Benzyl ethyl ether

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  • Identifiers

    CAS number
    539-30-0

    Molecular formula
    C9H12O

    SMILES
    CCOCC1=CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1430.0

  • Odor profile

    Fruity 90.82%
    Floral 61.59%
    Sweet 59.16%
    Rose 50.45%
    Green 48.34%
    Ethereal 40.72%
    Almond 40.37%
    Cherry 37.59%
    Hyacinth 32.71%
    Tropical 32.28%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.71 (weak acid)

    Molecular weight
    136.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 87.00 to 88.00 °C. @ 30.00 mm Hg

    Flash point est.
    58.08 ˚C

    Solubility expt.

    • Insoluble in water; soluble in oils
    • soluble (in ethanol)

  • Synonyms

    • (Ethoxymethyl)benzene
    • Benzyl ethyl ether
    • 539-30-0
    • Ethyl benzyl ether
    • Ethoxymethylbenzene
    • Benzyl ethyl oxide
    • Benzene, (ethoxymethyl)-
    • Ether, benzyl ethyl
    • FEMA No. 2144
    • UNII-5Y0D90XR7K
    • ethoxymethyl-benzene
    • MFCD00039903
    • 5Y0D90XR7K
    • (ethoxymethyl)-Benzene
    • NSC 8066
    • NSC-8066
    • EINECS 208-714-6
    • (Ethoxymethyl)benzene, 9CI
    • Ether, benzyl ethyl (8CI)
    • AI3-02270
    • BENZYL ETHYL ETHER [MI]
    • DTXSID4060230
    • FEMA 2144
    • BENZYL ETHYL ETHER [FHFI]
    • ethylbenzyl ether
    • (Ethoxymethyl)benzene #
    • SCHEMBL16478
    • DTXCID9041526
    • NSC8066
    • CHEBI:192179
    • AKOS005267098
    • CS-W018329
    • HY-W017613
    • AS-48266
    • SY107805
    • DB-052428
    • NS00022331
    • F30115
    • Q27263024
    • 208-714-6

