Methyl o-toluate

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  • Identifiers

    CAS number
    89-71-4

    Molecular formula
    C9H10O2

    SMILES
    CC1=CC=CC=C1C(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 79.33%
    Sweet 53.99%
    Fruity 52.86%
    Phenolic 43.08%
    Grape 42.17%
    Cherry 41.92%
    Neroli 36.84%
    Anisic 36.57%
    Powdery 35.69%
    Hawthorn 35.01%

     

    Flavor
    Sweet 63.55%
    Floral 54.45%
    Fruity 51.45%
    Herbal 49.04%
    Balsam 44.98%
    Powdery 41.6%
    Wintergreen 38.23%
    Tobacco 38.21%
    Cherry 36.71%
    Minty 35.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.71 (neutral)

    Molecular weight
    150.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    221°C

    Flash point

    • 86.86 ˚C est.

  • Synonyms

    • Methyl o-toluate
    • Methyl 2-methylbenzoate
    • 89-71-4
    • o-Toluic acid, methyl ester
    • Methyl orthotoluate
    • Methyl o-methylbenzoate
    • Methyl toluate
    • Benzoic acid, 2-methyl-, methyl ester
    • 2-Methylbenzoic Acid Methyl Ester
    • MC8KDB9FUW
    • METHYL 2-TOLUATE
    • MFCD00008428
    • DTXSID6048208
    • 2-methyl-benzoic acid methyl ester
    • NSC 9402
    • NSC-9402
    • Benzoic acid, methyl-, methyl ester
    • EINECS 201-932-2
    • 25567-11-7
    • o-Toluic Acid Methyl Ester
    • AI3-02357
    • DTXCID8028183
    • 2-TOLUIC ACID METHYL ESTER
    • methyl2-methylbenzoate
    • methyl-o-toluate
    • 2-methyl toluate
    • Methyl omethylbenzoate
    • Methyl 2methylbenzoate
    • methyl-2-methylbenzoate
    • UNII-MC8KDB9FUW
    • methyl 2-(methyl)benzoate
    • oToluic acid, methyl ester
    • METHYL ORTHO TOLUATE
    • o-Toluylic acid, methyl ester
    • SCHEMBL101601
    • Methyl 2-methylbenzoate, 99%
    • CHEMBL3184142
    • NSC9402
    • DTXSID101065575
    • 2-Methylbenzoic acid, methyl ester
    • oToluic acid, methyl ester (8CI)
    • Tox21_303461
    • Benzoic acid, 2methyl, methyl ester
    • Methyl ester of 2-Methylbenzoic acid
    • o-Toluic acid, methyl ester (8CI)
    • AKOS008904530
    • AB00946
    • CS-W018154
    • FM71304
    • PS-5425
    • SDCCGMLS-0066273.P001
    • CAS-89-71-4
    • NCGC00257351-01
    • DB-013635
    • NS00039340
    • T0296
    • EN300-91677
    • D70904
    • Q27283847
    • Z18382338
    • F0001-2198
    • 201-932-2

