Methyl 3-phenoxybenzoate

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  • Identifiers

    CAS number
    50789-43-0

    Molecular formula
    C14H12O3

    SMILES
    COC(=O)C1=CC(=CC=C1)OC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Floral 75.08%
    Phenolic 47.12%
    Fruity 46.8%
    Balsamic 45.81%
    Sweet 44.4%
    Green 38.73%
    Aromatic 35.96%
    Powdery 34.74%
    Honey 34.66%
    Rose 33.7%

     

    Flavor
    Balsam 49.8%
    Herbal 48.31%
    Bitter 44.16%
    Sweet 34.66%
    Wintergreen 30.88%
    Floral 30.27%
    Balsamic 27.54%
    Tobacco 24.49%
    Powdery 24.38%
    Faint 23.5%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.34 (neutral)

    Molecular weight
    228.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 152.33 ˚C est.

  • Synonyms

    • Methyl 3-phenoxybenzoate
    • 50789-43-0
    • Benzoic acid, 3-phenoxy-, methyl ester
    • DAU2SS7PED
    • DTXSID50198825
    • RefChem:1089423
    • DTXCID10121316
    • 256-764-2
    • MFCD00017192
    • Methyl-3-phenoxybenzoate
    • EINECS 256-764-2
    • 3-Methoxycarbonyldiphenyl ether
    • BRN 2111581
    • Benzoic acid,3-phenoxy-, methyl ester
    • 4-10-00-00320 (Beilstein Handbook Reference)
    • SCHEMBL521860
    • SCHEMBL2266392
    • SCHEMBL5500091
    • SBB053773
    • AKOS022396915
    • FM70581
    • PS-7746
    • DA-19638
    • SY101533
    • CS-0150828
    • NS00032145
    • ST50949702
    • I12021
    • 50789-43-0

