2,4,5-Trimethoxybenzoic acid

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  • Identifiers

    CAS number
    490-64-2

    Molecular formula
    C10H12O5

    SMILES
    COC1=CC(=C(C=C1C(=O)O)OC)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 67.89%
    Vanilla 62.15%
    Floral 56.77%
    Balsamic 47.07%
    Phenolic 45.96%
    Powdery 44.21%
    Spicy 44.08%
    Woody 37.91%
    Creamy 35.45%
    Smoky 32.18%

     

    Flavor
    Woody 32.93%
    Sweet 28.66%
    Spice 27.16%
    Odorless 26.86%
    Powdery 25.95%
    Faint 24.89%
    Bitter 24.73%
    Smoky 24.56%
    Phenolic 23.67%
    Vanilla 23.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.37 (neutral)

    Molecular weight
    212.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    366°C

    Flash point

    • 151.29 ˚C est.

  • Synonyms

    • 2,4,5-Trimethoxybenzoic acid
    • 490-64-2
    • Asaronic acid
    • Benzoic acid, 2,4,5-trimethoxy-
    • 9WDU77RBH9
    • DTXSID4060076
    • RefChem:565290
    • DTXCID2040658
    • 207-715-9
    • MFCD00002435
    • Asarylic acid
    • Calamonic acid
    • 3,4,6-Trimethoxybenzoic Acid; Asaronic Acid; Asarylic Acid; Calamonic Acid;
    • EINECS 207-715-9
    • AI3-38428
    • UNII-9WDU77RBH9
    • ASARYLALDEHYDE_met008
    • SCHEMBL347214
    • SCHEMBL4908947
    • 2,4,5-trimethoxy-benzoic acid
    • SCHEMBL29765241
    • CHEBI:167419
    • HY-Y0586
    • SBB040530
    • 2,4,5-Trimethoxybenzoic acid, 99%
    • AKOS000120293
    • EBC-152079
    • FT37856
    • AC-23556
    • AS-12059
    • PD166638
    • SY013542
    • DB-019816
    • CS-0015360
    • NS00031850
    • ST50213896
    • T2627
    • EN300-20535
    • F11250
    • 490T642
    • F078971
    • Q63409348
    • Z104478682
    • InChI=1/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12
    • 490-64-2

