P-Toluic Acid

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  • Identifiers

    CAS number
    99-94-5

    Molecular formula
    C8H8O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 57.74%
    Floral 45.83%
    Sweet 44.9%
    Balsamic 42.9%
    Honey 40.96%
    Animal 40.23%
    Powdery 34.98%
    Aromatic 33.63%
    Almond 33.27%
    Bitter 32.94%

     

    Flavor
    Phenolic 59.78%
    Sweet 54.43%
    Balsam 47.41%
    Faint 39.35%
    Nutty 37.45%
    Balsamic 35.12%
    Almond 34.74%
    Mild 33.17%
    Honey 32.02%
    Hawthorn 31.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.95 (neutral)

    Molecular weight
    136.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 356 to 360 °F (NTP, 1992)
    • 181 °C

    Boiling point

    • 525 to 527 °F at 760 mmHg (NTP, 1992)

    Flash point

    • 133.0 ˚C est.

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)
    • 0.34 mg/mL at 25 °C

  • Synonyms

    • 4-Methylbenzoic acid
    • P-TOLUIC ACID
    • 99-94-5
    • 4-Toluic acid
    • p-Methylbenzoic acid
    • Crithminic acid
    • Benzoic acid, 4-methyl-
    • p-Toluylic acid
    • p-Carboxytoluene
    • Toluenecarboxylic acid
    • A26GBX5SSV
    • DTXSID6021618
    • NSC-2215
    • DTXCID801618
    • CHEBI:36635
    • RefChem:858222
    • 202-803-3
    • para-Toluic acid
    • MFCD00002565
    • 4-Methyl-Benzoic Acid
    • Toluate
    • NSC 2215
    • 4-Methyl benzoic acid
    • p-toluic-2,3,5,6-d4 acid
    • Supported benzoic acid (100-200/2.5-3.0)
    • 4-Methylbenzoic acid(Flakes or Chunks or Granular)
    • p-toluicacid
    • 4MA
    • 4-MethylbenzoicAcid
    • EINECS 202-803-3
    • UNII-A26GBX5SSV
    • BRN 0507600
    • Crithmic acid
    • rho-toluic acid
    • AI3-15627
    • para toluic acid
    • 4-methylbenzic acid
    • p-methyl benzoic acid
    • p-Tolylcarboxylic acid
    • p-Toluic acid, 98%
    • Benzoic acid,4-methyl-
    • TOLUIC ACID, P-
    • bmse000414
    • WLN: QVR D1
    • NCIOpen2_001271
    • SAMPL4, O2
    • P-TOLUIC ACID [MI]
    • SCHEMBL93638
    • SCHEMBL94869
    • 4-methylbenzenecarboxylic acid
    • CHEMBL21708
    • SCHEMBL409672
    • orb1311048
    • SCHEMBL1869090
    • SCHEMBL4305389
    • SCHEMBL16267153
    • NSC2215
    • 2420-97-5 (cadmium salt)
    • BDBM197303
    • p-Toluic acid, analytical standard
    • CS-D0602
    • Tox21_201091
    • MSK002086
    • SBB040516
    • STK498227
    • AKOS000119644
    • AC-3061
    • BS-3777
    • FT38107
    • CAS-99-94-5
    • NCGC00091128-01
    • NCGC00091128-02
    • NCGC00258643-01
    • HY-76547
    • SY003713
    • NS00005898
    • ST50213865
    • T0293
    • EN300-18325
    • C01454
    • D70680
    • p-Toluic acid(Discontinued,See C4X-106863)
    • p-Toluic acid, Vetec(TM) reagent grade, 98%
    • AB-131/40170882
    • F094627
    • Q1607905
    • Z57902424
    • F1679-0157
    • 4-Methylbenzoic acid; p-Toluylic acid; Crithminic acid; Toluenecarboxylic acid
    • InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10
    • 99-94-5

