Hexane, 1,1-dimethoxy-3,5,5-trimethyl-

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  • Identifiers

    CAS number
    72894-13-4

    Molecular formula
    C11H24O2

    SMILES
    CC(CC(OC)OC)CC(C)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 79.27%
    Woody 53.65%
    Floral 39.33%
    Herbal 38.71%
    Ethereal 37.15%
    Fresh 36.03%
    Citrus 35.81%
    Leafy 30.95%
    Fermented 30.77%
    Alcoholic 28.3%

     

    Flavor
    Green 76.54%
    Floral 39.84%
    Earthy 36.69%
    Waxy 32.95%
    Fruity 32.61%
    Tropical 32.39%
    Lily 29.55%
    Oily 29.44%
    Leaf 27.39%
    Mild 24.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.55 (neutral)

    Molecular weight
    188.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 66.26 ˚C est.

  • Synonyms

    • 1,1-Dimethoxy-3,5,5-trimethylhexane
    • 72894-13-4
    • Isononanal dimethyl acetal
    • Hexane, 1,1-dimethoxy-3,5,5-trimethyl-
    • EINECS 276-964-3
    • DTXSID70888231
    • RefChem:786289
    • DTXCID301027511
    • 276-964-3
    • Hexane,1,1-dimethoxy-3,5,5-trimethyl-
    • Alpinal dimethyl acetal
    • SCHEMBL9156371
    • OKMANJUJOSTZGX-UHFFFAOYSA-N
    • AKOS006276754
    • NS00061539
    • 72894-13-4

