Benzoic acid, 3-methyl-, methyl ester

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  • Identifiers

    CAS number
    99-36-5

    Molecular formula
    C9H10O2

    SMILES
    CC1=CC(=CC=C1)C(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 87.14%
    Sweet 73.41%
    Floral 72.4%
    Cherry 57.94%
    Almond 40.99%
    Anisic 39.2%
    Powdery 34.98%
    Grape 34.66%
    Phenolic 33.88%
    Bitter 33.62%

     

    Flavor
    Sweet 61.5%
    Herbal 56.91%
    Balsam 49.35%
    Fruity 49.29%
    Floral 46.28%
    Tobacco 40.26%
    Cherry 38.82%
    Powdery 37.39%
    Wintergreen 33.82%
    Minty 33.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.63 (neutral)

    Molecular weight
    150.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 88.53 ˚C est.

  • Synonyms

    • 99-36-5
    • METHYL M-TOLUATE
    • Methyl 3-toluate
    • Methyl m-methylbenzoate
    • Benzoic acid, 3-methyl-, methyl ester
    • m-Toluic acid, methyl ester
    • L4Z76VHS8D
    • NSC-20004
    • DTXSID2059196
    • methyl meta-toluate
    • RefChem:815646
    • DTXCID0049105
    • 202-753-2
    • Methyl 3-methylbenzoate
    • 3-Methylbenzoic Acid Methyl Ester
    • meta-Toluic acid, methyl ester
    • methyl3-methylbenzoate
    • MFCD00008436
    • m-Toluic Acid Methyl Ester
    • m-Toluylic acid, methyl ester
    • methyl-m-toluate
    • EINECS 202-753-2
    • NSC 20004
    • AI3-24382
    • UNII-L4Z76VHS8D
    • 3-toluic acid methyl ester
    • SCHEMBL40429
    • SCHEMBL127694
    • orb3030203
    • SCHEMBL1100872
    • SCHEMBL4282584
    • SCHEMBL6972854
    • SCHEMBL8026225
    • SCHEMBL11088791
    • SCHEMBL29534771
    • 3-methyl benzoic acid methyl ester
    • 3-Methyl-benzoic acid methyl ester
    • 3-Methylbenzoic acid, methyl ester
    • NSC20004
    • NSC69227
    • STR08448
    • NSC-69227
    • SBB063121
    • STK090038
    • AKOS003596835
    • FM71240
    • PS-4692
    • SY006292
    • DB-032003
    • CS-0008741
    • NS00040549
    • ST50680148
    • T1258
    • EN300-61970
    • F20909
    • F358396
    • Q63392398
    • Z18750812
    • InChI=1/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H
    • 99-36-5

