3,4,5-Trimethoxyphenylacetic acid

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  • Identifiers

    CAS number
    951-82-6

    Molecular formula
    C11H14O5

    SMILES
    COC1=CC(=CC(=C1OC)OC)CC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Vanilla 50.88%
    Sweet 45.77%
    Phenolic 39.19%
    Powdery 37.6%
    Floral 37.55%
    Balsamic 36.76%
    Spicy 36.5%
    Creamy 36.35%
    Fruity 31.34%
    Woody 31.01%

     

    Flavor
    Odorless 29.94%
    Woody 28.65%
    Mild 27.81%
    Sweet 27.44%
    Spice 27.34%
    Bland 24.24%
    Smoky 24.05%
    Creamy 24.01%
    Phenolic 23.15%
    Fruity 22.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.06 (neutral)

    Molecular weight
    226.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Flash point

    • 163.87 ˚C est.

  • Synonyms

    • 3,4,5-Trimethoxyphenylacetic acid
    • 951-82-6
    • Benzeneacetic acid, 3,4,5-trimethoxy-
    • K1HZ43C68Y
    • NSC-130961
    • DTXSID60241755
    • NSC-91017
    • RefChem:485779
    • DTXCID90164246
    • 213-456-2
    • 2-(3,4,5-trimethoxyphenyl)acetic acid
    • (3,4,5-trimethoxyphenyl)acetic acid
    • MFCD00004336
    • 3,4,5-trimethoxybenzeneacetic acid
    • (3,4,5-Trimethoxyphenyl)-acetic Acid; 3,4,5-Trimethoxybenzeneacetic Acid; 3,4,5-Trimethoxyphenylacetic Acid; NSC 130961; NSC 91017
    • EINECS 213-456-2
    • NSC 130961
    • UNII-K1HZ43C68Y
    • Oprea1_468323
    • SCHEMBL499116
    • orb1297883
    • SCHEMBL4965033
    • CHEMBL4438899
    • Mivacurium Chloride Impurity 60
    • CHEBI:125676
    • HMS1778L09
    • BB_NC-00344
    • Benzeneacetic acid,4,5-trimethoxy-
    • 2-(3,4,5-trimethoxyphenyl)acetate
    • BBL027455
    • NSC130961
    • SBB003317
    • STK726713
    • (3,4,5-trimethoxy)phenylacetic acid
    • 3,4,5-trimethoxy phenyl acetic acid
    • 3,4,5-trimethoxy-phenyl-acetic acid
    • AKOS000119742
    • AC-5313
    • CS-W010429
    • FT29141
    • HY-W009713
    • 3,4,5-Trimethoxyphenylacetic acid, 97%
    • AS-15922
    • PD196700
    • ST055880
    • SY015349
    • 2-(3,4,5-Trimethoxy-phenyl)-acetic acid
    • DB-021835
    • NS00040438
    • T1105
    • EN300-18978
    • ACETIC ACID, (3,4,5-TRIMETHOXYPHENYL)-
    • 951T826
    • F078979
    • SR-01000390372
    • SR-01000390372-1
    • BRD-K94158209-001-01-5
    • Q27216287
    • Z104442558
    • InChI=1/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13
    • 951-82-6

