[Bis(3-methylbutoxy)methyl]benzene

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  • Identifiers

    CAS number
    94231-95-5

    Molecular formula
    C17H28O2

    SMILES
    CC(C)CCOC(C1=CC=CC=C1)OCCC(C)C

  • Odor profile

    Fragrance
    Sweet 73.99%
    Fruity 67.69%
    Green 62.04%
    Herbal 59.26%
    Floral 44.74%
    Almond 40.21%
    Bitter 37.81%
    Cocoa 36.7%
    Cherry 35.84%
    Balsamic 33.24%

     

    Flavor
    Green 74.64%
    Fruity 42.56%
    Floral 38.36%
    Earthy 33.8%
    Tropical 31.74%
    Herbal 30.57%
    Oily 29.64%
    Waxy 26.48%
    Metallic 26.36%
    Leaf 25.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.54 (neutral)

    Molecular weight
    264.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    294°C

    Flash point

    • 128.4 ˚C est.

  • Synonyms

    • (Bis(3-methylbutoxy)methyl)benzene
    • EINECS 303-918-2
    • 94231-95-5
    • Benzene, (bis(3-methylbutoxy)methyl)-
    • Benzene, [bis(3-methylbutoxy)methyl]-
    • [BIS(3-METHYLBUTOXY)METHYL]BENZENE
    • DTXSID50241143
    • 49NCQ86NCF
    • DTXCID50163634
    • TVAMBUYNQKUINU-UHFFFAOYSA-N
    • BENZALDEHYDE DIISOPENTYL ACETAL
    • NS00040300
    • Q63399699
    • 303-918-2