  • Applications

    Methyl o-toluate (CAS 89-71-4) is an aromatic ester used primarily as an intermediate in the synthesis of aroma chemicals and related benzoate derivatives. In industry, it is employed as a fragrance ingredient in perfumery and cosmetics, and as a component in household cleaning formulations. It can act as a solvent or co-solvent in coatings, inks, and adhesive systems. It also serves as an intermediate in industrial manufacturing for the production of specialty chemicals such as dyes and agrochemical precursors, and may be considered for pharmaceutical synthesis routes under appropriate controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 846.24
    methanol 657.34
    isopropanol 683.39
    water 9.05
    ethyl acetate 713.61
    n-propanol 688.75
    acetone 994.64
    n-butanol 565.05
    acetonitrile 1503.06
    DMF 2024.77
    toluene 403.86
    isobutanol 500.26
    1,4-dioxane 1664.56
    methyl acetate 937.92
    THF 1196.66
    2-butanone 835.64
    n-pentanol 423.49
    sec-butanol 624.98
    n-hexane 73.94
    ethylene glycol 342.66
    NMP 1010.06
    cyclohexane 138.2
    DMSO 1141.33
    n-butyl acetate 422.66
    n-octanol 354.68
    chloroform 3278.83
    n-propyl acetate 483.71
    acetic acid 709.65
    dichloromethane 3582.62
    cyclohexanone 1041.18
    propylene glycol 280.55
    isopropyl acetate 356.13
    DMAc 829.83
    2-ethoxyethanol 647.72
    isopentanol 387.11
    n-heptane 72.31
    ethyl formate 809.56
    1,2-dichloroethane 1895.39
    n-hexanol 439.24
    2-methoxyethanol 1026.3
    isobutyl acetate 249.95
    tetrachloromethane 480.61
    n-pentyl acetate 325.82
    transcutol 711.46
    n-heptanol 298.93
    ethylbenzene 295.19
    MIBK 336.84
    2-propoxyethanol 599.53
    tert-butanol 697.53
    MTBE 446.62
    2-butoxyethanol 401.9
    propionic acid 694.64
    o-xylene 296.91
    formic acid 289.04
    diethyl ether 603.52
    m-xylene 312.71
    p-xylene 365.48
    chlorobenzene 677.43
    dimethyl carbonate 412.67
    n-octane 52.69
    formamide 692.66
    cyclopentanone 1155.76
    2-pentanone 611.04
    anisole 522.02
    cyclopentyl methyl ether 543.39
    gamma-butyrolactone 1383.13
    1-methoxy-2-propanol 682.82
    pyridine 1165.03
    3-pentanone 495.66
    furfural 1163.2
    n-dodecane 48.52
    diethylene glycol 516.88
    diisopropyl ether 166.93
    tert-amyl alcohol 565.52
    acetylacetone 598.46
    n-hexadecane 56.15
    acetophenone 439.42
    methyl propionate 648.94
    isopentyl acetate 329.57
    trichloroethylene 3104.73
    n-nonanol 285.99
    cyclohexanol 529.11
    benzyl alcohol 419.73
    2-ethylhexanol 260.63
    isooctanol 228.24
    dipropyl ether 283.93
    1,2-dichlorobenzene 643.67
    ethyl lactate 266.51
    propylene carbonate 778.7
    n-methylformamide 1347.62
    2-pentanol 391.45
    n-pentane 83.75
    1-propoxy-2-propanol 418.49
    1-methoxy-2-propyl acetate 353.76
    2-(2-methoxypropoxy) propanol 305.87
    mesitylene 217.82
    ε-caprolactone 776.58
    p-cymene 169.16
    epichlorohydrin 1639.08
    1,1,1-trichloroethane 1359.6
    2-aminoethanol 486.57
    morpholine-4-carbaldehyde 1084.0
    sulfolane 1357.57
    2,2,4-trimethylpentane 49.67
    2-methyltetrahydrofuran 854.85
    n-hexyl acetate 480.79
    isooctane 42.21
    2-(2-butoxyethoxy)ethanol 410.65
    sec-butyl acetate 254.51
    tert-butyl acetate 341.98
    decalin 80.85
    glycerin 366.12
    diglyme 796.11
    acrylic acid 643.51
    isopropyl myristate 190.89
    n-butyric acid 701.63
    acetyl acetate 388.79
    di(2-ethylhexyl) phthalate 156.27
    ethyl propionate 420.61
    nitromethane 1632.94
    1,2-diethoxyethane 387.73
    benzonitrile 639.78
    trioctyl phosphate 139.83
    1-bromopropane 886.42
    gamma-valerolactone 1210.29
    n-decanol 219.39
    triethyl phosphate 180.02
    4-methyl-2-pentanol 200.45
    propionitrile 1015.98
    vinylene carbonate 886.66
    1,1,2-trichlorotrifluoroethane 899.94
    DMS 355.81
    cumene 202.12
    2-octanol 251.62
    2-hexanone 430.06
    octyl acetate 258.89
    limonene 212.96
    1,2-dimethoxyethane 1038.76
    ethyl orthosilicate 163.06
    tributyl phosphate 148.61
    diacetone alcohol 426.21
    N,N-dimethylaniline 342.62
    acrylonitrile 1362.0
    aniline 493.54
    1,3-propanediol 590.43
    bromobenzene 758.93
    dibromomethane 2130.07
    1,1,2,2-tetrachloroethane 1978.7
    2-methyl-cyclohexyl acetate 244.43
    tetrabutyl urea 212.23
    diisobutyl methanol 160.93
    2-phenylethanol 376.07
    styrene 370.29
    dioctyl adipate 231.64
    dimethyl sulfate 527.44
    ethyl butyrate 348.92
    methyl lactate 330.49
    butyl lactate 236.86
    diethyl carbonate 275.76
    propanediol butyl ether 343.33
    triethyl orthoformate 222.49
    p-tert-butyltoluene 164.51
    methyl 4-tert-butylbenzoate 372.32
    morpholine 1517.55
    tert-butylamine 428.87
    n-dodecanol 169.69
    dimethoxymethane 874.42
    ethylene carbonate 727.98
    cyrene 333.45
    2-ethoxyethyl acetate 352.75
    2-ethylhexyl acetate 251.29
    1,2,4-trichlorobenzene 654.9
    4-methylpyridine 929.36
    dibutyl ether 287.74
    2,6-dimethyl-4-heptanol 160.93
    DEF 720.04
    dimethyl isosorbide 469.91
    tetrachloroethylene 1374.05
    eugenol 356.27
    triacetin 348.53
    span 80 269.45
    1,4-butanediol 292.03
    1,1-dichloroethane 1700.55
    2-methyl-1-pentanol 321.06
    methyl formate 1045.99
    2-methyl-1-butanol 399.25
    n-decane 76.56
    butyronitrile 900.24
    3,7-dimethyl-1-octanol 241.25
    1-chlorooctane 281.21
    1-chlorotetradecane 115.11
    n-nonane 77.51
    undecane 60.03
    tert-butylcyclohexane 74.27
    cyclooctane 50.76
    cyclopentanol 610.33
    tetrahydropyran 1071.1
    tert-amyl methyl ether 335.42
    2,5,8-trioxanonane 506.42
    1-hexene 265.01
    2-isopropoxyethanol 419.95
    2,2,2-trifluoroethanol 354.25
    methyl butyrate 593.96

    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