Benzene, [2-(1-methylethoxy)ethyl]-

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  • Identifiers

    CAS number
    68039-47-4

    Molecular formula
    C11H16O

    SMILES
    CC(C)OCCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 89.55%
    Floral 63.57%
    Rose 51.02%
    Hyacinth 48.99%
    Metallic 43.9%
    Leafy 43.85%
    Fresh 42.32%
    Herbal 39.51%
    Earthy 38.7%
    Sweet 34.14%

     

    Flavor
    Green 80.86%
    Floral 68.56%
    Rose 53.09%
    Bitter 51.15%
    Hyacinth 44.16%
    Earthy 41.27%
    Sweet 37.76%
    Honey 32.92%
    Fresh 32.6%
    Leaf 28.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.08 (neutral)

    Molecular weight
    164.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    214°C

    Flash point

    • 76.83 ˚C est.

  • Synonyms

    • (2-Isopropoxyethyl)benzene
    • 68039-47-4
    • [2-ISOPROPOXYETHYL]BENZENE
    • Phenylethyl isopropyl ether
    • 2-propan-2-yloxyethylbenzene
    • ZKE9RT8RF4
    • Benzene, (2-(1-methylethoxy)ethyl)-
    • 1-Phenyl-4-methyl-3-oxapentane
    • phenethyl isopropyl ether
    • EINECS 268-262-0
    • 2-phenylethyl isopropyl ether
    • DTXSID5052389
    • Benzene, [2-(1-methylethoxy)ethyl]-
    • (2-(1-METHYLETHOXY)ETHYL)BENZENE
    • BENZENE,[2-(1-METHYLETHOXY)ETHYL]-
    • Isopropyl Phenethylether
    • UNII-ZKE9RT8RF4
    • SCHEMBL92354
    • DTXCID9030961
    • AKOS006274681
    • NS00012720
    • Q63392837
    • 268-262-0