  • Applications

    Methyl 3-phenoxybenzoate (CAS 50789-43-0) is the methyl ester of 3-phenoxybenzoic acid and is used primarily as a fragrance ingredient in perfumery and cosmetics; it can function as an odorant and fragrance intermediate, contributing to aroma profiles in formulations. In industrial manufacturing, it is commonly used as an intermediate for the synthesis of other fragrance-related esters and specialty compounds. It can also serve as a processing solvent or co-solvent in coatings, inks, and plastic/polymer formulations, and may act as a precursor for polymer modifiers. Additionally, it is evaluated for use in household products as a fragrance component in cleaning and air-freshening formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 86.13
    methanol 100.4
    isopropanol 43.74
    water 0.14
    ethyl acetate 581.02
    n-propanol 62.49
    acetone 196.92
    n-butanol 60.17
    acetonitrile 480.62
    DMF 171.68
    toluene 188.73
    isobutanol 38.25
    1,4-dioxane 427.23
    methyl acetate 426.02
    THF 491.62
    2-butanone 300.11
    n-pentanol 60.09
    sec-butanol 75.23
    n-hexane 6.69
    ethylene glycol 23.65
    NMP 120.01
    cyclohexane 11.7
    DMSO 356.46
    n-butyl acetate 234.65
    n-octanol 31.29
    chloroform 1096.16
    n-propyl acetate 255.75
    acetic acid 190.79
    dichloromethane 1482.17
    cyclohexanone 260.3
    propylene glycol 25.43
    isopropyl acetate 216.15
    DMAc 379.3
    2-ethoxyethanol 217.51
    isopentanol 64.07
    n-heptane 6.59
    ethyl formate 179.65
    1,2-dichloroethane 856.27
    n-hexanol 50.94
    2-methoxyethanol 255.06
    isobutyl acetate 129.07
    tetrachloromethane 48.95
    n-pentyl acetate 89.33
    transcutol 948.44
    n-heptanol 27.58
    ethylbenzene 119.36
    MIBK 128.74
    2-propoxyethanol 152.84
    tert-butanol 84.53
    MTBE 172.07
    2-butoxyethanol 85.03
    propionic acid 114.95
    o-xylene 103.34
    formic acid 71.96
    diethyl ether 277.14
    m-xylene 86.27
    p-xylene 120.44
    chlorobenzene 229.9
    dimethyl carbonate 176.52
    n-octane 3.86
    formamide 254.89
    cyclopentanone 292.03
    2-pentanone 205.37
    anisole 307.31
    cyclopentyl methyl ether 170.03
    gamma-butyrolactone 443.44
    1-methoxy-2-propanol 165.54
    pyridine 488.47
    3-pentanone 217.39
    furfural 450.13
    n-dodecane 4.13
    diethylene glycol 118.74
    diisopropyl ether 61.91
    tert-amyl alcohol 113.05
    acetylacetone 383.2
    n-hexadecane 4.97
    acetophenone 240.94
    methyl propionate 316.96
    isopentyl acetate 190.3
    trichloroethylene 1546.58
    n-nonanol 31.72
    cyclohexanol 63.52
    benzyl alcohol 155.86
    2-ethylhexanol 48.03
    isooctanol 27.54
    dipropyl ether 101.8
    1,2-dichlorobenzene 231.69
    ethyl lactate 85.91
    propylene carbonate 251.8
    n-methylformamide 139.23
    2-pentanol 51.36
    n-pentane 3.75
    1-propoxy-2-propanol 106.37
    1-methoxy-2-propyl acetate 223.64
    2-(2-methoxypropoxy) propanol 149.84
    mesitylene 48.96
    ε-caprolactone 263.86
    p-cymene 48.72
    epichlorohydrin 847.63
    1,1,1-trichloroethane 440.24
    2-aminoethanol 46.64
    morpholine-4-carbaldehyde 301.83
    sulfolane 355.76
    2,2,4-trimethylpentane 7.08
    2-methyltetrahydrofuran 297.63
    n-hexyl acetate 130.71
    isooctane 3.9
    2-(2-butoxyethoxy)ethanol 182.95
    sec-butyl acetate 180.27
    tert-butyl acetate 201.24
    decalin 15.48
    glycerin 54.95
    diglyme 480.08
    acrylic acid 119.51
    isopropyl myristate 57.02
    n-butyric acid 151.95
    acetyl acetate 353.85
    di(2-ethylhexyl) phthalate 49.62
    ethyl propionate 258.09
    nitromethane 595.04
    1,2-diethoxyethane 314.46
    benzonitrile 212.46
    trioctyl phosphate 30.0
    1-bromopropane 274.24
    gamma-valerolactone 350.57
    n-decanol 24.66
    triethyl phosphate 92.25
    4-methyl-2-pentanol 34.12
    propionitrile 252.59
    vinylene carbonate 258.04
    1,1,2-trichlorotrifluoroethane 332.89
    DMS 218.62
    cumene 64.12
    2-octanol 21.67
    2-hexanone 175.99
    octyl acetate 66.99
    limonene 58.55
    1,2-dimethoxyethane 435.98
    ethyl orthosilicate 84.05
    tributyl phosphate 51.83
    diacetone alcohol 168.58
    N,N-dimethylaniline 143.51
    acrylonitrile 381.19
    aniline 174.86
    1,3-propanediol 81.0
    bromobenzene 285.27
    dibromomethane 747.25
    1,1,2,2-tetrachloroethane 977.62
    2-methyl-cyclohexyl acetate 116.35
    tetrabutyl urea 63.42
    diisobutyl methanol 36.04
    2-phenylethanol 119.92
    styrene 169.97
    dioctyl adipate 102.69
    dimethyl sulfate 232.59
    ethyl butyrate 214.65
    methyl lactate 90.96
    butyl lactate 65.81
    diethyl carbonate 169.72
    propanediol butyl ether 71.73
    triethyl orthoformate 127.82
    p-tert-butyltoluene 44.01
    methyl 4-tert-butylbenzoate 133.58
    morpholine 385.22
    tert-butylamine 43.1
    n-dodecanol 20.9
    dimethoxymethane 289.54
    ethylene carbonate 204.52
    cyrene 120.9
    2-ethoxyethyl acetate 193.05
    2-ethylhexyl acetate 151.28
    1,2,4-trichlorobenzene 270.78
    4-methylpyridine 338.68
    dibutyl ether 94.98
    2,6-dimethyl-4-heptanol 36.04
    DEF 250.44
    dimethyl isosorbide 260.45
    tetrachloroethylene 513.84
    eugenol 127.05
    triacetin 183.2
    span 80 81.25
    1,4-butanediol 36.06
    1,1-dichloroethane 502.16
    2-methyl-1-pentanol 73.93
    methyl formate 148.94
    2-methyl-1-butanol 62.22
    n-decane 6.38
    butyronitrile 183.19
    3,7-dimethyl-1-octanol 43.75
    1-chlorooctane 36.97
    1-chlorotetradecane 16.75
    n-nonane 5.52
    undecane 4.96
    tert-butylcyclohexane 12.79
    cyclooctane 4.73
    cyclopentanol 55.48
    tetrahydropyran 268.39
    tert-amyl methyl ether 149.87
    2,5,8-trioxanonane 306.03
    1-hexene 46.21
    2-isopropoxyethanol 140.33
    2,2,2-trifluoroethanol 84.18
    methyl butyrate 275.82

    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