  • Applications

    3,4,5-Trimethoxyphenylacetic acid (CAS 951-82-6) is typically treated as a building block for the synthesis of aromatic fragrance compounds in the perfumery and cosmetic industries, and also serves as an intermediate in pharmaceutical synthesis or for related bioactive derivatives. It can act as a precursor to form fragrance-related esters and aroma ingredients used in perfumes and personal care products; in coatings and industrial printing, it is viewed as a specialty intermediate for constructing other phenylacetic derivatives for coating formulations and printing systems. These applications are contingent on synthetic routes and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 60.44
    methanol 104.67
    isopropanol 35.58
    water 2.38
    ethyl acetate 64.11
    n-propanol 40.45
    acetone 129.11
    n-butanol 31.14
    acetonitrile 71.37
    DMF 443.57
    toluene 5.34
    isobutanol 25.79
    1,4-dioxane 80.66
    methyl acetate 73.28
    THF 149.84
    2-butanone 65.46
    n-pentanol 27.45
    sec-butanol 30.65
    n-hexane 2.36
    ethylene glycol 84.86
    NMP 309.33
    cyclohexane 2.33
    DMSO 708.34
    n-butyl acetate 42.83
    n-octanol 20.65
    chloroform 89.95
    n-propyl acetate 44.89
    acetic acid 154.73
    dichloromethane 128.05
    cyclohexanone 88.97
    propylene glycol 53.78
    isopropyl acetate 32.61
    DMAc 283.41
    2-ethoxyethanol 107.05
    isopentanol 24.38
    n-heptane 2.8
    ethyl formate 73.53
    1,2-dichloroethane 99.59
    n-hexanol 31.34
    2-methoxyethanol 196.18
    isobutyl acetate 22.6
    tetrachloromethane 15.93
    n-pentyl acetate 27.64
    transcutol 114.58
    n-heptanol 17.77
    ethylbenzene 8.1
    MIBK 32.63
    2-propoxyethanol 89.85
    tert-butanol 50.67
    MTBE 26.6
    2-butoxyethanol 43.73
    propionic acid 82.26
    o-xylene 10.41
    formic acid 146.16
    diethyl ether 32.85
    m-xylene 8.06
    p-xylene 9.41
    chlorobenzene 22.88
    dimethyl carbonate 74.65
    n-octane 1.38
    formamide 212.57
    cyclopentanone 153.0
    2-pentanone 56.66
    anisole 33.63
    cyclopentyl methyl ether 54.93
    gamma-butyrolactone 242.54
    1-methoxy-2-propanol 125.03
    pyridine 44.22
    3-pentanone 46.77
    furfural 178.69
    n-dodecane 1.42
    diethylene glycol 125.01
    diisopropyl ether 9.49
    tert-amyl alcohol 42.55
    acetylacetone 89.79
    n-hexadecane 1.61
    acetophenone 51.2
    methyl propionate 85.54
    isopentyl acetate 35.83
    trichloroethylene 143.59
    n-nonanol 18.63
    cyclohexanol 33.06
    benzyl alcohol 37.58
    2-ethylhexanol 21.89
    isooctanol 15.4
    dipropyl ether 22.7
    1,2-dichlorobenzene 34.65
    ethyl lactate 54.68
    propylene carbonate 113.51
    n-methylformamide 201.46
    2-pentanol 21.31
    n-pentane 2.1
    1-propoxy-2-propanol 58.12
    1-methoxy-2-propyl acetate 64.4
    2-(2-methoxypropoxy) propanol 53.69
    mesitylene 6.98
    ε-caprolactone 94.82
    p-cymene 11.19
    epichlorohydrin 178.57
    1,1,1-trichloroethane 45.24
    2-aminoethanol 73.0
    morpholine-4-carbaldehyde 207.99
    sulfolane 401.16
    2,2,4-trimethylpentane 2.0
    2-methyltetrahydrofuran 73.42
    n-hexyl acetate 38.64
    isooctane 1.34
    2-(2-butoxyethoxy)ethanol 58.78
    sec-butyl acetate 22.34
    tert-butyl acetate 40.5
    decalin 2.92
    glycerin 136.73
    diglyme 120.72
    acrylic acid 104.22
    isopropyl myristate 15.92
    n-butyric acid 71.32
    acetyl acetate 48.87
    di(2-ethylhexyl) phthalate 23.19
    ethyl propionate 43.83
    nitromethane 290.76
    1,2-diethoxyethane 34.89
    benzonitrile 37.57
    trioctyl phosphate 19.58
    1-bromopropane 28.26
    gamma-valerolactone 174.57
    n-decanol 14.23
    triethyl phosphate 35.14
    4-methyl-2-pentanol 14.4
    propionitrile 42.34
    vinylene carbonate 108.76
    1,1,2-trichlorotrifluoroethane 184.91
    DMS 54.25
    cumene 8.47
    2-octanol 12.96
    2-hexanone 38.34
    octyl acetate 23.62
    limonene 17.24
    1,2-dimethoxyethane 149.17
    ethyl orthosilicate 27.71
    tributyl phosphate 23.5
    diacetone alcohol 75.09
    N,N-dimethylaniline 33.87
    acrylonitrile 74.79
    aniline 23.94
    1,3-propanediol 77.88
    bromobenzene 18.35
    dibromomethane 69.86
    1,1,2,2-tetrachloroethane 121.55
    2-methyl-cyclohexyl acetate 38.4
    tetrabutyl urea 35.0
    diisobutyl methanol 13.63
    2-phenylethanol 36.71
    styrene 8.77
    dioctyl adipate 30.29
    dimethyl sulfate 187.69
    ethyl butyrate 36.26
    methyl lactate 94.74
    butyl lactate 33.82
    diethyl carbonate 32.13
    propanediol butyl ether 48.46
    triethyl orthoformate 30.74
    p-tert-butyltoluene 11.12
    methyl 4-tert-butylbenzoate 51.13
    morpholine 103.93
    tert-butylamine 22.69
    n-dodecanol 10.85
    dimethoxymethane 181.2
    ethylene carbonate 81.82
    cyrene 88.76
    2-ethoxyethyl acetate 41.89
    2-ethylhexyl acetate 29.31
    1,2,4-trichlorobenzene 40.09
    4-methylpyridine 44.01
    dibutyl ether 16.38
    2,6-dimethyl-4-heptanol 13.63
    DEF 105.82
    dimethyl isosorbide 94.13
    tetrachloroethylene 84.68
    eugenol 49.52
    triacetin 56.35
    span 80 40.6
    1,4-butanediol 43.15
    1,1-dichloroethane 50.25
    2-methyl-1-pentanol 23.39
    methyl formate 186.22
    2-methyl-1-butanol 24.89
    n-decane 2.36
    butyronitrile 36.67
    3,7-dimethyl-1-octanol 18.05
    1-chlorooctane 11.62
    1-chlorotetradecane 4.83
    n-nonane 2.17
    undecane 1.8
    tert-butylcyclohexane 2.66
    cyclooctane 1.24
    cyclopentanol 47.13
    tetrahydropyran 45.66
    tert-amyl methyl ether 27.75
    2,5,8-trioxanonane 82.04
    1-hexene 7.51
    2-isopropoxyethanol 58.85
    2,2,2-trifluoroethanol 108.03
    methyl butyrate 61.48

    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