  • Applications

    [Bis(3-methylbutoxy)methyl]benzene (CAS 94231-95-5) is a bulky, non-polar aryl ether primarily used as a solvent and processing aid in industrial formulations. In coatings and inks, it serves as a solvent and reactive diluent that helps adjust viscosity and film formation, while also acting as a plasticizer to improve flexibility of resins in certain systems. In adhesives and sealants, it functions as a solvent carrier and formulation aid, promoting wetting and film uniformity. It is also used as an intermediate in the synthesis of specialty polymers and resin modifiers, enabling tailored properties in polymer formulations. Depending on local regulations and formulation constraints, it may be evaluated for use as a solvent or carrier in cosmetics and fragrance applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2605.53
    methanol 1543.44
    isopropanol 2358.97
    water 1.55
    ethyl acetate 5324.63
    n-propanol 2299.23
    acetone 6294.54
    n-butanol 2606.1
    acetonitrile 3428.46
    DMF 3351.21
    toluene 2313.26
    isobutanol 2287.96
    1,4-dioxane 5083.68
    methyl acetate 3803.51
    THF 5931.42
    2-butanone 4321.85
    n-pentanol 1657.27
    sec-butanol 2469.01
    n-hexane 2295.75
    ethylene glycol 243.11
    NMP 3281.44
    cyclohexane 4414.43
    DMSO 3084.21
    n-butyl acetate 5239.49
    n-octanol 1487.41
    chloroform 13026.45
    n-propyl acetate 3503.94
    acetic acid 3964.01
    dichloromethane 11384.95
    cyclohexanone 7728.38
    propylene glycol 506.26
    isopropyl acetate 3625.76
    DMAc 3158.19
    2-ethoxyethanol 1705.82
    isopentanol 2681.33
    n-heptane 1451.59
    ethyl formate 2511.87
    1,2-dichloroethane 8635.66
    n-hexanol 2506.7
    2-methoxyethanol 2289.4
    isobutyl acetate 2467.61
    tetrachloromethane 2696.13
    n-pentyl acetate 2796.12
    transcutol 5984.74
    n-heptanol 1389.23
    ethylbenzene 1594.4
    MIBK 2469.63
    2-propoxyethanol 2514.44
    tert-butanol 3374.86
    MTBE 4616.39
    2-butoxyethanol 1924.93
    propionic acid 2621.92
    o-xylene 1684.42
    formic acid 626.47
    diethyl ether 4784.92
    m-xylene 1613.85
    p-xylene 2437.26
    chlorobenzene 3926.4
    dimethyl carbonate 1285.26
    n-octane 617.0
    formamide 966.29
    cyclopentanone 5835.34
    2-pentanone 4109.14
    anisole 2068.24
    cyclopentyl methyl ether 4013.88
    gamma-butyrolactone 5677.34
    1-methoxy-2-propanol 2006.64
    pyridine 4059.04
    3-pentanone 3705.47
    furfural 3868.5
    n-dodecane 335.38
    diethylene glycol 1234.46
    diisopropyl ether 2117.75
    tert-amyl alcohol 3040.0
    acetylacetone 4067.35
    n-hexadecane 388.02
    acetophenone 2030.34
    methyl propionate 3069.42
    isopentyl acetate 4651.63
    trichloroethylene 13265.04
    n-nonanol 1365.37
    cyclohexanol 3870.56
    benzyl alcohol 1308.75
    2-ethylhexanol 2226.72
    isooctanol 1351.55
    dipropyl ether 3548.12
    1,2-dichlorobenzene 3608.99
    ethyl lactate 1069.0
    propylene carbonate 3921.43
    n-methylformamide 1550.47
    2-pentanol 2408.56
    n-pentane 1529.32
    1-propoxy-2-propanol 2478.09
    1-methoxy-2-propyl acetate 2920.76
    2-(2-methoxypropoxy) propanol 1536.24
    mesitylene 1306.62
    ε-caprolactone 5799.09
    p-cymene 1226.27
    epichlorohydrin 6603.23
    1,1,1-trichloroethane 9886.84
    2-aminoethanol 678.79
    morpholine-4-carbaldehyde 3288.19
    sulfolane 5122.65
    2,2,4-trimethylpentane 813.53
    2-methyltetrahydrofuran 5515.6
    n-hexyl acetate 3714.03
    isooctane 575.84
    2-(2-butoxyethoxy)ethanol 2194.21
    sec-butyl acetate 2642.9
    tert-butyl acetate 3666.09
    decalin 1339.6
    glycerin 602.56
    diglyme 4145.41
    acrylic acid 1932.0
    isopropyl myristate 1457.43
    n-butyric acid 4884.09
    acetyl acetate 3543.86
    di(2-ethylhexyl) phthalate 891.4
    ethyl propionate 2942.4
    nitromethane 5348.97
    1,2-diethoxyethane 3985.9
    benzonitrile 2222.78
    trioctyl phosphate 793.53
    1-bromopropane 5682.58
    gamma-valerolactone 5716.33
    n-decanol 973.27
    triethyl phosphate 1239.23
    4-methyl-2-pentanol 1453.76
    propionitrile 2438.44
    vinylene carbonate 3285.95
    1,1,2-trichlorotrifluoroethane 4008.11
    DMS 2352.76
    cumene 1182.82
    2-octanol 1223.29
    2-hexanone 2952.58
    octyl acetate 1705.35
    limonene 2166.6
    1,2-dimethoxyethane 3838.99
    ethyl orthosilicate 1273.98
    tributyl phosphate 1120.06
    diacetone alcohol 2570.28
    N,N-dimethylaniline 1436.0
    acrylonitrile 2143.5
    aniline 1967.02
    1,3-propanediol 1422.39
    bromobenzene 4584.93
    dibromomethane 8259.37
    1,1,2,2-tetrachloroethane 12392.43
    2-methyl-cyclohexyl acetate 2314.77
    tetrabutyl urea 1278.07
    diisobutyl methanol 1481.45
    2-phenylethanol 1570.26
    styrene 1859.53
    dioctyl adipate 1654.93
    dimethyl sulfate 1638.82
    ethyl butyrate 3327.38
    methyl lactate 1086.8
    butyl lactate 1725.51
    diethyl carbonate 2060.52
    propanediol butyl ether 1457.02
    triethyl orthoformate 2174.39
    p-tert-butyltoluene 1134.86
    methyl 4-tert-butylbenzoate 1766.45
    morpholine 5036.95
    tert-butylamine 2761.23
    n-dodecanol 780.1
    dimethoxymethane 2440.5
    ethylene carbonate 3277.21
    cyrene 1099.97
    2-ethoxyethyl acetate 2804.68
    2-ethylhexyl acetate 3819.64
    1,2,4-trichlorobenzene 3815.62
    4-methylpyridine 4100.98
    dibutyl ether 3434.21
    2,6-dimethyl-4-heptanol 1481.45
    DEF 3928.11
    dimethyl isosorbide 2483.07
    tetrachloroethylene 8215.82
    eugenol 1405.81
    triacetin 2359.45
    span 80 1601.13
    1,4-butanediol 603.58
    1,1-dichloroethane 9139.77
    2-methyl-1-pentanol 1820.43
    methyl formate 1471.24
    2-methyl-1-butanol 2432.63
    n-decane 634.79
    butyronitrile 3191.2
    3,7-dimethyl-1-octanol 1668.92
    1-chlorooctane 1958.2
    1-chlorotetradecane 747.69
    n-nonane 731.49
    undecane 430.13
    tert-butylcyclohexane 1095.24
    cyclooctane 1290.99
    cyclopentanol 2858.41
    tetrahydropyran 6994.83
    tert-amyl methyl ether 3095.13
    2,5,8-trioxanonane 2348.02
    1-hexene 3473.22
    2-isopropoxyethanol 1558.7
    2,2,2-trifluoroethanol 1407.65
    methyl butyrate 3900.95

    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