8425.19
    n-hexyl acetate 5700.72
    isooctane 1267.87
    2-(2-butoxyethoxy)ethanol 2466.29
    sec-butyl acetate 2809.08
    tert-butyl acetate 4509.43
    decalin 2450.53
    glycerin 1077.65
    diglyme 4184.9
    acrylic acid 2151.72
    isopropyl myristate 2080.24
    n-butyric acid 5973.18
    acetyl acetate 3126.45
    di(2-ethylhexyl) phthalate 1211.55
    ethyl propionate 2750.76
    nitromethane 3398.47
    1,2-diethoxyethane 3303.28
    benzonitrile 2124.7
    trioctyl phosphate 1268.57
    1-bromopropane 4708.2
    gamma-valerolactone 6011.69
    n-decanol 1777.81
    triethyl phosphate 1499.3
    4-methyl-2-pentanol 2538.5
    propionitrile 2480.02
    vinylene carbonate 3129.46
    1,1,2-trichlorotrifluoroethane 4087.7
    DMS 2436.76
    cumene 1613.25
    2-octanol 2431.25
    2-hexanone 2993.1
    octyl acetate 2447.49
    limonene 4470.11
    1,2-dimethoxyethane 3590.18
    ethyl orthosilicate 1711.25
    tributyl phosphate 1619.85
    diacetone alcohol 3088.78
    N,N-dimethylaniline 1652.88
    acrylonitrile 1894.68
    aniline 2198.67
    1,3-propanediol 1885.0
    bromobenzene 3682.17
    dibromomethane 6456.52
    1,1,2,2-tetrachloroethane 7544.67
    2-methyl-cyclohexyl acetate 3363.93
    tetrabutyl urea 1789.32
    diisobutyl methanol 2553.05
    2-phenylethanol 2179.55
    styrene 1874.77
    dioctyl adipate 2153.76
    dimethyl sulfate 1506.1
    ethyl butyrate 3756.76
    methyl lactate 1245.55
    butyl lactate 2335.55
    diethyl carbonate 2112.11
    propanediol butyl ether 2199.71
    triethyl orthoformate 2955.57
    p-tert-butyltoluene 2171.78
    methyl 4-tert-butylbenzoate 2097.49
    morpholine 5769.31
    tert-butylamine 5092.8
    n-dodecanol 1334.63
    dimethoxymethane 2176.16
    ethylene carbonate 3328.71
    cyrene 1396.58
    2-ethoxyethyl acetate 3012.6
    2-ethylhexyl acetate 5329.02
    1,2,4-trichlorobenzene 3255.41
    4-methylpyridine 4008.87
    dibutyl ether 4377.26
    2,6-dimethyl-4-heptanol 2553.05
    DEF 4032.33
    dimethyl isosorbide 3073.14
    tetrachloroethylene 5316.7
    eugenol 1402.12
    triacetin 3187.96
    span 80 2290.86
    1,4-butanediol 827.13
    1,1-dichloroethane 5853.71
    2-methyl-1-pentanol 2807.91
    methyl formate 1320.14
    2-methyl-1-butanol 4146.47
    n-decane 1447.58
    butyronitrile 3308.44
    3,7-dimethyl-1-octanol 2973.07
    1-chlorooctane 3245.22
    1-chlorotetradecane 1164.96
    n-nonane 1701.25
    undecane 953.38
    tert-butylcyclohexane 2332.6
    cyclooctane 2669.14
    cyclopentanol 5371.24
    tetrahydropyran 9092.09
    tert-amyl methyl ether 5366.14
    2,5,8-trioxanonane 2250.34
    1-hexene 4849.26
    2-isopropoxyethanol 1891.2
    2,2,2-trifluoroethanol 1334.35
    methyl butyrate 3541.64

    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