Benzene, [2,2-bis(3-methylbutoxy)ethyl]-

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  • Identifiers

    CAS number
    68555-28-2

    Molecular formula
    C18H30O2

    SMILES
    CC(C)CCOC(CC1=CC=CC=C1)OCCC(C)C

  • Odor profile

    Fragrance
    Green 89.35%
    Floral 69.3%
    Sweet 60.64%
    Herbal 54.54%
    Hyacinth 42.0%
    Rose 41.26%
    Leafy 40.53%
    Fruity 39.65%
    Cocoa 37.46%
    Cortex 30.04%

     

    Flavor
    Green 80.54%
    Floral 46.84%
    Earthy 37.16%
    Fruity 35.14%
    Tropical 34.54%
    Waxy 31.96%
    Bitter 31.19%
    Oily 31.02%
    Fresh 28.56%
    Mushroom 27.55%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    6.77 (neutral)

    Molecular weight
    278.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    307°C

    Flash point

    • 127.8 ˚C est.

  • Synonyms

    • Phenylacetaldehyde diisoamyl acetal
    • 68555-28-2
    • (2,2-Bis(3-methylbutoxy)ethyl)benzene
    • Phenylacetaldehyde diisoamylacetal
    • EINECS 271-419-6
    • Benzene, (2,2-bis(3-methylbutoxy)ethyl)-
    • [2,2-BIS(3-METHYLBUTOXY)ETHYL]BENZENE
    • Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
    • 2,2-bis(3-methylbutoxy)ethylbenzene
    • DTXSID8071647
    • SCHEMBL20471154
    • SVLVFYGIGOCFCD-UHFFFAOYSA-N
    • phenyl acetaldehyde diisoamyl acetal
    • NS00013132
    • 271-419-6

