2-Isobutyl-2-isopropyl-1,3-dimethoxypropane

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  • Identifiers

    CAS number
    129228-21-3

    Molecular formula
    C12H26O2

    SMILES
    CC(C)CC(COC)(COC)C(C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 63.7%
    Woody 52.08%
    Mint 36.42%
    Ethereal 36.38%
    Fresh 35.03%
    Herbal 33.71%
    Fermented 31.58%
    Alcoholic 29.21%
    Floral 28.4%
    Camphoreous 27.9%

     

    Flavor
    Green 60.56%
    Fruity 32.54%
    Earthy 27.52%
    Tropical 27.18%
    Floral 26.14%
    Waxy 23.04%
    Oily 23.02%
    Mild 22.53%
    Rose acetate 21.65%
    Catty 21.22%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.25 (neutral)

    Molecular weight
    202.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 83.87 ˚C est.

  • Synonyms

    • 129228-21-3
    • 3,3-bis(methoxymethyl)-2,5-dimethylhexane
    • 2-isobutyl-2-isopropyl-1,3-dimethoxypropane
    • EC 430-800-9
    • RefChem:473804
    • 430-800-9
    • 1-methoxy-2-(methoxymethyl)-4-methyl-2-(propan-2-yl)pentane
    • Hexane, 3,3-bis(methoxymethyl)-2,5-dimethyl-
    • 3,3-BIS(METHOXY-METHYL)-2,5-DIMETHYLHEXANE
    • 2-isopropyl-2-isobutyl-1,3-dimethoxypropane
    • 3,3-bis(methoxymethyl)-2,5-dimethyl-hexane
    • ZQJ4L27DN6
    • SCHEMBL733867
    • DTXSID80456581
    • RGHIYOCUMCUWAQ-UHFFFAOYSA-N
    • MFCD26383765
    • AKOS040732107
    • DB-164451
    • NS00077744
    • H42227
    • F542062
    • F9994-5480
    • 129228-21-3

