3,4-Dimethylbenzoic acid

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  • Identifiers

    CAS number
    619-04-5

    Molecular formula
    C9H10O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 47.44%
    Floral 41.22%
    Animal 40.62%
    Sweet 30.88%
    Odorless 30.26%
    Powdery 29.71%
    Balsamic 28.72%
    Aromatic 27.06%
    Honey 26.83%
    Dry 26.28%

     

    Flavor
    Phenolic 59.4%
    Sweet 41.09%
    Nutty 35.02%
    Balsam 34.06%
    Faint 31.8%
    Mild 31.33%
    Powdery 30.45%
    Woody 28.97%
    Dry 27.88%
    Balsamic 27.52%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.24 (neutral)

    Molecular weight
    150.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Melting point expt.

    • 165 °C

    Flash point

    • 136.37 ˚C est.

    Solubility expt.

    • 0.129 mg/mL

  • Synonyms

    • 3,4-DIMETHYLBENZOIC ACID
    • 619-04-5
    • Benzoic acid, 3,4-dimethyl-
    • Z2TCZ088AV
    • DTXSID5060693
    • CHEBI:64818
    • RefChem:91209
    • DTXCID2043165
    • 210-576-7
    • MFCD00002524
    • 3,4-DiMethyl-Benzoic Acid
    • o-Xylene-4-carboxylic Acid
    • 1-Carboxy-3,4-dimethylbenzene
    • 3,4-Dimethylbenzoicacid
    • BRN 0907267
    • EINECS 210-576-7
    • UNII-Z2TCZ088AV
    • 3,4-dimethyl benzoic acid
    • 3, 4 dimethyl benzoic acid
    • 4-09-00-01803 (Beilstein Handbook Reference)
    • SCHEMBL310259
    • SCHEMBL501764
    • orb1307131
    • SCHEMBL4468254
    • SCHEMBL29421064
    • OPVAJFQBSDUNQA-UHFFFAOYSA-
    • 3,4-Dimethylbenzoic acid, 98%
    • SBB043550
    • STL169575
    • AKOS000120463
    • AC-8956
    • CS-W018150
    • DS-1853
    • EBC-616961
    • FD54829
    • FS-2351
    • HY-W017434
    • NCGC00338539-01
    • PD158345
    • SY001153
    • D1439
    • NS00015549
    • ST50194674
    • EN300-20154
    • AB01331517-02
    • AE-562/40207816
    • F044555
    • Q27133457
    • F3098-0374
    • Z104477078
    • InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
    • 619-04-5