  • Applications

    Benzene, [2-(1-methylethoxy)ethyl]- (CAS number: 68039-47-4) is an aromatic compound primarily used as an organic synthesis intermediate and processing solvent in industrial manufacturing. Typical applications include: serving as a precursor for specialty chemicals in the chemical industry; acting as a solvent for coatings, inks, and adhesives; being evaluated as a precursor for fragrance chemistry and related aroma compounds; and serving as a chemical intermediate or solvent in the production of plastics and polymers. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1188.85
    methanol 934.83
    isopropanol 729.31
    water 0.85
    ethyl acetate 1122.0
    n-propanol 890.35
    acetone 542.78
    n-butanol 906.71
    acetonitrile 619.75
    DMF 301.25
    toluene 569.28
    isobutanol 530.95
    1,4-dioxane 2655.36
    methyl acetate 719.6
    THF 1506.11
    2-butanone 579.79
    n-pentanol 640.24
    sec-butanol 650.56
    n-hexane 525.23
    ethylene glycol 194.86
    NMP 271.06
    cyclohexane 830.37
    DMSO 590.6
    n-butyl acetate 833.85
    n-octanol 226.59
    chloroform 2962.86
    n-propyl acetate 500.97
    acetic acid 609.88
    dichloromethane 2204.88
    cyclohexanone 786.72
    propylene glycol 303.08
    isopropyl acetate 505.79
    DMAc 429.93
    2-ethoxyethanol 833.73
    isopentanol 583.31
    n-heptane 382.96
    ethyl formate 342.43
    1,2-dichloroethane 1340.52
    n-hexanol 947.08
    2-methoxyethanol 945.55
    isobutyl acetate 318.78
    tetrachloromethane 460.14
    n-pentyl acetate 282.24
    transcutol 2665.66
    n-heptanol 226.79
    ethylbenzene 257.9
    MIBK 267.41
    2-propoxyethanol 1138.94
    tert-butanol 725.47
    MTBE 908.37
    2-butoxyethanol 380.18
    propionic acid 469.9
    o-xylene 291.23
    formic acid 150.9
    diethyl ether 1839.29
    m-xylene 268.24
    p-xylene 288.97
    chlorobenzene 573.12
    dimethyl carbonate 156.23
    n-octane 78.67
    formamide 181.25
    cyclopentanone 503.49
    2-pentanone 485.26
    anisole 460.7
    cyclopentyl methyl ether 818.85
    gamma-butyrolactone 546.55
    1-methoxy-2-propanol 622.33
    pyridine 1225.46
    3-pentanone 494.22
    furfural 525.6
    n-dodecane 50.05
    diethylene glycol 663.61
    diisopropyl ether 392.79
    tert-amyl alcohol 572.06
    acetylacetone 444.35
    n-hexadecane 56.97
    acetophenone 310.0
    methyl propionate 542.11
    isopentyl acetate 590.19
    trichloroethylene 1748.56
    n-nonanol 219.56
    cyclohexanol 743.21
    benzyl alcohol 342.69
    2-ethylhexanol 520.79
    isooctanol 174.98
    dipropyl ether 1087.76
    1,2-dichlorobenzene 446.18
    ethyl lactate 198.73
    propylene carbonate 392.14
    n-methylformamide 201.91
    2-pentanol 511.32
    n-pentane 368.82
    1-propoxy-2-propanol 796.52
    1-methoxy-2-propyl acetate 681.81
    2-(2-methoxypropoxy) propanol 401.26
    mesitylene 170.78
    ε-caprolactone 772.77
    p-cymene 173.28
    epichlorohydrin 1009.75
    1,1,1-trichloroethane 1132.39
    2-aminoethanol 426.62
    morpholine-4-carbaldehyde 692.14
    sulfolane 534.38
    2,2,4-trimethylpentane 108.33
    2-methyltetrahydrofuran 1265.66
    n-hexyl acetate 428.16
    isooctane 70.31
    2-(2-butoxyethoxy)ethanol 594.4
    sec-butyl acetate 344.34
    tert-butyl acetate 441.07
    decalin 205.06
    glycerin 305.0
    diglyme 1146.54
    acrylic acid 316.87
    isopropyl myristate 181.38
    n-butyric acid 725.74
    acetyl acetate 577.98
    di(2-ethylhexyl) phthalate 157.37
    ethyl propionate 440.93
    nitromethane 564.06
    1,2-diethoxyethane 1323.83
    benzonitrile 367.52
    trioctyl phosphate 99.35
    1-bromopropane 1140.91
    gamma-valerolactone 762.95
    n-decanol 166.44
    triethyl phosphate 233.98
    4-methyl-2-pentanol 239.44
    propionitrile 510.07
    vinylene carbonate 357.2
    1,1,2-trichlorotrifluoroethane 717.31
    DMS 355.92
    cumene 156.51
    2-octanol 136.96
    2-hexanone 433.0
    octyl acetate 208.25
    limonene 320.83
    1,2-dimethoxyethane 1164.77
    ethyl orthosilicate 261.03
    tributyl phosphate 158.38
    diacetone alcohol 342.54
    N,N-dimethylaniline 265.94
    acrylonitrile 416.92
    aniline 559.19
    1,3-propanediol 551.26
    bromobenzene 662.86
    dibromomethane 1658.72
    1,1,2,2-tetrachloroethane 1781.42
    2-methyl-cyclohexyl acetate 365.67
    tetrabutyl urea 192.4
    diisobutyl methanol 243.09
    2-phenylethanol 402.86
    styrene 363.19
    dioctyl adipate 261.08
    dimethyl sulfate 175.79
    ethyl butyrate 568.28
    methyl lactate 185.61
    butyl lactate 204.87
    diethyl carbonate 366.48
    propanediol butyl ether 291.12
    triethyl orthoformate 440.95
    p-tert-butyltoluene 169.43
    methyl 4-tert-butylbenzoate 234.95
    morpholine 2485.47
    tert-butylamine 610.69
    n-dodecanol 136.12
    dimethoxymethane 498.83
    ethylene carbonate 382.41
    cyrene 257.8
    2-ethoxyethyl acetate 449.06
    2-ethylhexyl acetate 518.78
    1,2,4-trichlorobenzene 513.17
    4-methylpyridine 791.35
    dibutyl ether 611.93
    2,6-dimethyl-4-heptanol 243.09
    DEF 541.83
    dimethyl isosorbide 547.75
    tetrachloroethylene 1182.66
    eugenol 225.91
    triacetin 403.83
    span 80 356.06
    1,4-butanediol 245.4
    1,1-dichloroethane 1223.56
    2-methyl-1-pentanol 467.04
    methyl formate 140.7
    2-methyl-1-butanol 557.06
    n-decane 91.98
    butyronitrile 574.23
    3,7-dimethyl-1-octanol 253.52
    1-chlorooctane 242.85
    1-chlorotetradecane 105.98
    n-nonane 95.89
    undecane 63.89
    tert-butylcyclohexane 164.01
    cyclooctane 236.76
    cyclopentanol 456.44
    tetrahydropyran 2426.3
    tert-amyl methyl ether 617.66
    2,5,8-trioxanonane 746.14
    1-hexene 938.15
    2-isopropoxyethanol 540.79
    2,2,2-trifluoroethanol 149.64
    methyl butyrate 483.83

    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