Benzyl methyl ether

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  • Identifiers

    CAS number
    538-86-3

    Molecular formula
    C8H10O

    SMILES
    COCC1=CC=CC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1038.0
    • Carbowax: 1388.5

  • Odor profile

    Fragrance
    Fruity 85.03%
    Floral 80.57%
    Green 72.45%
    Rose 63.28%
    Hyacinth 46.42%
    Sweet 43.78%
    Almond 43.57%
    Earthy 41.74%
    Ethereal 41.29%
    Fresh 36.83%

     

    Flavor
    Fruity 77.88%
    Floral 63.47%
    Rose 51.66%
    Sweet 45.1%
    Earthy 39.13%
    Pineapple 38.45%
    Almond 37.15%
    Cherry 36.26%
    Spicy 35.33%
    Berry 30.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.4 (weak acid)

    Molecular weight
    122.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    170°C

    Flash point

    • 51.9 ˚C est.

  • Synonyms

    • BENZYL METHYL ETHER
    • (methoxymethyl)benzene
    • 538-86-3
    • METHOXYMETHYLBENZENE
    • Methyl benzyl ether
    • Benzene, (methoxymethyl)-
    • Ether, benzyl methyl
    • alpha-Methoxytoluene
    • .alpha.-Methoxytoluene
    • 1-(methoxymethyl)benzene
    • UNII-F22RLS78BD
    • F22RLS78BD
    • NSC 8058
    • NSC-8058
    • EINECS 208-705-7
    • MFCD00025901
    • AI3-21993
    • DTXSID5060227
    • Benzylmethylether
    • (Methoxymethyl);benzene
    • benzylmethyl ether
    • SCHEMBL794
    • .alpha.-Methylbenzyl ether
    • Benzyl methyl ether, 98%
    • SCHEMBL461963
    • DTXCID0041511
    • SCHEMBL12305254
    • BENZYL METHYL ETHER [MI]
    • NSC8058
    • AAA53886
    • BBL011461
    • STL146573
    • AKOS005720940
    • CS-W013553
    • MS-20699
    • SY049310
    • DB-052419
    • B0424
    • NS00012009
    • EN300-30846
    • D88644
    • A829814
    • Q27277530
    • InChI=1/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H
    • 208-705-7

