Phenyl o-tolyl ether

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  • Identifiers

    CAS number
    3991-61-5

    Molecular formula
    C13H12O

    SMILES
    CC1=CC=CC=C1OC2=CC=CC=C2

  • Odor profile

    Fragrance
    Floral 57.64%
    Phenolic 57.48%
    Rose 53.41%
    Geranium 46.55%
    Metallic 41.04%
    Animal 40.37%
    Green 33.92%
    Leathery 33.51%
    Medicinal 32.84%
    Anisic 30.85%

     

    Flavor
    Phenolic 70.98%
    Medicinal 44.68%
    Green 38.96%
    Sweet 35.45%
    Phenol 33.08%
    Plastic 32.89%
    Geranium 32.73%
    Smoke 31.01%
    Anise 30.13%
    Naphthyl 28.24%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.71 (neutral)

    Molecular weight
    184.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    267°C

    Flash point

    • 109.33 ˚C est.

  • Synonyms

    • Phenyl o-tolyl ether
    • o-Phenoxytoluene
    • 1-Methyl-2-phenoxybenzene
    • 3991-61-5
    • Ether, phenyl o-tolyl
    • Benzene, 1-methyl-2-phenoxy-
    • o-Methylphenyl phenyl ether
    • 2-Methylphenyl phenyl ether
    • 1-Methyl-2-(phenoxy)benzene
    • EINECS 223-637-8
    • AI3-02143
    • 1-Methyl-2-phenoxybenzene #
    • SCHEMBL232763
    • DTXSID10192965
    • NSC71399
    • NSC 71399
    • NSC-71399
    • HS-5856
    • NS00022147