  • Applications

    Hexane, 1,1-dimethoxy-3,5,5-trimethyl- (CAS 72894-13-4) is used primarily as a specialty solvent and as a chemical synthesis intermediate in industrial applications. In coatings and inks, it serves as a processing solvent and diluent for resins and pigments; in plastics and polymer processing, it acts as a solvent during formulation and processing steps; it is also employed as a solvent in adhesive and sealant formulations, helping to dissolve and blend components; additionally, it is used as a cleaning and equipment-maintenance solvent in manufacturing environments; finally, it can function as an intermediate or reagent in organic synthesis, including acetal-related transformations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9963.87
    methanol 8837.92
    isopropanol 10848.94
    water 41.11
    ethyl acetate 9718.27
    n-propanol 9887.04
    acetone 8019.91
    n-butanol 10610.84
    acetonitrile 5934.71
    DMF 6822.55
    toluene 4244.95
    isobutanol 9392.05
    1,4-dioxane 10293.66
    methyl acetate 7987.83
    THF 11626.85
    2-butanone 7376.34
    n-pentanol 5349.52
    sec-butanol 10732.26
    n-hexane 3848.2
    ethylene glycol 2059.56
    NMP 7111.84
    cyclohexane 7756.23
    DMSO 3718.75
    n-butyl acetate 7423.68
    n-octanol 3565.17
    chloroform 17730.39
    n-propyl acetate 5020.73
    acetic acid 14104.08
    dichloromethane 10520.69
    cyclohexanone 11444.4
    propylene glycol 3264.54
    isopropyl acetate 7741.06
    DMAc 6730.45
    2-ethoxyethanol 5419.9
    isopentanol 8360.95
    n-heptane 2948.88
    ethyl formate 5274.63
    1,2-dichloroethane 7304.95
    n-hexanol 10290.71
    2-methoxyethanol 9505.33
    isobutyl acetate 3761.09
    tetrachloromethane 6792.19
    n-pentyl acetate 4434.66
    transcutol 9491.46
    n-heptanol 4028.7
    ethylbenzene 2162.83
    MIBK 4705.37
    2-propoxyethanol 8511.92
    tert-butanol 12857.67
    MTBE 13060.31
    2-butoxyethanol 4590.6
    propionic acid 9016.72
    o-xylene 3170.82
    formic acid 4159.42
    diethyl ether 10687.79
    m-xylene 3309.45
    p-xylene 3047.62
    chlorobenzene 4033.66
    dimethyl carbonate 2272.5
    n-octane 924.29
    formamide 3355.57
    cyclopentanone 8119.66
    2-pentanone 6897.98
    anisole 2804.4
    cyclopentyl methyl ether 10337.66
    gamma-butyrolactone 8328.92
    1-methoxy-2-propanol 7281.28
    pyridine 5912.48
    3-pentanone 5772.35
    furfural 5841.74
    n-dodecane 431.29
    diethylene glycol 4199.68
    diisopropyl ether 5141.8
    tert-amyl alcohol 12382.24
    acetylacetone 5596.33
    n-hexadecane 494.95
    acetophenone 2511.2
    methyl propionate 6113.94
    isopentyl acetate 6897.32
    trichloroethylene 13550.69
    n-nonanol 2802.85
    cyclohexanol 12970.03
    benzyl alcohol 2445.84
    2-ethylhexanol 5654.86
    isooctanol 3094.32
    dipropyl ether 5708.85
    1,2-dichlorobenzene 3457.52
    ethyl lactate 1813.12
    propylene carbonate 5735.85
    n-methylformamide 4867.89
    2-pentanol 9174.76
    n-pentane 4021.38
    1-propoxy-2-propanol 6239.74
    1-methoxy-2-propyl acetate 4869.31
    2-(2-methoxypropoxy) propanol 2076.37
    mesitylene 2434.61
    ε-caprolactone 10235.52
    p-cymene 1943.81
    epichlorohydrin 8841.28
    1,1,1-trichloroethane 13085.06
    2-aminoethanol 4363.02
    morpholine-4-carbaldehyde 6815.21
    sulfolane 6502.62
    2,2,4-trimethylpentane 2148.51
    2-methyltetrahydrofuran 13142.33
    n-hexyl acetate 6325.4
    isooctane 1399.2
    2-(2-butoxyethoxy)ethanol 3152.5
    sec-butyl acetate 4454.74
    tert-butyl acetate 7950.42
    decalin 2102.84
    glycerin 3451.94
    diglyme 6003.2
    acrylic acid 5928.67
    isopropyl myristate 1655.13
    n-butyric acid 13680.06
    acetyl acetate 6217.73
    di(2-ethylhexyl) phthalate 1114.76
    ethyl propionate 4185.41
    nitromethane 11265.04
    1,2-diethoxyethane 4505.08
    benzonitrile 2943.03
    trioctyl phosphate 1065.1
    1-bromopropane 7101.84
    gamma-valerolactone 10129.24
    n-decanol 1729.36
    triethyl phosphate 1503.12
    4-methyl-2-pentanol 4456.07
    propionitrile 5574.01
    vinylene carbonate 4772.81
    1,1,2-trichlorotrifluoroethane 8754.34
    DMS 3029.58
    cumene 1666.99
    2-octanol 2866.22
    2-hexanone 4385.69
    octyl acetate 2129.98
    limonene 4092.97
    1,2-dimethoxyethane 6978.48
    ethyl orthosilicate 1812.93
    tributyl phosphate 1363.62
    diacetone alcohol 5843.32
    N,N-dimethylaniline 1977.07
    acrylonitrile 4500.06
    aniline 4306.93
    1,3-propanediol 6542.68
    bromobenzene 4245.13
    dibromomethane 8703.79
    1,1,2,2-tetrachloroethane 12482.45
    2-methyl-cyclohexyl acetate 3197.83
    tetrabutyl urea 1487.66
    diisobutyl methanol 2545.37
    2-phenylethanol 3082.49
    styrene 2282.37
    dioctyl adipate 1691.61
    dimethyl sulfate 2577.86
    ethyl butyrate 4056.17
    methyl lactate 2514.68
    butyl lactate 2720.94
    diethyl carbonate 2276.67
    propanediol butyl ether 3335.75
    triethyl orthoformate 3142.25
    p-tert-butyltoluene 2062.39
    methyl 4-tert-butylbenzoate 2352.8
    morpholine 12373.74
    tert-butylamine 9863.76
    n-dodecanol 1187.67
    dimethoxymethane 5064.85
    ethylene carbonate 5149.47
    cyrene 1756.72
    2-ethoxyethyl acetate 3980.64
    2-ethylhexyl acetate 5765.25
    1,2,4-trichlorobenzene 4115.69
    4-methylpyridine 6768.83
    dibutyl ether 3950.47
    2,6-dimethyl-4-heptanol 2545.37
    DEF 7647.77
    dimethyl isosorbide 3059.75
    tetrachloroethylene 9905.27
    eugenol 1749.11
    triacetin 3119.49
    span 80 2322.21
    1,4-butanediol 2351.38
    1,1-dichloroethane 10434.23
    2-methyl-1-pentanol 4663.4
    methyl formate 3937.56
    2-methyl-1-butanol 9057.24
    n-decane 972.68
    butyronitrile 6565.32
    3,7-dimethyl-1-octanol 3153.07
    1-chlorooctane 2827.31
    1-chlorotetradecane 864.2
    n-nonane 1095.51
    undecane 604.24
    tert-butylcyclohexane 2053.1
    cyclooctane 2625.73
    cyclopentanol 9801.22
    tetrahydropyran 15205.03
    tert-amyl methyl ether 9948.53
    2,5,8-trioxanonane 2703.26
    1-hexene 5604.87
    2-isopropoxyethanol 4087.4
    2,2,2-trifluoroethanol 5172.28
    methyl butyrate 5616.71

    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