Benzene, 1-(1-ethoxy-1-methylethyl)-4-methyl-

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  • Identifiers

    CAS number
    68279-51-6

    Molecular formula
    C12H18O

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 69.11%
    Green 63.44%
    Fruity 56.86%
    Herbal 53.55%
    Fresh 44.92%
    Earthy 39.64%
    Sweet 38.95%
    Woody 36.8%
    Citrus 36.75%
    Spicy 35.64%

     

    Flavor
    Floral 48.05%
    Fruity 41.4%
    Citrus 41.4%
    Green 37.16%
    Sweet 33.92%
    Earthy 31.14%
    Herbal 26.38%
    Rose 25.06%
    Woody 25.01%
    Bitter 23.93%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.69 (neutral)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    228°C

    Flash point

    • 77.32 ˚C est.

  • Synonyms

    • Benzene, 1-(1-ethoxy-1-methylethyl)-4-methyl-
    • 68279-51-6
    • DTXSID80218429
    • RefChem:323508
    • DTXCID50140920
    • 1-(2-ethoxypropan-2-yl)-4-methylbenzene
    • LNA7QRM3RM
    • SCHEMBL10534242
    • 1-(1-Ethoxy-1-methylethyl)-4-methylbenzene
    • 68279-51-6

  • Applications

    Benzene, 1-(1-ethoxy-1-methylethyl)-4-methyl-, CAS 68279-51-6, is primarily handled as a chemical building block in industrial manufacturing. It is used as an intermediate in the synthesis of specialty chemicals and polymer/resin formulations, and it may serve as an odorant or fragrance ingredient in perfumery and cosmetics; it can also be encountered as a fragrance component in household products. In coatings and inks, it may be an intermediate for resin systems, while in broader industrial applications it functions as a chemical precursor subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1118.61
    methanol 929.05
    isopropanol 795.11
    water 1.55
    ethyl acetate 1095.85
    n-propanol 982.51
    acetone 679.84
    n-butanol 1084.69
    acetonitrile 847.46
    DMF 608.93
    toluene 811.54
    isobutanol 734.69
    1,4-dioxane 2623.28
    methyl acetate 832.47
    THF 2024.72
    2-butanone 748.16
    n-pentanol 690.93
    sec-butanol 786.92
    n-hexane 973.56
    ethylene glycol 128.64
    NMP 658.24
    cyclohexane 1283.58
    DMSO 432.97
    n-butyl acetate 1245.96
    n-octanol 572.03
    chloroform 3393.0
    n-propyl acetate 610.38
    acetic acid 484.31
    dichloromethane 2680.91
    cyclohexanone 1303.99
    propylene glycol 214.58
    isopropyl acetate 616.5
    DMAc 656.24
    2-ethoxyethanol 635.05
    isopentanol 826.65
    n-heptane 821.3
    ethyl formate 549.25
    1,2-dichloroethane 1348.98
    n-hexanol 1534.2
    2-methoxyethanol 821.65
    isobutyl acetate 446.12
    tetrachloromethane 790.86
    n-pentyl acetate 560.74
    transcutol 1840.32
    n-heptanol 521.92
    ethylbenzene 468.48
    MIBK 418.79
    2-propoxyethanol 1219.21
    tert-butanol 1080.71
    MTBE 1356.93
    2-butoxyethanol 544.08
    propionic acid 464.56
    o-xylene 493.17
    formic acid 138.35
    diethyl ether 1812.86
    m-xylene 477.91
    p-xylene 576.1
    chlorobenzene 837.91
    dimethyl carbonate 238.82
    n-octane 233.53
    formamide 192.23
    cyclopentanone 918.54
    2-pentanone 693.68
    anisole 632.72
    cyclopentyl methyl ether 1298.54
    gamma-butyrolactone 967.93
    1-methoxy-2-propanol 608.97
    pyridine 1079.19
    3-pentanone 669.57
    furfural 712.77
    n-dodecane 136.87
    diethylene glycol 555.68
    diisopropyl ether 557.97
    tert-amyl alcohol 881.71
    acetylacetone 538.69
    n-hexadecane 154.01
    acetophenone 462.7