  • Applications

    Benzyl ethyl ether (CAS 539-30-0) is a hydrophobic, moderately high-boiling aromatic ether used mainly in research and organic synthesis: as a benzylic C–O model substrate to benchmark catalysts and probe mechanisms for ether bond cleavage (hydrogenolysis/deoxygenation, oxidative, and photochemical routes), to evaluate lignin deconstruction strategies, and as a reference/probe compound in GC/MS or NMR method development; it is also employed as an inert reaction medium or diluent when a low-polarity, higher-boiling ether is desired versus diethyl ether, and as a convenient precursor to benzyl-containing products via selective transformations at the benzylic position or by controlled cleavage to ethanol and toluene under metal-catalyzed hydrogenation, and it features in studies of benzylic protecting-group removal and acid-promoted ether cleavage kinetics.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1622.42
    methanol 911.13
    isopropanol 1261.05
    water 1.18
    ethyl acetate 1349.52
    n-propanol 1325.17
    acetone 1059.39
    n-butanol 1257.4
    acetonitrile 1534.11
    DMF 736.32
    toluene 633.59
    isobutanol 953.41
    1,4-dioxane 2406.28
    methyl acetate 1116.71
    THF 1495.05
    2-butanone 985.11
    n-pentanol 844.94
    sec-butanol 1120.6
    n-hexane 454.13
    ethylene glycol 300.16
    NMP 493.92
    cyclohexane 716.87
    DMSO 1261.17
    n-butyl acetate 1172.1
    n-octanol 413.19
    chloroform 4984.05
    n-propyl acetate 756.48
    acetic acid 1285.98
    dichloromethane 4086.73
    cyclohexanone 1254.48
    propylene glycol 471.67
    isopropyl acetate 519.8
    DMAc 544.35
    2-ethoxyethanol 827.94
    isopentanol 839.76
    n-heptane 472.31
    ethyl formate 804.6
    1,2-dichloroethane 2194.52
    n-hexanol 1210.1
    2-methoxyethanol 1106.71
    isobutyl acetate 426.06
    tetrachloromethane 865.23
    n-pentyl acetate 415.85
    transcutol 2324.79
    n-heptanol 393.42
    ethylbenzene 351.21
    MIBK 377.69
    2-propoxyethanol 1091.88
    tert-butanol 1294.81
    MTBE 993.72
    2-butoxyethanol 545.02
    propionic acid 987.22
    o-xylene 350.57
    formic acid 217.12
    diethyl ether 1489.97
    m-xylene 330.87
    p-xylene 416.31
    chlorobenzene 880.34
    dimethyl carbonate 264.67
    n-octane 121.24
    formamide 310.69
    cyclopentanone 920.11
    2-pentanone 747.34
    anisole 605.62
    cyclopentyl methyl ether 791.53
    gamma-butyrolactone 1076.1
    1-methoxy-2-propanol 784.17
    pyridine 1734.25
    3-pentanone 608.56
    furfural 1007.96
    n-dodecane 81.95
    diethylene glycol 681.73
    diisopropyl ether 334.08
    tert-amyl alcohol 960.65
    acetylacetone 598.69
    n-hexadecane 89.72
    acetophenone 457.39
    methyl propionate 754.72
    isopentyl acetate 735.58
    trichloroethylene 3345.13
    n-nonanol 339.78
    cyclohexanol 968.52
    benzyl alcohol 496.25
    2-ethylhexanol 689.14
    isooctanol 291.71
    dipropyl ether 1114.76
    1,2-dichlorobenzene 685.91
    ethyl lactate 313.55
    propylene carbonate 785.12
    n-methylformamide 488.22
    2-pentanol 804.01
    n-pentane 394.79
    1-propoxy-2-propanol 867.98
    1-methoxy-2-propyl acetate 583.92
    2-(2-methoxypropoxy) propanol 466.22
    mesitylene 213.2
    ε-caprolactone 1058.72
    p-cymene 251.15
    epichlorohydrin 1551.88
    1,1,1-trichloroethane 2133.4
    2-aminoethanol 597.79
    morpholine-4-carbaldehyde 801.01
    sulfolane 976.19
    2,2,4-trimethylpentane 117.9
    2-methyltetrahydrofuran 1399.1
    n-hexyl acetate 575.35
    isooctane 98.26
    2-(2-butoxyethoxy)ethanol 667.17
    sec-butyl acetate 426.57
    tert-butyl acetate 440.88
    decalin 190.07
    glycerin 433.62
    diglyme 1296.96
    acrylic acid 714.6
    isopropyl myristate 249.92
    n-butyric acid 1340.67
    acetyl acetate 624.69
    di(2-ethylhexyl) phthalate 198.01
    ethyl propionate 583.93
    nitromethane 1283.35
    1,2-diethoxyethane 1011.5
    benzonitrile 735.73
    trioctyl phosphate 153.19
    1-bromopropane 1624.5
    gamma-valerolactone 1013.19
    n-decanol 255.75
    triethyl phosphate 273.2
    4-methyl-2-pentanol 327.57
    propionitrile 1259.91
    vinylene carbonate 774.44
    1,1,2-trichlorotrifluoroethane 1077.65
    DMS 388.09
    cumene 221.77
    2-octanol 251.82
    2-hexanone 677.65
    octyl acetate 303.15
    limonene 418.84
    1,2-dimethoxyethane 1344.3
    ethyl orthosilicate 289.48
    tributyl phosphate 206.42
    diacetone alcohol 434.77
    N,N-dimethylaniline 375.38
    acrylonitrile 1155.0
    aniline 725.74
    1,3-propanediol 704.86
    bromobenzene 1017.09
    dibromomethane 2956.31
    1,1,2,2-tetrachloroethane 2738.78
    2-methyl-cyclohexyl acetate 413.77
    tetrabutyl urea 263.37
    diisobutyl methanol 335.7
    2-phenylethanol 482.29
    styrene 528.19
    dioctyl adipate 344.9
    dimethyl sulfate 319.0
    ethyl butyrate 826.25
    methyl lactate 295.64
    butyl lactate 294.11
    diethyl carbonate 526.06
    propanediol butyl ether 443.14
    triethyl orthoformate 498.39
    p-tert-butyltoluene 232.46
    methyl 4-tert-butylbenzoate 353.74
    morpholine 2370.94
    tert-butylamine 1046.01
    n-dodecanol 214.43
    dimethoxymethane 613.82
    ethylene carbonate 708.15
    cyrene 316.87
    2-ethoxyethyl acetate 483.34
    2-ethylhexyl acetate 577.14
    1,2,4-trichlorobenzene 754.54
    4-methylpyridine 1228.59
    dibutyl ether 722.41
    2,6-dimethyl-4-heptanol 335.7
    DEF 821.46
    dimethyl isosorbide 584.67
    tetrachloroethylene 1811.56
    eugenol 344.43
    triacetin 470.06
    span 80 438.72
    1,4-butanediol 342.83
    1,1-dichloroethane 2387.82
    2-methyl-1-pentanol 620.1
    methyl formate 389.37
    2-methyl-1-butanol 862.95
    n-decane 136.75
    butyronitrile 1346.34
    3,7-dimethyl-1-octanol 383.25
    1-chlorooctane 380.13
    1-chlorotetradecane 154.31
    n-nonane 155.49
    undecane 101.37
    tert-butylcyclohexane 164.45
    cyclooctane 212.42
    cyclopentanol 775.05
    tetrahydropyran 2376.31
    tert-amyl methyl ether 622.95
    2,5,8-trioxanonane 825.36
    1-hexene 1029.69
    2-isopropoxyethanol 561.4
    2,2,2-trifluoroethanol 308.25
    methyl butyrate 856.04

    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

Botanical

Name CAS Botanical Proportion
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.13%
Jasmine absolute (Japan) 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.01%