  • Applications

    3,4-Dimethylbenzoic acid (CAS 619-04-5) is primarily used as an organic synthesis intermediate. In industry, it serves as a building block for pharmaceutical and agrochemical intermediates, enabling the preparation of benzoic acid derivatives such as esters and amides. It also acts as a precursor in the synthesis of specialty dyes and pigments, and may be used in fragrance chemistry as a potential aroma-building block. Additionally, it can be used in polymer and plastics chemistry as a starting material for functionalized benzoyl building blocks incorporated into specialty polymers or coating formulations. Usage is guided by formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 238.66
    methanol 170.1
    isopropanol 202.87
    water 1.1
    ethyl acetate 267.02
    n-propanol 227.34
    acetone 361.23
    n-butanol 174.99
    acetonitrile 282.89
    DMF 896.11
    toluene 42.13
    isobutanol 149.68
    1,4-dioxane 364.9
    methyl acetate 297.68
    THF 551.49
    2-butanone 387.85
    n-pentanol 102.34
    sec-butanol 173.26
    n-hexane 3.12
    ethylene glycol 46.37
    NMP 393.99
    cyclohexane 2.95
    DMSO 364.51
    n-butyl acetate 114.42
    n-octanol 61.87
    chloroform 144.15
    n-propyl acetate 86.19
    acetic acid 113.87
    dichloromethane 244.75
    cyclohexanone 236.27
    propylene glycol 66.25
    isopropyl acetate 118.58
    DMAc 535.45
    2-ethoxyethanol 164.15
    isopentanol 136.51
    n-heptane 6.6
    ethyl formate 165.89
    1,2-dichloroethane 198.99
    n-hexanol 142.22
    2-methoxyethanol 353.89
    isobutyl acetate 45.31
    tetrachloromethane 25.27
    n-pentyl acetate 72.35
    transcutol 230.23
    n-heptanol 77.46
    ethylbenzene 31.04
    MIBK 110.69
    2-propoxyethanol 240.54
    tert-butanol 280.55
    MTBE 171.02
    2-butoxyethanol 130.43
    propionic acid 143.94
    o-xylene 39.2
    formic acid 65.16
    diethyl ether 149.59
    m-xylene 42.49
    p-xylene 40.12
    chlorobenzene 63.46
    dimethyl carbonate 92.33
    n-octane 3.72
    formamide 201.08
    cyclopentanone 468.62
    2-pentanone 256.44
    anisole 102.56
    cyclopentyl methyl ether 143.88
    gamma-butyrolactone 474.22
    1-methoxy-2-propanol 285.22
    pyridine 191.52
    3-pentanone 166.57
    furfural 234.3
    n-dodecane 4.11
    diethylene glycol 148.44
    diisopropyl ether 34.13
    tert-amyl alcohol 205.85
    acetylacetone 207.16
    n-hexadecane 4.59
    acetophenone 86.09
    methyl propionate 238.56
    isopentyl acetate 103.9
    trichloroethylene 287.56
    n-nonanol 57.54
    cyclohexanol 77.04
    benzyl alcohol 78.28
    2-ethylhexanol 76.37
    isooctanol 59.48
    dipropyl ether 74.11
    1,2-dichlorobenzene 64.11
    ethyl lactate 48.59
    propylene carbonate 170.3
    n-methylformamide 396.08
    2-pentanol 107.16
    n-pentane 3.78
    1-propoxy-2-propanol 149.21
    1-methoxy-2-propyl acetate 141.55
    2-(2-methoxypropoxy) propanol 99.96
    mesitylene 25.11
    ε-caprolactone 195.45
    p-cymene 33.8
    epichlorohydrin 553.51
    1,1,1-trichloroethane 131.67
    2-aminoethanol 122.32
    morpholine-4-carbaldehyde 348.17
    sulfolane 361.74
    2,2,4-trimethylpentane 5.21
    2-methyltetrahydrofuran 344.32
    n-hexyl acetate 95.46
    isooctane 4.26
    2-(2-butoxyethoxy)ethanol 135.16
    sec-butyl acetate 60.44
    tert-butyl acetate 125.59
    decalin 5.19
    glycerin 80.37
    diglyme 228.06
    acrylic acid 99.98
    isopropyl myristate 40.76
    n-butyric acid 167.49
    acetyl acetate 94.47
    di(2-ethylhexyl) phthalate 40.93
    ethyl propionate 93.4
    nitromethane 347.17
    1,2-diethoxyethane 105.4
    benzonitrile 83.52
    trioctyl phosphate 35.43
    1-bromopropane 87.14
    gamma-valerolactone 447.56
    n-decanol 46.53
    triethyl phosphate 42.39
    4-methyl-2-pentanol 64.59
    propionitrile 206.16
    vinylene carbonate 143.34
    1,1,2-trichlorotrifluoroethane 155.45
    DMS 76.59
    cumene 27.47
    2-octanol 50.58
    2-hexanone 107.58
    octyl acetate 57.37
    limonene 44.9
    1,2-dimethoxyethane 241.24
    ethyl orthosilicate 39.33
    tributyl phosphate 34.98
    diacetone alcohol 190.58
    N,N-dimethylaniline 69.23
    acrylonitrile 246.03
    aniline 79.4
    1,3-propanediol 177.32
    bromobenzene 57.79
    dibromomethane 122.4
    1,1,2,2-tetrachloroethane 177.1
    2-methyl-cyclohexyl acetate 67.26
    tetrabutyl urea 53.68
    diisobutyl methanol 43.05
    2-phenylethanol 101.44
    styrene 32.85
    dioctyl adipate 51.83
    dimethyl sulfate 137.13
    ethyl butyrate 87.03
    methyl lactate 86.63
    butyl lactate 54.7
    diethyl carbonate 57.48
    propanediol butyl ether 88.37
    triethyl orthoformate 50.95
    p-tert-butyltoluene 34.67
    methyl 4-tert-butylbenzoate 95.09
    morpholine 439.44
    tert-butylamine 127.74
    n-dodecanol 35.42
    dimethoxymethane 322.53
    ethylene carbonate 115.93
    cyrene 109.44
    2-ethoxyethyl acetate 105.49
    2-ethylhexyl acetate 76.39
    1,2,4-trichlorobenzene 74.41
    4-methylpyridine 190.12
    dibutyl ether 44.83
    2,6-dimethyl-4-heptanol 43.05
    DEF 259.2
    dimethyl isosorbide 182.07
    tetrachloroethylene 98.46
    eugenol 89.99
    triacetin 69.11
    span 80 80.37
    1,4-butanediol 62.28
    1,1-dichloroethane 177.39
    2-methyl-1-pentanol 91.31
    methyl formate 244.43
    2-methyl-1-butanol 130.85
    n-decane 5.7
    butyronitrile 183.25
    3,7-dimethyl-1-octanol 56.79
    1-chlorooctane 29.83
    1-chlorotetradecane 14.03
    n-nonane 4.76
    undecane 4.92
    tert-butylcyclohexane 6.74
    cyclooctane 1.59
    cyclopentanol 139.82
    tetrahydropyran 224.93
    tert-amyl methyl ether 121.53
    2,5,8-trioxanonane 165.57
    1-hexene 22.32
    2-isopropoxyethanol 111.99
    2,2,2-trifluoroethanol 61.74
    methyl butyrate 118.78

    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