3,4,5-Trimethylbenzoic acid

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  • Identifiers

    CAS number
    1076-88-6

    Molecular formula
    C10H12O2

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 40.71%
    Animal 39.39%
    Floral 33.12%
    Dry 32.15%
    Fatty 29.76%
    Sweet 28.87%
    Powdery 28.74%
    Spicy 26.85%
    Musk 26.78%
    Leathery 25.61%

     

    Flavor
    Phenolic 49.91%
    Woody 37.0%
    Sweet 29.96%
    Mild 27.54%
    Powdery 27.03%
    Nutty 26.92%
    Dry 26.55%
    Odorless 24.68%
    Tobacco 24.41%
    Medicinal 24.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.43 (neutral)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    304°C

    Flash point

    • 143.09 ˚C est.

  • Synonyms

    • 3,4,5-Trimethylbenzoic acid
    • 1076-88-6
    • DTXSID80148116
    • RefChem:1065691
    • DTXCID0070607
    • Benzoic acid,3,4,5-trimethyl-
    • Benzoic acid, 3,4,5-trimethyl-
    • MFCD00184980
    • 3,4,5-Trimethyl-benzoic acid
    • SCHEMBL1572119
    • SCHEMBL27779988
    • STR05211
    • AKOS006273034
    • SY345945
    • DB-040776
    • CS-0153613
    • D94858
    • EN300-100220
    • Z1198151785
    • 1076-88-6