  • Applications

    Phenyl o-tolyl ether (CAS 3991-61-5) is primarily used as an intermediate and non-polar solvent in organic synthesis, supporting reaction media and purification steps. It serves as a precursor for the synthesis of aryl ether derivatives in specialty polymers and coatings/inks. In industrial manufacturing, it can be employed as a solvent or diluent for formulations and processing. It may be evaluated for fragrance/flavor chemistry applications within limited regulatory contexts, but its main roles are as an intermediate and solvent. It is also used as a building block in the development of more complex aromatic compounds in research settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 643.83
    methanol 369.83
    isopropanol 462.62
    water 0.71
    ethyl acetate 2250.91
    n-propanol 546.25
    acetone 1076.6
    n-butanol 581.2
    acetonitrile 1703.73
    DMF 588.8
    toluene 781.93
    isobutanol 422.75
    1,4-dioxane 2240.63
    methyl acetate 1635.69
    THF 1795.04
    2-butanone 1445.26
    n-pentanol 472.15
    sec-butanol 598.43
    n-hexane 426.32
    ethylene glycol 64.87
    NMP 396.32
    cyclohexane 429.06
    DMSO 842.08
    n-butyl acetate 1805.97
    n-octanol 475.92
    chloroform 5463.32
    n-propyl acetate 1433.31
    acetic acid 638.56
    dichloromethane 5903.16
    cyclohexanone 1390.17
    propylene glycol 110.18
    isopropyl acetate 921.76
    DMAc 765.08
    2-ethoxyethanol 602.57
    isopentanol 532.29
    n-heptane 318.01
    ethyl formate 1059.64
    1,2-dichloroethane 3189.25
    n-hexanol 630.19
    2-methoxyethanol 655.94
    isobutyl acetate 810.92
    tetrachloromethane 543.37
    n-pentyl acetate 748.61
    transcutol 2850.26
    n-heptanol 337.25
    ethylbenzene 687.7
    MIBK 631.29
    2-propoxyethanol 699.26
    tert-butanol 568.97
    MTBE 986.97
    2-butoxyethanol 494.18
    propionic acid 613.47
    o-xylene 434.55
    formic acid 96.9
    diethyl ether 1982.56
    m-xylene 424.93
    p-xylene 762.27
    chlorobenzene 1145.68
    dimethyl carbonate 500.44
    n-octane 142.83
    formamide 310.06
    cyclopentanone 1131.45
    2-pentanone 1164.06
    anisole 1153.58
    cyclopentyl methyl ether 797.04
    gamma-butyrolactone 1441.22
    1-methoxy-2-propanol 499.17
    pyridine 2075.06
    3-pentanone 1073.25
    furfural 1215.76
    n-dodecane 100.83
    diethylene glycol 328.29
    diisopropyl ether 428.91
    tert-amyl alcohol 613.51
    acetylacetone 1072.42
    n-hexadecane 114.7
    acetophenone 918.04
    methyl propionate 1099.68
    isopentyl acetate 1204.44
    trichloroethylene 5076.51
    n-nonanol 415.06
    cyclohexanol 500.01
    benzyl alcohol 507.17
    2-ethylhexanol 561.08
    isooctanol 294.59
    dipropyl ether 1316.09
    1,2-dichlorobenzene 1049.04
    ethyl lactate 334.68
    propylene carbonate 1099.73
    n-methylformamide 413.91
    2-pentanol 496.01
    n-pentane 201.66
    1-propoxy-2-propanol 628.28
    1-methoxy-2-propyl acetate 841.69
    2-(2-methoxypropoxy) propanol 573.05
    mesitylene 281.45
    ε-caprolactone 1294.94
    p-cymene 340.33
    epichlorohydrin 2212.1
    1,1,1-trichloroethane 2309.54
    2-aminoethanol 162.28
    morpholine-4-carbaldehyde 815.8
    sulfolane 1059.36
    2,2,4-trimethylpentane 95.56
    2-methyltetrahydrofuran 1405.82
    n-hexyl acetate 1130.4
    isooctane 77.49
    2-(2-butoxyethoxy)ethanol 768.16
    sec-butyl acetate 859.27
    tert-butyl acetate 746.49
    decalin 206.56
    glycerin 125.27
    diglyme 1789.46
    acrylic acid 452.61
    isopropyl myristate 450.02
    n-butyric acid 939.84
    acetyl acetate 1149.4
    di(2-ethylhexyl) phthalate 259.54
    ethyl propionate 1261.61
    nitromethane 1299.54
    1,2-diethoxyethane 1711.37
    benzonitrile 963.54
    trioctyl phosphate 206.77
    1-bromopropane 1919.54
    gamma-valerolactone 1192.06
    n-decanol 310.38
    triethyl phosphate 401.72
    4-methyl-2-pentanol 282.71
    propionitrile 1323.84
    vinylene carbonate 1087.61
    1,1,2-trichlorotrifluoroethane 882.44
    DMS 799.56
    cumene 391.2
    2-octanol 301.22
    2-hexanone 1100.21
    octyl acetate 526.59
    limonene 438.63
    1,2-dimethoxyethane 1689.62
    ethyl orthosilicate 388.36
    tributyl phosphate 319.11
    diacetone alcohol 540.14
    N,N-dimethylaniline 601.84
    acrylonitrile 1304.51
    aniline 584.71
    1,3-propanediol 302.41
    bromobenzene 1474.76
    dibromomethane 4015.84
    1,1,2,2-tetrachloroethane 3499.82
    2-methyl-cyclohexyl acetate 650.02
    tetrabutyl urea 376.21
    diisobutyl methanol 305.77
    2-phenylethanol 505.32
    styrene 946.2
    dioctyl adipate 582.58
    dimethyl sulfate 459.19
    ethyl butyrate 1428.95
    methyl lactate 255.44
    butyl lactate 382.33
    diethyl carbonate 997.34
    propanediol butyl ether 369.66
    triethyl orthoformate 714.98
    p-tert-butyltoluene 294.32
    methyl 4-tert-butylbenzoate 548.2
    morpholine 1655.37
    tert-butylamine 456.21
    n-dodecanol 255.78
    dimethoxymethane 832.61
    ethylene carbonate 947.08
    cyrene 355.16
    2-ethoxyethyl acetate 897.96
    2-ethylhexyl acetate 997.18
    1,2,4-trichlorobenzene 1007.02
    4-methylpyridine 1491.47
    dibutyl ether 1159.2
    2,6-dimethyl-4-heptanol 305.77
    DEF 1056.77
    dimethyl isosorbide 854.05
    tetrachloroethylene 2121.48
    eugenol 508.03
    triacetin 765.96
    span 80 442.13
    1,4-butanediol 139.79
    1,1-dichloroethane 2769.33
    2-methyl-1-pentanol 496.16
    methyl formate 438.66
    2-methyl-1-butanol 499.25
    n-decane 174.27
    butyronitrile 1424.93
    3,7-dimethyl-1-octanol 439.96
    1-chlorooctane 598.93
    1-chlorotetradecane 225.46
    n-nonane 191.46
    undecane 126.52
    tert-butylcyclohexane 183.27
    cyclooctane 162.5
    cyclopentanol 405.36
    tetrahydropyran 2060.02
    tert-amyl methyl ether 653.52
    2,5,8-trioxanonane 1041.09
    1-hexene 1062.18
    2-isopropoxyethanol 474.64
    2,2,2-trifluoroethanol 221.74
    methyl butyrate 1604.02

    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