  • Applications

    Benzene, [2,2-bis(3-methylbutoxy)ethyl]- (CAS 68555-28-2) is used as a solvent and processing aid in industrial manufacturing, including coatings, inks, and adhesives; it can act as a plasticizer or flexibilizer for polymers and resin systems to improve film formation and flexibility; as a processing additive, it helps control rheology and leveling in coatings and laminates; it serves as an intermediate in the synthesis of specialty monomers and resin formulations; and it may function as a cleaning solvent for degreasing and equipment maintenance in industrial settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 945.29
    methanol 550.53
    isopropanol 832.79
    water 0.55
    ethyl acetate 2015.09
    n-propanol 849.48
    acetone 1846.42
    n-butanol 966.01
    acetonitrile 920.61
    DMF 952.7
    toluene 1002.89
    isobutanol 800.98
    1,4-dioxane 2380.86
    methyl acetate 1353.2
    THF 3021.31
    2-butanone 1477.03
    n-pentanol 725.27
    sec-butanol 903.61
    n-hexane 856.06
    ethylene glycol 77.38
    NMP 1267.38
    cyclohexane 1791.77
    DMSO 1340.56
    n-butyl acetate 2118.8
    n-octanol 592.56
    chloroform 6008.34
    n-propyl acetate 1485.39
    acetic acid 1272.27
    dichloromethane 5579.76
    cyclohexanone 2953.66
    propylene glycol 191.17
    isopropyl acetate 1392.61
    DMAc 1205.98
    2-ethoxyethanol 767.32
    isopentanol 997.43
    n-heptane 685.02
    ethyl formate 901.66
    1,2-dichloroethane 3484.69
    n-hexanol 1120.96
    2-methoxyethanol 881.2
    isobutyl acetate 1119.35
    tetrachloromethane 1057.54
    n-pentyl acetate 1194.38
    transcutol 3103.69
    n-heptanol 605.04
    ethylbenzene 698.45
    MIBK 992.78
    2-propoxyethanol 1180.64
    tert-butanol 1224.46
    MTBE 1595.63
    2-butoxyethanol 884.77
    propionic acid 931.4
    o-xylene 722.11
    formic acid 177.13
    diethyl ether 1720.91
    m-xylene 709.7
    p-xylene 1027.27
    chlorobenzene 1594.11
    dimethyl carbonate 450.88
    n-octane 254.82
    formamide 262.37
    cyclopentanone 2208.95
    2-pentanone 1375.05
    anisole 928.43
    cyclopentyl methyl ether 1666.89
    gamma-butyrolactone 2251.28
    1-methoxy-2-propanol 827.34
    pyridine 1712.12
    3-pentanone 1281.13
    furfural 1636.67
    n-dodecane 145.08
    diethylene glycol 541.34
    diisopropyl ether 778.86
    tert-amyl alcohol 1125.74
    acetylacetone 1575.89
    n-hexadecane 168.86
    acetophenone 947.83
    methyl propionate 1157.22
    isopentyl acetate 1875.33
    trichloroethylene 5149.08
    n-nonanol 579.82
    cyclohexanol 1524.48
    benzyl alcohol 625.64
    2-ethylhexanol 1001.58
    isooctanol 556.61
    dipropyl ether 1654.78
    1,2-dichlorobenzene 1533.88
    ethyl lactate 501.94
    propylene carbonate 1652.07
    n-methylformamide 432.52
    2-pentanol 880.1
    n-pentane 552.35
    1-propoxy-2-propanol 1188.12
    1-methoxy-2-propyl acetate 1362.53
    2-(2-methoxypropoxy) propanol 807.78
    mesitylene 581.26
    ε-caprolactone 2320.51
    p-cymene 584.31
    epichlorohydrin 2810.58
    1,1,1-trichloroethane 3563.51
    2-aminoethanol 241.2
    morpholine-4-carbaldehyde 1379.39
    sulfolane 2215.3
    2,2,4-trimethylpentane 301.0
    2-methyltetrahydrofuran 2378.07
    n-hexyl acetate 1512.93
    isooctane 214.86
    2-(2-butoxyethoxy)ethanol 1080.33
    sec-butyl acetate 1125.89
    tert-butyl acetate 1442.23
    decalin 581.46
    glycerin 233.98
    diglyme 2062.63
    acrylic acid 621.37
    isopropyl myristate 679.33
    n-butyric acid 1752.52
    acetyl acetate 1391.11
    di(2-ethylhexyl) phthalate 455.55
    ethyl propionate 1265.27
    nitromethane 1657.06
    1,2-diethoxyethane 1784.15
    benzonitrile 936.39
    trioctyl phosphate 375.72
    1-bromopropane 2306.78
    gamma-valerolactone 2427.89
    n-decanol 425.89
    triethyl phosphate 641.4
    4-methyl-2-pentanol 570.6
    propionitrile 797.41
    vinylene carbonate 1290.36
    1,1,2-trichlorotrifluoroethane 1658.9
    DMS 1019.05
    cumene 541.76
    2-octanol 450.95
    2-hexanone 1241.01
    octyl acetate 775.26
    limonene 989.81
    1,2-dimethoxyethane 1739.55
    ethyl orthosilicate 654.82
    tributyl phosphate 530.6
    diacetone alcohol 1069.31
    N,N-dimethylaniline 654.52
    acrylonitrile 689.68
    aniline 814.89
    1,3-propanediol 512.29
    bromobenzene 1908.42
    dibromomethane 3838.62
    1,1,2,2-tetrachloroethane 4769.52
    2-methyl-cyclohexyl acetate 1144.36
    tetrabutyl urea 614.95
    diisobutyl methanol 654.73
    2-phenylethanol 716.15
    styrene 815.94
    dioctyl adipate 865.43
    dimethyl sulfate 605.58
    ethyl butyrate 1609.83
    methyl lactate 432.59
    butyl lactate 788.53
    diethyl carbonate 996.7
    propanediol butyl ether 657.66
    triethyl orthoformate 1129.42
    p-tert-butyltoluene 545.43
    methyl 4-tert-butylbenzoate 863.62
    morpholine 2311.44
    tert-butylamine 985.87
    n-dodecanol 343.82
    dimethoxymethane 935.39
    ethylene carbonate 1359.6
    cyrene 577.86
    2-ethoxyethyl acetate 1273.79
    2-ethylhexyl acetate 1567.14
    1,2,4-trichlorobenzene 1665.01
    4-methylpyridine 1600.5
    dibutyl ether 1473.23
    2,6-dimethyl-4-heptanol 654.73
    DEF 1308.89
    dimethyl isosorbide 1362.78
    tetrachloroethylene 3197.49
    eugenol 680.32
    triacetin 1212.08
    span 80 826.21
    1,4-butanediol 240.28
    1,1-dichloroethane 3296.18
    2-methyl-1-pentanol 798.52
    methyl formate 429.46
    2-methyl-1-butanol 888.75
    n-decane 268.19
    butyronitrile 1042.12
    3,7-dimethyl-1-octanol 700.07
    1-chlorooctane 775.99
    1-chlorotetradecane 329.72
    n-nonane 299.03
    undecane 184.46
    tert-butylcyclohexane 465.69
    cyclooctane 522.95
    cyclopentanol 1101.96
    tetrahydropyran 3242.14
    tert-amyl methyl ether 1117.03
    2,5,8-trioxanonane 1302.59
    1-hexene 1373.75
    2-isopropoxyethanol 727.1
    2,2,2-trifluoroethanol 404.14
    methyl butyrate 1616.35

    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