  • Applications

    2,4,5-Trimethoxybenzoic acid is commonly used as a synthetic intermediate in fragrance and flavor chemistry, serving as a building block for aroma compounds and fragrance ingredients. It is also evaluated as a precursor in pharmaceutical synthesis, and may be used in cosmetics and personal care formulations as a fragrance-related intermediate. In polymer, coatings and ink applications, it can function as a specialty building block or co-monomer in custom polymers and surface coatings. The compound is typically handled in industrial manufacturing and R&D settings, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.12
    methanol 25.51
    isopropanol 8.49
    water 0.56
    ethyl acetate 21.56
    n-propanol 10.33
    acetone 36.24
    n-butanol 8.41
    acetonitrile 23.97
    DMF 154.98
    toluene 3.66
    isobutanol 7.28
    1,4-dioxane 43.21
    methyl acetate 32.52
    THF 110.61
    2-butanone 22.26
    n-pentanol 8.3
    sec-butanol 7.12
    n-hexane 0.69
    ethylene glycol 25.68
    NMP 190.84
    cyclohexane 1.2
    DMSO 274.08
    n-butyl acetate 21.71
    n-octanol 7.08
    chloroform 38.48
    n-propyl acetate 20.85
    acetic acid 41.71
    dichloromethane 65.01
    cyclohexanone 51.13
    propylene glycol 9.48
    isopropyl acetate 14.12
    DMAc 148.53
    2-ethoxyethanol 36.95
    isopentanol 9.29
    n-heptane 1.2
    ethyl formate 29.76
    1,2-dichloroethane 52.59
    n-hexanol 10.72
    2-methoxyethanol 71.49
    isobutyl acetate 12.22
    tetrachloromethane 9.45
    n-pentyl acetate 11.48
    transcutol 35.93
    n-heptanol 7.38
    ethylbenzene 6.17
    MIBK 13.51
    2-propoxyethanol 37.78
    tert-butanol 21.11
    MTBE 12.26
    2-butoxyethanol 19.76
    propionic acid 23.29
    o-xylene 8.67
    formic acid 44.42
    diethyl ether 9.05
    m-xylene 5.78
    p-xylene 8.31
    chlorobenzene 12.57
    dimethyl carbonate 33.34
    n-octane 0.59
    formamide 87.5
    cyclopentanone 88.16
    2-pentanone 16.89
    anisole 21.51
    cyclopentyl methyl ether 28.2
    gamma-butyrolactone 144.48
    1-methoxy-2-propanol 34.72
    pyridine 28.39
    3-pentanone 16.14
    furfural 116.62
    n-dodecane 0.63
    diethylene glycol 51.73
    diisopropyl ether 3.79
    tert-amyl alcohol 15.73
    acetylacetone 35.17
    n-hexadecane 0.74
    acetophenone 34.14
    methyl propionate 30.71
    isopentyl acetate 21.15
    trichloroethylene 78.36
    n-nonanol 7.1
    cyclohexanol 13.54
    benzyl alcohol 21.28
    2-ethylhexanol 10.02
    isooctanol 6.84
    dipropyl ether 10.63
    1,2-dichlorobenzene 21.52
    ethyl lactate 20.04
    propylene carbonate 61.39
    n-methylformamide 70.18
    2-pentanol 5.38
    n-pentane 0.55
    1-propoxy-2-propanol 23.59
    1-methoxy-2-propyl acetate 31.65
    2-(2-methoxypropoxy) propanol 24.19
    mesitylene 4.96
    ε-caprolactone 54.06
    p-cymene 8.19
    epichlorohydrin 119.87
    1,1,1-trichloroethane 28.21
    2-aminoethanol 20.64
    morpholine-4-carbaldehyde 121.02
    sulfolane 203.22
    2,2,4-trimethylpentane 0.9
    2-methyltetrahydrofuran 46.53
    n-hexyl acetate 15.35
    isooctane 0.51
    2-(2-butoxyethoxy)ethanol 22.83
    sec-butyl acetate 13.13
    tert-butyl acetate 21.86
    decalin 1.83
    glycerin 32.8
    diglyme 54.56
    acrylic acid 30.61
    isopropyl myristate 7.43
    n-butyric acid 22.19
    acetyl acetate 21.41
    di(2-ethylhexyl) phthalate 11.62
    ethyl propionate 19.88
    nitromethane 112.91
    1,2-diethoxyethane 13.97
    benzonitrile 21.25
    trioctyl phosphate 8.57
    1-bromopropane 11.71
    gamma-valerolactone 106.38
    n-decanol 5.47
    triethyl phosphate 22.98
    4-methyl-2-pentanol 5.23
    propionitrile 16.4
    vinylene carbonate 56.3
    1,1,2-trichlorotrifluoroethane 97.93
    DMS 28.28
    cumene 6.71
    2-octanol 4.78
    2-hexanone 17.27
    octyl acetate 9.66
    limonene 10.56
    1,2-dimethoxyethane 66.19
    ethyl orthosilicate 18.78
    tributyl phosphate 10.42
    diacetone alcohol 32.1
    N,N-dimethylaniline 22.47
    acrylonitrile 29.53
    aniline 13.48
    1,3-propanediol 25.1
    bromobenzene 11.5
    dibromomethane 33.03
    1,1,2,2-tetrachloroethane 60.4
    2-methyl-cyclohexyl acetate 24.64
    tetrabutyl urea 15.79
    diisobutyl methanol 6.95
    2-phenylethanol 22.0
    styrene 5.93
    dioctyl adipate 15.26
    dimethyl sulfate 92.05
    ethyl butyrate 21.95
    methyl lactate 30.4
    butyl lactate 12.71
    diethyl carbonate 21.21
    propanediol butyl ether 14.71
    triethyl orthoformate 19.09
    p-tert-butyltoluene 7.74
    methyl 4-tert-butylbenzoate 28.51
    morpholine 51.25
    tert-butylamine 9.9
    n-dodecanol 4.33
    dimethoxymethane 68.01
    ethylene carbonate 44.37
    cyrene 48.57
    2-ethoxyethyl acetate 19.75
    2-ethylhexyl acetate 17.74
    1,2,4-trichlorobenzene 28.07
    4-methylpyridine 27.4
    dibutyl ether 6.73
    2,6-dimethyl-4-heptanol 6.95
    DEF 42.87
    dimethyl isosorbide 59.95
    tetrachloroethylene 46.37
    eugenol 25.81
    triacetin 23.64
    span 80 16.35
    1,4-butanediol 10.93
    1,1-dichloroethane 21.12
    2-methyl-1-pentanol 9.42
    methyl formate 71.95
    2-methyl-1-butanol 8.08
    n-decane 0.98
    butyronitrile 13.33
    3,7-dimethyl-1-octanol 7.36
    1-chlorooctane 4.82
    1-chlorotetradecane 2.31
    n-nonane 0.83
    undecane 0.78
    tert-butylcyclohexane 1.55
    cyclooctane 0.61
    cyclopentanol 22.05
    tetrahydropyran 22.4
    tert-amyl methyl ether 12.99
    2,5,8-trioxanonane 41.54
    1-hexene 2.6
    2-isopropoxyethanol 22.86
    2,2,2-trifluoroethanol 39.76
    methyl butyrate 29.94

    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