  • Applications

    Benzyl methyl ether (CAS 538-86-3) is used mainly as a laboratory/pilot-scale solvent and organic intermediate: it provides a relatively inert, mid-boiling, hydrophobic medium suitable for reactions at moderate temperatures; it serves as a building block to access benzyl or ether derivatives via C–O bond transformations (e.g., hydrogenolysis and selective conversions) in the synthesis of pharmaceuticals, agrochemicals, and fine chemicals; in catalysis and surface science it is often employed as a model substrate to probe the activity/selectivity of metals or solid acids toward benzylic ether cleavage; in analytical chemistry it can act as a reference or spiking/calibration standard for GC/GC–MS owing to its appropriate volatility and stability; additionally, due to a mild pleasant odor, it is sometimes explored at trace levels in fragrance research or used as a carrier/diluent in aroma development, with any commercial use subject to safety and residue regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1877.44
    methanol 1013.59
    isopropanol 1291.2
    water 4.79
    ethyl acetate 1006.74
    n-propanol 1375.38
    acetone 1104.54
    n-butanol 1186.71
    acetonitrile 1830.25
    DMF 1131.79
    toluene 494.66
    isobutanol 910.79
    1,4-dioxane 1947.69
    methyl acetate 1046.5
    THF 1489.4
    2-butanone 957.92
    n-pentanol 625.33
    sec-butanol 1020.61
    n-hexane 193.42
    ethylene glycol 430.8
    NMP 702.1
    cyclohexane 422.99
    DMSO 1295.19
    n-butyl acetate 900.71
    n-octanol 350.1
    chloroform 4165.38
    n-propyl acetate 624.42
    acetic acid 1629.5
    dichloromethane 3849.91
    cyclohexanone 1218.76
    propylene glycol 519.03
    isopropyl acetate 401.57
    DMAc 613.46
    2-ethoxyethanol 789.23
    isopentanol 688.45
    n-heptane 359.81
    ethyl formate 1005.23
    1,2-dichloroethane 1891.34
    n-hexanol 968.63
    2-methoxyethanol 1333.28
    isobutyl acetate 340.02
    tetrachloromethane 762.39
    n-pentyl acetate 310.22
    transcutol 1548.93
    n-heptanol 390.43
    ethylbenzene 261.1
    MIBK 339.58
    2-propoxyethanol 1026.42
    tert-butanol 1146.32
    MTBE 657.73
    2-butoxyethanol 524.56
    propionic acid 1165.53
    o-xylene 299.61
    formic acid 359.2
    diethyl ether 1022.82
    m-xylene 289.18
    p-xylene 307.1
    chlorobenzene 731.84
    dimethyl carbonate 284.82
    n-octane 95.6
    formamide 610.93
    cyclopentanone 1086.01
    2-pentanone 686.64
    anisole 494.87
    cyclopentyl methyl ether 713.39
    gamma-butyrolactone 1278.68
    1-methoxy-2-propanol 839.25
    pyridine 1455.98
    3-pentanone 541.43
    furfural 1124.1
    n-dodecane 61.75
    diethylene glycol 723.2
    diisopropyl ether 234.61
    tert-amyl alcohol 793.05
    acetylacetone 559.69
    n-hexadecane 67.59
    acetophenone 413.1
    methyl propionate 703.85
    isopentyl acetate 564.14
    trichloroethylene 2932.67
    n-nonanol 283.17
    cyclohexanol 923.7
    benzyl alcohol 422.79
    2-ethylhexanol 595.73
    isooctanol 285.0
    dipropyl ether 825.91
    1,2-dichlorobenzene 576.23
    ethyl lactate 304.95
    propylene carbonate 860.59
    n-methylformamide 923.19
    2-pentanol 707.7
    n-pentane 239.54
    1-propoxy-2-propanol 802.96
    1-methoxy-2-propyl acetate 482.17
    2-(2-methoxypropoxy) propanol 369.19
    mesitylene 189.23
    ε-caprolactone 968.51
    p-cymene 250.99
    epichlorohydrin 1559.59
    1,1,1-trichloroethane 1861.3
    2-aminoethanol 770.06
    morpholine-4-carbaldehyde 963.69
    sulfolane 1160.17
    2,2,4-trimethylpentane 82.32
    2-methyltetrahydrofuran 1274.31
    n-hexyl acetate 435.5
    isooctane 76.41
    2-(2-butoxyethoxy)ethanol 535.18
    sec-butyl acetate 311.94
    tert-butyl acetate 362.52
    decalin 126.35
    glycerin 561.8
    diglyme 1166.17
    acrylic acid 883.2
    isopropyl myristate 195.1
    n-butyric acid 1449.15
    acetyl acetate 511.91
    di(2-ethylhexyl) phthalate 155.9
    ethyl propionate 469.39
    nitromethane 1894.85
    1,2-diethoxyethane 650.7
    benzonitrile 636.91
    trioctyl phosphate 130.65
    1-bromopropane 1263.36
    gamma-valerolactone 1134.61
    n-decanol 216.0
    triethyl phosphate 238.68
    4-methyl-2-pentanol 270.16
    propionitrile 1312.63
    vinylene carbonate 822.69
    1,1,2-trichlorotrifluoroethane 1097.95
    DMS 302.71
    cumene 188.09
    2-octanol 215.11
    2-hexanone 515.07
    octyl acetate 241.21
    limonene 400.45
    1,2-dimethoxyethane 1247.23
    ethyl orthosilicate 235.73
    tributyl phosphate 161.82
    diacetone alcohol 446.96
    N,N-dimethylaniline 319.49
    acrylonitrile 1314.33
    aniline 621.69
    1,3-propanediol 947.58
    bromobenzene 774.71
    dibromomethane 2694.33
    1,1,2,2-tetrachloroethane 2232.55
    2-methyl-cyclohexyl acetate 343.52
    tetrabutyl urea 217.45
    diisobutyl methanol 300.57
    2-phenylethanol 416.71
    styrene 354.11
    dioctyl adipate 268.72
    dimethyl sulfate 343.74
    ethyl butyrate 671.81
    methyl lactate 328.43
    butyl lactate 252.82
    diethyl carbonate 437.91
    propanediol butyl ether 388.36
    triethyl orthoformate 395.1
    p-tert-butyltoluene 232.85
    methyl 4-tert-butylbenzoate 336.45
    morpholine 1975.97
    tert-butylamine 823.97
    n-dodecanol 176.45
    dimethoxymethane 761.54
    ethylene carbonate 742.04
    cyrene 313.41
    2-ethoxyethyl acetate 379.14
    2-ethylhexyl acetate 437.0
    1,2,4-trichlorobenzene 623.64
    4-methylpyridine 981.64
    dibutyl ether 461.01
    2,6-dimethyl-4-heptanol 300.57
    DEF 741.51
    dimethyl isosorbide 550.97
    tetrachloroethylene 1480.26
    eugenol 320.7
    triacetin 374.09
    span 80 350.64
    1,4-butanediol 372.84
    1,1-dichloroethane 2095.6
    2-methyl-1-pentanol 423.45
    methyl formate 709.79
    2-methyl-1-butanol 708.56
    n-decane 103.68
    butyronitrile 1325.04
    3,7-dimethyl-1-octanol 311.31
    1-chlorooctane 317.7
    1-chlorotetradecane 122.4
    n-nonane 120.0
    undecane 77.27
    tert-butylcyclohexane 111.66
    cyclooctane 130.39
    cyclopentanol 896.61
    tetrahydropyran 1714.34
    tert-amyl methyl ether 437.63
    2,5,8-trioxanonane 690.48
    1-hexene 477.54
    2-isopropoxyethanol 512.59
    2,2,2-trifluoroethanol 469.0
    methyl butyrate 720.66

    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
Lilac headspace Syringa vulgaris L., fam. Oleaceae 0.1%
Lilac, Purple, Living Flower Headspace Syringa vulgaris L., fam. Oleaceae 0.8%
Lilac, Purple, Picked Flower Headspace 1 Syringa vulgaris L., fam. Oleaceae 4.6%
Lilac, Purple, Picked Flower Headspace 2 Syringa vulgaris L., fam. Oleaceae 0.2%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%