    methyl propionate 648.43
    isopentyl acetate 902.89
    trichloroethylene 1992.9
    n-nonanol 495.35
    cyclohexanol 1179.27
    benzyl alcohol 428.6
    2-ethylhexanol 914.7
    isooctanol 387.87
    dipropyl ether 1405.47
    1,2-dichlorobenzene 723.88
    ethyl lactate 224.78
    propylene carbonate 661.26
    n-methylformamide 303.45
    2-pentanol 709.52
    n-pentane 718.22
    1-propoxy-2-propanol 852.4
    1-methoxy-2-propyl acetate 765.36
    2-(2-methoxypropoxy) propanol 491.64
    mesitylene 334.56
    ε-caprolactone 1131.19
    p-cymene 358.31
    epichlorohydrin 1216.53
    1,1,1-trichloroethane 1538.97
    2-aminoethanol 320.66
    morpholine-4-carbaldehyde 926.7
    sulfolane 808.4
    2,2,4-trimethylpentane 224.14
    2-methyltetrahydrofuran 1852.68
    n-hexyl acetate 874.07
    isooctane 161.23
    2-(2-butoxyethoxy)ethanol 692.72
    sec-butyl acetate 442.78
    tert-butyl acetate 635.71
    decalin 396.24
    glycerin 215.69
    diglyme 1163.42
    acrylic acid 296.13
    isopropyl myristate 357.38
    n-butyric acid 800.81
    acetyl acetate 565.82
    di(2-ethylhexyl) phthalate 280.68
    ethyl propionate 568.18
    nitromethane 591.17
    1,2-diethoxyethane 1217.82
    benzonitrile 579.98
    trioctyl phosphate 220.76
    1-bromopropane 1349.56
    gamma-valerolactone 1082.16
    n-decanol 366.62
    triethyl phosphate 319.77
    4-methyl-2-pentanol 385.56
    propionitrile 781.85
    vinylene carbonate 628.77
    1,1,2-trichlorotrifluoroethane 667.28
    DMS 500.28
    cumene 346.53
    2-octanol 383.25
    2-hexanone 593.52
    octyl acetate 437.16
    limonene 630.16
    1,2-dimethoxyethane 1319.49
    ethyl orthosilicate 358.15
    tributyl phosphate 275.17
    diacetone alcohol 466.24
    N,N-dimethylaniline 454.01
    acrylonitrile 549.87
    aniline 644.27
    1,3-propanediol 466.9
    bromobenzene 950.92
    dibromomethane 2059.64
    1,1,2,2-tetrachloroethane 1793.17
    2-methyl-cyclohexyl acetate 585.7
    tetrabutyl urea 331.0
    diisobutyl methanol 378.56
    2-phenylethanol 582.57
    styrene 537.79
    dioctyl adipate 412.81
    dimethyl sulfate 261.22
    ethyl butyrate 796.72
    methyl lactate 215.34
    butyl lactate 320.38
    diethyl carbonate 497.65
    propanediol butyl ether 399.54
    triethyl orthoformate 573.27
    p-tert-butyltoluene 343.55
    methyl 4-tert-butylbenzoate 429.09
    morpholine 2280.3
    tert-butylamine 995.15
    n-dodecanol 291.6
    dimethoxymethane 671.95
    ethylene carbonate 616.72
    cyrene 374.17
    2-ethoxyethyl acetate 626.13
    2-ethylhexyl acetate 853.69
    1,2,4-trichlorobenzene 777.75
    4-methylpyridine 1063.69
    dibutyl ether 957.47
    2,6-dimethyl-4-heptanol 378.56
    DEF 742.14
    dimethyl isosorbide 784.7
    tetrachloroethylene 1255.95
    eugenol 368.75
    triacetin 535.88
    span 80 494.87
    1,4-butanediol 212.88
    1,1-dichloroethane 1501.2
    2-methyl-1-pentanol 643.42
    methyl formate 269.75
    2-methyl-1-butanol 842.26
    n-decane 249.45
    butyronitrile 935.54
    3,7-dimethyl-1-octanol 481.5
    1-chlorooctane 574.42
    1-chlorotetradecane 234.94
    n-nonane 290.84
    undecane 175.16
    tert-butylcyclohexane 337.68
    cyclooctane 453.28
    cyclopentanol 775.38
    tetrahydropyran 2783.84
    tert-amyl methyl ether 957.6
    2,5,8-trioxanonane 805.15
    1-hexene 1303.58
    2-isopropoxyethanol 499.5
    2,2,2-trifluoroethanol 168.91
    methyl butyrate 652.17

    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