  • Applications

    3,4,5-Trimethylbenzoic acid (CAS 1076-88-6) is used as an intermediate in the synthesis of specialty chemicals, with primary applications in fragrance and perfumery as a precursor to aroma compounds; in cosmetics and personal care as a precursor for fragrance components and to tune sensorial properties; in the chemical industry and coatings/inks as a source to prepare benzoate esters for polymers and coatings; in polymer chemistry as a building block for functionalized esters or polymer additives; and as a building block in the synthesis of pharmaceutical and agrochemical intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 308.3
    methanol 271.61
    isopropanol 224.24
    water 1.22
    ethyl acetate 230.46
    n-propanol 271.32
    acetone 403.71
    n-butanol 199.16
    acetonitrile 295.66
    DMF 844.26
    toluene 74.54
    isobutanol 149.59
    1,4-dioxane 517.05
    methyl acetate 252.83
    THF 770.29
    2-butanone 380.83
    n-pentanol 114.88
    sec-butanol 174.58
    n-hexane 5.85
    ethylene glycol 52.46
    NMP 354.8
    cyclohexane 5.9
    DMSO 417.17
    n-butyl acetate 130.03
    n-octanol 74.19
    chloroform 222.91
    n-propyl acetate 80.36
    acetic acid 95.16
    dichloromethane 337.85
    cyclohexanone 279.55
    propylene glycol 59.95
    isopropyl acetate 102.48
    DMAc 384.7
    2-ethoxyethanol 181.88
    isopentanol 137.51
    n-heptane 9.89
    ethyl formate 159.09
    1,2-dichloroethane 280.72
    n-hexanol 187.24
    2-methoxyethanol 377.42
    isobutyl acetate 43.33
    tetrachloromethane 41.92
    n-pentyl acetate 82.41
    transcutol 184.75
    n-heptanol 93.93
    ethylbenzene 46.82
    MIBK 114.95
    2-propoxyethanol 305.86
    tert-butanol 277.53
    MTBE 194.24
    2-butoxyethanol 149.03
    propionic acid 111.01
    o-xylene 53.19
    formic acid 59.49
    diethyl ether 209.0
    m-xylene 62.63
    p-xylene 55.96
    chlorobenzene 91.93
    dimethyl carbonate 81.94
    n-octane 5.82
    formamide 173.4
    cyclopentanone 547.32
    2-pentanone 271.17
    anisole 123.02
    cyclopentyl methyl ether 193.34
    gamma-butyrolactone 473.74
    1-methoxy-2-propanol 294.65
    pyridine 240.9
    3-pentanone 166.3
    furfural 241.46
    n-dodecane 5.36
    diethylene glycol 175.36
    diisopropyl ether 42.29
    tert-amyl alcohol 194.45
    acetylacetone 187.14
    n-hexadecane 6.11
    acetophenone 89.11
    methyl propionate 207.29
    isopentyl acetate 113.88
    trichloroethylene 361.79
    n-nonanol 67.4
    cyclohexanol 92.43
    benzyl alcohol 87.07
    2-ethylhexanol 86.5
    isooctanol 67.02
    dipropyl ether 93.51
    1,2-dichlorobenzene 77.95
    ethyl lactate 43.79
    propylene carbonate 145.02
    n-methylformamide 413.22
    2-pentanol 114.36
    n-pentane 6.85
    1-propoxy-2-propanol 171.55
    1-methoxy-2-propyl acetate 137.11
    2-(2-methoxypropoxy) propanol 86.86
    mesitylene 34.63
    ε-caprolactone 199.03
    p-cymene 39.84
    epichlorohydrin 637.06
    1,1,1-trichloroethane 169.26
    2-aminoethanol 122.66
    morpholine-4-carbaldehyde 343.14
    sulfolane 369.29
    2,2,4-trimethylpentane 6.56
    2-methyltetrahydrofuran 403.25
    n-hexyl acetate 110.41
    isooctane 5.72
    2-(2-butoxyethoxy)ethanol 130.36
    sec-butyl acetate 55.12
    tert-butyl acetate 116.27
    decalin 7.37
    glycerin 71.71
    diglyme 222.86
    acrylic acid 74.08
    isopropyl myristate 44.46
    n-butyric acid 143.82
    acetyl acetate 75.06
    di(2-ethylhexyl) phthalate 41.46
    ethyl propionate 85.27
    nitromethane 293.52
    1,2-diethoxyethane 118.27
    benzonitrile 97.0
    trioctyl phosphate 37.69
    1-bromopropane 135.28
    gamma-valerolactone 486.71
    n-decanol 53.39
    triethyl phosphate 40.33
    4-methyl-2-pentanol 64.13
    propionitrile 234.99
    vinylene carbonate 130.3
    1,1,2-trichlorotrifluoroethane 142.93
    DMS 70.89
    cumene 34.48
    2-octanol 60.49
    2-hexanone 120.21
    octyl acetate 63.66
    limonene 51.86
    1,2-dimethoxyethane 278.2
    ethyl orthosilicate 39.05
    tributyl phosphate 34.42
    diacetone alcohol 165.55
    N,N-dimethylaniline 77.09
    acrylonitrile 253.27
    aniline 97.42
    1,3-propanediol 182.62
    bromobenzene 86.06
    dibromomethane 200.86
    1,1,2,2-tetrachloroethane 219.96
    2-methyl-cyclohexyl acetate 71.22
    tetrabutyl urea 56.24
    diisobutyl methanol 48.94
    2-phenylethanol 126.6
    styrene 47.77
    dioctyl adipate 51.82
    dimethyl sulfate 116.85
    ethyl butyrate 84.28
    methyl lactate 73.48
    butyl lactate 56.39
    diethyl carbonate 51.67
    propanediol butyl ether 85.94
    triethyl orthoformate 52.08
    p-tert-butyltoluene 42.44
    methyl 4-tert-butylbenzoate 96.17
    morpholine 576.7
    tert-butylamine 138.53
    n-dodecanol 40.01
    dimethoxymethane 411.5
    ethylene carbonate 109.13
    cyrene 98.63
    2-ethoxyethyl acetate 110.47
    2-ethylhexyl acetate 85.72
    1,2,4-trichlorobenzene 80.52
    4-methylpyridine 231.25
    dibutyl ether 55.65
    2,6-dimethyl-4-heptanol 48.94
    DEF 226.61
    dimethyl isosorbide 178.75
    tetrachloroethylene 131.43
    eugenol 93.63
    triacetin 61.32
    span 80 75.9
    1,4-butanediol 64.21
    1,1-dichloroethane 240.19
    2-methyl-1-pentanol 93.36
    methyl formate 256.96
    2-methyl-1-butanol 128.83
    n-decane 8.27
    butyronitrile 215.07
    3,7-dimethyl-1-octanol 60.98
    1-chlorooctane 39.84
    1-chlorotetradecane 17.26
    n-nonane 7.04
    undecane 6.67
    tert-butylcyclohexane 9.07
    cyclooctane 3.02
    cyclopentanol 163.25
    tetrahydropyran 326.0
    tert-amyl methyl ether 129.86
    2,5,8-trioxanonane 147.34
    1-hexene 36.24
    2-isopropoxyethanol 118.4
    2,2,2-trifluoroethanol 47.73
    methyl butyrate 108.73

    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