  • Applications

    P-Toluic Acid (CAS 99-94-5) is primarily used as an intermediate in organic synthesis, serving as a versatile building block for the preparation of esters, amides, and other benzoic acid derivatives. In industrial manufacturing it is commonly employed to furnish pharmaceutical intermediates and dye or pigment precursors, and it can act as a starting point for monomers or additives in polymer, coating, and adhesive formulations. In fragrance and cosmetic chemistry it may serve as a precursor to aroma-related compounds, while in cleaning and household product development it can be derivatized into specialty ingredients. Overall, its applications are that of a generic synthetic building block with use constrained by regulatory and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 137.68
    methanol 89.24
    isopropanol 104.43
    water 0.62
    ethyl acetate 160.29
    n-propanol 110.89
    acetone 171.07
    n-butanol 100.81
    acetonitrile 95.91
    DMF 534.43
    toluene 6.58
    isobutanol 75.77
    1,4-dioxane 260.71
    methyl acetate 157.35
    THF 337.87
    2-butanone 154.52
    n-pentanol 65.71
    sec-butanol 94.33
    n-hexane 1.07
    ethylene glycol 35.41
    NMP 386.92
    cyclohexane 0.88
    DMSO 304.84
    n-butyl acetate 89.33
    n-octanol 52.52
    chloroform 30.7
    n-propyl acetate 66.16
    acetic acid 153.45
    dichloromethane 69.66
    cyclohexanone 150.54
    propylene glycol 65.59
    isopropyl acetate 86.75
    DMAc 347.64
    2-ethoxyethanol 135.8
    isopentanol 93.72
    n-heptane 3.04
    ethyl formate 93.74
    1,2-dichloroethane 59.55
    n-hexanol 83.37
    2-methoxyethanol 269.24
    isobutyl acetate 38.86
    tetrachloromethane 5.33
    n-pentyl acetate 57.63
    transcutol 384.43
    n-heptanol 56.12
    ethylbenzene 8.21
    MIBK 77.73
    2-propoxyethanol 184.81
    tert-butanol 164.19
    MTBE 73.73
    2-butoxyethanol 108.82
    propionic acid 128.84
    o-xylene 11.0
    formic acid 67.56
    diethyl ether 56.89
    m-xylene 12.23
    p-xylene 12.44
    chlorobenzene 19.49
    dimethyl carbonate 64.35
    n-octane 1.69
    formamide 180.16
    cyclopentanone 273.49
    2-pentanone 123.83
    anisole 57.56
    cyclopentyl methyl ether 84.74
    gamma-butyrolactone 364.16
    1-methoxy-2-propanol 233.85
    pyridine 82.67
    3-pentanone 69.7
    furfural 195.52
    n-dodecane 2.85
    diethylene glycol 144.02
    diisopropyl ether 19.16
    tert-amyl alcohol 126.02
    acetylacetone 149.23
    n-hexadecane 3.19
    acetophenone 60.79
    methyl propionate 133.24
    isopentyl acetate 80.29
    trichloroethylene 101.93
    n-nonanol 48.13
    cyclohexanol 47.68
    benzyl alcohol 49.53
    2-ethylhexanol 53.67
    isooctanol 46.19
    dipropyl ether 42.74
    1,2-dichlorobenzene 27.19
    ethyl lactate 48.36
    propylene carbonate 165.01
    n-methylformamide 210.29
    2-pentanol 66.76
    n-pentane 1.19
    1-propoxy-2-propanol 128.3
    1-methoxy-2-propyl acetate 125.93
    2-(2-methoxypropoxy) propanol 116.47
    mesitylene 10.26
    ε-caprolactone 168.72
    p-cymene 17.17
    epichlorohydrin 341.05
    1,1,1-trichloroethane 36.02
    2-aminoethanol 96.03
    morpholine-4-carbaldehyde 325.71
    sulfolane 352.18
    2,2,4-trimethylpentane 2.54
    2-methyltetrahydrofuran 207.88
    n-hexyl acetate 82.04
    isooctane 2.55
    2-(2-butoxyethoxy)ethanol 167.78
    sec-butyl acetate 49.84
    tert-butyl acetate 102.06
    decalin 2.45
    glycerin 88.79
    diglyme 258.68
    acrylic acid 98.06
    isopropyl myristate 38.34
    n-butyric acid 151.09
    acetyl acetate 79.62
    di(2-ethylhexyl) phthalate 42.87
    ethyl propionate 68.48
    nitromethane 314.05
    1,2-diethoxyethane 100.95
    benzonitrile 47.58
    trioctyl phosphate 37.53
    1-bromopropane 20.02
    gamma-valerolactone 341.9
    n-decanol 39.89
    triethyl phosphate 40.43
    4-methyl-2-pentanol 49.41
    propionitrile 64.35
    vinylene carbonate 119.86
    1,1,2-trichlorotrifluoroethane 143.7
    DMS 71.28
    cumene 11.68
    2-octanol 35.95
    2-hexanone 66.45
    octyl acetate 52.85
    limonene 24.68
    1,2-dimethoxyethane 195.51
    ethyl orthosilicate 35.83
    tributyl phosphate 39.86
    diacetone alcohol 174.67
    N,N-dimethylaniline 44.96
    acrylonitrile 92.64
    aniline 32.2
    1,3-propanediol 147.39
    bromobenzene 13.95
    dibromomethane 27.06
    1,1,2,2-tetrachloroethane 71.18
    2-methyl-cyclohexyl acetate 64.45
    tetrabutyl urea 53.89
    diisobutyl methanol 34.64
    2-phenylethanol 67.19
    styrene 8.33
    dioctyl adipate 64.49
    dimethyl sulfate 117.24
    ethyl butyrate 72.25
    methyl lactate 83.83
    butyl lactate 57.03
    diethyl carbonate 50.12
    propanediol butyl ether 103.85
    triethyl orthoformate 49.05
    p-tert-butyltoluene 18.26
    methyl 4-tert-butylbenzoate 91.5
    morpholine 304.15
    tert-butylamine 66.56
    n-dodecanol 31.0
    dimethoxymethane 187.49
    ethylene carbonate 98.15
    cyrene 123.55
    2-ethoxyethyl acetate 97.01
    2-ethylhexyl acetate 59.44
    1,2,4-trichlorobenzene 41.13
    4-methylpyridine 73.96
    dibutyl ether 37.67
    2,6-dimethyl-4-heptanol 34.64
    DEF 166.25
    dimethyl isosorbide 206.6
    tetrachloroethylene 34.11
    eugenol 84.34
    triacetin 89.33
    span 80 98.88
    1,4-butanediol 53.05
    1,1-dichloroethane 40.62
    2-methyl-1-pentanol 66.8
    methyl formate 139.39
    2-methyl-1-butanol 81.09
    n-decane 3.66
    butyronitrile 72.48
    3,7-dimethyl-1-octanol 50.27
    1-chlorooctane 18.19
    1-chlorotetradecane 9.66
    n-nonane 2.79
    undecane 3.35
    tert-butylcyclohexane 3.27
    cyclooctane 0.52
    cyclopentanol 93.04
    tetrahydropyran 112.83
    tert-amyl methyl ether 62.23
    2,5,8-trioxanonane 196.19
    1-hexene 6.9
    2-isopropoxyethanol 91.8
    2,2,2-trifluoroethanol 64.77
    methyl butyrate 83.02

    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