  • Applications

    2-Isobutyl-2-isopropyl-1,3-dimethoxypropane (CAS 129228-21-3) is used primarily as a synthetic intermediate and specialized solvent in several industries; it may serve as a protected aldehyde building block in fragrance and flavor synthesis, and as a precursor for certain polymer and plastic additive chemistries; it can function as a solvent or processing aid in coatings, inks, and adhesives, and as a formulation solvent in cleaning products; it may also find applications in cosmetics/personal care formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 528.58
    methanol 456.46
    isopropanol 626.16
    water 1.58
    ethyl acetate 436.6
    n-propanol 626.26
    acetone 459.02
    n-butanol 572.43
    acetonitrile 379.18
    DMF 511.28
    toluene 443.09
    isobutanol 557.54
    1,4-dioxane 1108.46
    methyl acetate 426.62
    THF 1274.3
    2-butanone 490.86
    n-pentanol 359.85
    sec-butanol 628.42
    n-hexane 158.63
    ethylene glycol 160.24
    NMP 637.7
    cyclohexane 488.33
    DMSO 363.66
    n-butyl acetate 522.88
    n-octanol 329.28
    chloroform 2638.98
    n-propyl acetate 340.08
    acetic acid 555.69
    dichloromethane 1643.78
    cyclohexanone 1096.66
    propylene glycol 254.6
    isopropyl acetate 325.65
    DMAc 405.23
    2-ethoxyethanol 407.59
    isopentanol 455.58
    n-heptane 236.52
    ethyl formate 443.46
    1,2-dichloroethane 873.83
    n-hexanol 682.8
    2-methoxyethanol 609.8
    isobutyl acetate 283.61
    tetrachloromethane 749.18
    n-pentyl acetate 364.33
    transcutol 600.17
    n-heptanol 368.14
    ethylbenzene 286.37
    MIBK 262.23
    2-propoxyethanol 594.45
    tert-butanol 723.43
    MTBE 542.41
    2-butoxyethanol 414.44
    propionic acid 479.06
    o-xylene 347.26
    formic acid 151.22
    diethyl ether 451.12
    m-xylene 310.48
    p-xylene 382.96
    chlorobenzene 664.63
    dimethyl carbonate 149.61
    n-octane 86.95
    formamide 141.58
    cyclopentanone 910.9
    2-pentanone 374.08
    anisole 376.17
    cyclopentyl methyl ether 658.94
    gamma-butyrolactone 944.06
    1-methoxy-2-propanol 468.31
    pyridine 831.81
    3-pentanone 315.43
    furfural 876.22
    n-dodecane 59.05
    diethylene glycol 397.97
    diisopropyl ether 196.41
    tert-amyl alcohol 636.45
    acetylacetone 362.13
    n-hexadecane 67.55
    acetophenone 366.83
    methyl propionate 331.8
    isopentyl acetate 528.76
    trichloroethylene 1672.66
    n-nonanol 284.57
    cyclohexanol 957.98
    benzyl alcohol 392.24
    2-ethylhexanol 479.39
    isooctanol 321.81
    dipropyl ether 423.82
    1,2-dichlorobenzene 640.65
    ethyl lactate 241.64
    propylene carbonate 707.96
    n-methylformamide 326.51
    2-pentanol 431.74
    n-pentane 173.35
    1-propoxy-2-propanol 497.35
    1-methoxy-2-propyl acetate 425.27
    2-(2-methoxypropoxy) propanol 306.61
    mesitylene 240.23
    ε-caprolactone 909.83
    p-cymene 329.78
    epichlorohydrin 1080.11
    1,1,1-trichloroethane 1247.88
    2-aminoethanol 292.67
    morpholine-4-carbaldehyde 672.54
    sulfolane 965.65
    2,2,4-trimethylpentane 109.08
    2-methyltetrahydrofuran 1049.1
    n-hexyl acetate 472.16
    isooctane 82.94
    2-(2-butoxyethoxy)ethanol 371.86
    sec-butyl acetate 271.32
    tert-butyl acetate 346.62
    decalin 177.82
    glycerin 287.06
    diglyme 639.81
    acrylic acid 397.99
    isopropyl myristate 213.76
    n-butyric acid 710.45
    acetyl acetate 324.04
    di(2-ethylhexyl) phthalate 217.11
    ethyl propionate 294.77
    nitromethane 544.22
    1,2-diethoxyethane 306.44
    benzonitrile 599.96
    trioctyl phosphate 190.38
    1-bromopropane 671.2
    gamma-valerolactone 1063.17
    n-decanol 211.05
    triethyl phosphate 238.8
    4-methyl-2-pentanol 245.31
    propionitrile 473.3
    vinylene carbonate 683.18
    1,1,2-trichlorotrifluoroethane 877.61
    DMS 254.39
    cumene 225.86
    2-octanol 281.64
    2-hexanone 324.83
    octyl acetate 276.81
    limonene 452.31
    1,2-dimethoxyethane 607.34
    ethyl orthosilicate 248.03
    tributyl phosphate 194.26
    diacetone alcohol 374.29
    N,N-dimethylaniline 269.3
    acrylonitrile 465.7
    aniline 481.83
    1,3-propanediol 426.75
    bromobenzene 709.83
    dibromomethane 1322.58
    1,1,2,2-tetrachloroethane 1654.0
    2-methyl-cyclohexyl acetate 442.13
    tetrabutyl urea 221.19
    diisobutyl methanol 293.96
    2-phenylethanol 450.13
    styrene 318.58
    dioctyl adipate 297.17
    dimethyl sulfate 227.32
    ethyl butyrate 395.54
    methyl lactate 232.81
    butyl lactate 318.93
    diethyl carbonate 288.24
    propanediol butyl ether 366.95
    triethyl orthoformate 340.18
    p-tert-butyltoluene 307.75
    methyl 4-tert-butylbenzoate 395.03
    morpholine 1148.07
    tert-butylamine 512.47
    n-dodecanol 167.01
    dimethoxymethane 335.72
    ethylene carbonate 578.98
    cyrene 377.41
    2-ethoxyethyl acetate 349.56
    2-ethylhexyl acetate 462.29
    1,2,4-trichlorobenzene 763.91
    4-methylpyridine 756.58
    dibutyl ether 287.28
    2,6-dimethyl-4-heptanol 293.96
    DEF 401.78
    dimethyl isosorbide 577.27
    tetrachloroethylene 1159.51
    eugenol 323.9
    triacetin 360.67
    span 80 384.65
    1,4-butanediol 223.57
    1,1-dichloroethane 1025.94
    2-methyl-1-pentanol 314.19
    methyl formate 300.4
    2-methyl-1-butanol 470.36
    n-decane 98.87
    butyronitrile 583.65
    3,7-dimethyl-1-octanol 304.57
    1-chlorooctane 287.46
    1-chlorotetradecane 124.77
    n-nonane 105.92
    undecane 72.91
    tert-butylcyclohexane 155.42
    cyclooctane 166.95
    cyclopentanol 886.91
    tetrahydropyran 1281.77
    tert-amyl methyl ether 400.81
    2,5,8-trioxanonane 424.32
    1-hexene 301.31
    2-isopropoxyethanol 324.92
    2,2,2-trifluoroethanol 236.29
    methyl butyrate 405.61

    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