  • Applications

    Benzoic acid, 3-methyl-, methyl ester (CAS 99-36-5), commonly known as methyl 3-methylbenzoate, is used as a fragrance ingredient in perfumery and cosmetics; it also contributes aroma notes in flavor applications for food and beverages. It serves as a solvent and processing aid in industrial manufacturing and as an intermediate in the synthesis of dyes and pharmaceutical intermediates. Additionally, in coatings, inks, and adhesives, it is used as a solvent component or processing additive. In the polymers/plastics sector, it can function as a building block for related compounds. It is also encountered in household products with fragrance, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 386.66
    methanol 427.24
    isopropanol 287.46
    water 1.33
    ethyl acetate 237.25
    n-propanol 295.02
    acetone 272.37
    n-butanol 296.03
    acetonitrile 366.59
    DMF 663.39
    toluene 259.0
    isobutanol 217.15
    1,4-dioxane 569.08
    methyl acetate 293.71
    THF 393.31
    2-butanone 299.65
    n-pentanol 231.86
    sec-butanol 277.66
    n-hexane 20.32
    ethylene glycol 117.55
    NMP 302.87
    cyclohexane 41.02
    DMSO 318.98
    n-butyl acetate 195.85
    n-octanol 167.74
    chloroform 860.52
    n-propyl acetate 166.32
    acetic acid 235.52
    dichloromethane 824.51
    cyclohexanone 314.91
    propylene glycol 104.25
    isopropyl acetate 115.09
    DMAc 392.73
    2-ethoxyethanol 308.31
    isopentanol 236.04
    n-heptane 31.55
    ethyl formate 264.55
    1,2-dichloroethane 422.8
    n-hexanol 267.69
    2-methoxyethanol 476.67
    isobutyl acetate 96.69
    tetrachloromethane 119.67
    n-pentyl acetate 123.76
    transcutol 502.76
    n-heptanol 150.73
    ethylbenzene 153.37
    MIBK 137.54
    2-propoxyethanol 322.56
    tert-butanol 362.12
    MTBE 217.41
    2-butoxyethanol 213.03
    propionic acid 189.43
    o-xylene 168.4
    formic acid 121.05
    diethyl ether 217.01
    m-xylene 171.99
    p-xylene 171.91
    chlorobenzene 235.14
    dimethyl carbonate 114.52
    n-octane 17.28
    formamide 234.3
    cyclopentanone 298.14
    2-pentanone 214.91
    anisole 259.95
    cyclopentyl methyl ether 167.55
    gamma-butyrolactone 323.3
    1-methoxy-2-propanol 297.07
    pyridine 479.28
    3-pentanone 164.77
    furfural 412.33
    n-dodecane 17.48
    diethylene glycol 251.57
    diisopropyl ether 57.2
    tert-amyl alcohol 288.59
    acetylacetone 188.61
    n-hexadecane 19.94
    acetophenone 206.17
    methyl propionate 202.99
    isopentyl acetate 164.03
    trichloroethylene 764.79
    n-nonanol 140.54
    cyclohexanol 210.75
    benzyl alcohol 242.97
    2-ethylhexanol 156.89
    isooctanol 116.78
    dipropyl ether 142.15
    1,2-dichlorobenzene 202.33
    ethyl lactate 100.64
    propylene carbonate 222.3
    n-methylformamide 356.13
    2-pentanol 178.56
    n-pentane 24.45
    1-propoxy-2-propanol 218.12
    1-methoxy-2-propyl acetate 159.28
    2-(2-methoxypropoxy) propanol 185.96
    mesitylene 93.72
    ε-caprolactone 262.02
    p-cymene 90.26
    epichlorohydrin 492.93
    1,1,1-trichloroethane 364.78
    2-aminoethanol 198.69
    morpholine-4-carbaldehyde 408.42
    sulfolane 307.94
    2,2,4-trimethylpentane 19.03
    2-methyltetrahydrofuran 296.64
    n-hexyl acetate 191.57
    isooctane 15.64
    2-(2-butoxyethoxy)ethanol 245.17
    sec-butyl acetate 104.39
    tert-butyl acetate 127.37
    decalin 29.26
    glycerin 147.08
    diglyme 436.83
    acrylic acid 171.37
    isopropyl myristate 81.81
    n-butyric acid 248.36
    acetyl acetate 124.91
    di(2-ethylhexyl) phthalate 81.08
    ethyl propionate 141.76
    nitromethane 372.99
    1,2-diethoxyethane 199.63
    benzonitrile 285.95
    trioctyl phosphate 62.69
    1-bromopropane 273.44
    gamma-valerolactone 393.61
    n-decanol 104.98
    triethyl phosphate 80.07
    4-methyl-2-pentanol 98.45
    propionitrile 320.28
    vinylene carbonate 262.28
    1,1,2-trichlorotrifluoroethane 318.03
    DMS 118.17
    cumene 99.63
    2-octanol 104.42
    2-hexanone 181.93
    octyl acetate 109.9
    limonene 117.73
    1,2-dimethoxyethane 453.72
    ethyl orthosilicate 77.71
    tributyl phosphate 66.0
    diacetone alcohol 196.21
    N,N-dimethylaniline 180.15
    acrylonitrile 404.92
    aniline 270.81
    1,3-propanediol 273.2
    bromobenzene 250.25
    dibromomethane 535.61
    1,1,2,2-tetrachloroethane 529.14
    2-methyl-cyclohexyl acetate 122.81
    tetrabutyl urea 100.35
    diisobutyl methanol 89.58
    2-phenylethanol 216.27
    styrene 189.28
    dioctyl adipate 108.79
    dimethyl sulfate 131.09
    ethyl butyrate 155.25
    methyl lactate 114.11
    butyl lactate 105.84
    diethyl carbonate 120.22
    propanediol butyl ether 176.24
    triethyl orthoformate 104.28
    p-tert-butyltoluene 86.3
    methyl 4-tert-butylbenzoate 166.58
    morpholine 565.43
    tert-butylamine 216.71
    n-dodecanol 79.74
    dimethoxymethane 353.17
    ethylene carbonate 198.69
    cyrene 163.15
    2-ethoxyethyl acetate 169.6
    2-ethylhexyl acetate 125.06
    1,2,4-trichlorobenzene 217.6
    4-methylpyridine 441.69
    dibutyl ether 126.61
    2,6-dimethyl-4-heptanol 89.58
    DEF 264.05
    dimethyl isosorbide 248.52
    tetrachloroethylene 346.95
    eugenol 181.81
    triacetin 140.58
    span 80 151.77
    1,4-butanediol 128.27
    1,1-dichloroethane 427.05
    2-methyl-1-pentanol 203.7
    methyl formate 265.87
    2-methyl-1-butanol 225.09
    n-decane 27.25
    butyronitrile 327.59
    3,7-dimethyl-1-octanol 134.49
    1-chlorooctane 107.36
    1-chlorotetradecane 44.9
    n-nonane 26.05
    undecane 21.41
    tert-butylcyclohexane 29.13
    cyclooctane 16.0
    cyclopentanol 189.7
    tetrahydropyran 348.81
    tert-amyl methyl ether 172.57
    2,5,8-trioxanonane 316.3
    1-hexene 91.78
    2-isopropoxyethanol 209.51
    2,2,2-trifluoroethanol 95.8
    methyl butyrate 207.4

    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