Ethyl 3,4,5-Trimethoxybenzoate

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  • Identifiers

    CAS number
    6178-44-5

    Molecular formula
    C12H16O5

    SMILES
    CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 75.01%
    Sweet 53.19%
    Vanilla 52.71%
    Fruity 49.02%
    Spicy 47.2%
    Powdery 41.94%
    Balsamic 40.82%
    Woody 35.13%
    Fresh 30.56%
    Phenolic 29.53%

     

    Flavor
    Bitter 56.51%
    Fruity 29.87%
    Parsley 23.54%
    Aniseed 22.85%
    Mild 22.81%
    Tarragon 22.29%
    Eugenol 21.83%
    Ethyl benzoate 21.34%
    Heather 21.04%
    Ripe apricot 20.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    5.94 (weak acid)

    Molecular weight
    240.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    328°C

    Melting point expt.

    • 50 - 51 °C

    Flash point

    • 128.66 ˚C est.

  • Synonyms

    • Ethyl 3,4,5-Trimethoxybenzoate
    • 6178-44-5
    • DTXSID50282612
    • RefChem:1084828
    • DTXCID90233764
    • 3,4,5-Trimethoxybenzoic Acid Ethyl Ester
    • MFCD00017525
    • ethyltrimethoxy benzoate
    • NSC26825
    • CHEMBL501163
    • orb1682609
    • SCHEMBL4410910
    • SCHEMBL7952964
    • SCHEMBL9211377
    • CHEBI:165215
    • NSC 26825
    • NSC-26825
    • AKOS003855607
    • CS-W012808
    • FE71212
    • HY-W012092
    • AC-11226
    • AS-60112
    • SY048478
    • DB-053986
    • ST50406898
    • T2015
    • D70104
    • F329971
    • Z53836337
    • 6178-44-5

  • Applications

    Ethyl 3,4,5-Trimethoxybenzoate (CAS 6178-44-5) is primarily used as a fragrance ingredient and odorant in perfumery, often serving as a fixative to extend scent in formulations. In cosmetics and personal care, it is used as a fragrance component in creams, lotions, and other products. In household products such as cleaners, detergents, and air fresheners, it is employed as a fragrance additive. In industrial manufacturing it may function as an intermediate for the synthesis of other aroma chemicals and fragrance-related intermediates. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 61.01
    methanol 73.12
    isopropanol 46.45
    water 0.79
    ethyl acetate 560.61
    n-propanol 49.78
    acetone 656.39
    n-butanol 47.65
    acetonitrile 611.52
    DMF 942.33
    toluene 121.46
    isobutanol 41.21
    1,4-dioxane 442.01
    methyl acetate 550.43
    THF 663.93
    2-butanone 363.7
    n-pentanol 46.28
    sec-butanol 53.62
    n-hexane 11.98
    ethylene glycol 54.27
    NMP 1079.92
    cyclohexane 34.92
    DMSO 1140.85
    n-butyl acetate 318.19
    n-octanol 40.14
    chloroform 1385.07
    n-propyl acetate 319.6
    acetic acid 492.9
    dichloromethane 1910.64
    cyclohexanone 588.66
    propylene glycol 31.39
    isopropyl acetate 281.07
    DMAc 744.4
    2-ethoxyethanol 209.79
    isopentanol 55.18
    n-heptane 11.89
    ethyl formate 347.29
    1,2-dichloroethane 1230.45
    n-hexanol 59.98
    2-methoxyethanol 303.79
    isobutyl acetate 143.53
    tetrachloromethane 250.31
    n-pentyl acetate 158.22
    transcutol 385.94
    n-heptanol 37.26
    ethylbenzene 99.14
    MIBK 157.52
    2-propoxyethanol 192.64
    tert-butanol 100.71
    MTBE 158.52
    2-butoxyethanol 111.33
    propionic acid 235.29
    o-xylene 126.3
    formic acid 221.32
    diethyl ether 192.04
    m-xylene 98.66
    p-xylene 133.35
    chlorobenzene 380.15
    dimethyl carbonate 446.32
    n-octane 6.06
    formamide 536.28
    cyclopentanone 903.99
    2-pentanone 299.2
    anisole 268.49
    cyclopentyl methyl ether 293.16
    gamma-butyrolactone 1376.15
    1-methoxy-2-propanol 185.8
    pyridine 531.95
    3-pentanone 312.6
    furfural 1193.3
    n-dodecane 5.79
    diethylene glycol 189.27
    diisopropyl ether 66.7
    tert-amyl alcohol 101.26
    acetylacetone 672.5
    n-hexadecane 7.13
    acetophenone 351.28
    methyl propionate 476.11
    isopentyl acetate 233.72
    trichloroethylene 2408.87
    n-nonanol 38.47
    cyclohexanol 107.84
    benzyl alcohol 179.68
    2-ethylhexanol 63.8
    isooctanol 34.97
    dipropyl ether 99.48
    1,2-dichlorobenzene 480.3
    ethyl lactate 151.85
    propylene carbonate 732.72
    n-methylformamide 469.27
    2-pentanol 46.51
    n-pentane 10.39
    1-propoxy-2-propanol 138.92
    1-methoxy-2-propyl acetate 311.56
    2-(2-methoxypropoxy) propanol 138.41
    mesitylene 72.32
    ε-caprolactone 569.12
    p-cymene 78.17
    epichlorohydrin 1320.9
    1,1,1-trichloroethane 960.06
    2-aminoethanol 59.83
    morpholine-4-carbaldehyde 809.43
    sulfolane 1662.12
    2,2,4-trimethylpentane 12.66
    2-methyltetrahydrofuran 414.4
    n-hexyl acetate 180.95
    isooctane 6.71
    2-(2-butoxyethoxy)ethanol 136.3
    sec-butyl acetate 189.45
    tert-butyl acetate 298.98
    decalin 26.69
    glycerin 103.64
    diglyme 431.41
    acrylic acid 332.9
    isopropyl myristate 69.45
    n-butyric acid 259.67
    acetyl acetate 597.08
    di(2-ethylhexyl) phthalate 76.75
    ethyl propionate 324.16
    nitromethane 1750.16
    1,2-diethoxyethane 193.6
    benzonitrile 326.32
    trioctyl phosphate 54.69
    1-bromopropane 280.19
    gamma-valerolactone 943.52
    n-decanol 29.15
    triethyl phosphate 172.48
    4-methyl-2-pentanol 35.33
    propionitrile 265.69
    vinylene carbonate 711.21
    1,1,2-trichlorotrifluoroethane 882.94
    DMS 385.94
    cumene 73.25
    2-octanol 29.16
    2-hexanone 199.9
    octyl acetate 90.59
    limonene 101.7
    1,2-dimethoxyethane 421.06
    ethyl orthosilicate 139.13
    tributyl phosphate 83.9
    diacetone alcohol 224.48
    N,N-dimethylaniline 178.56
    acrylonitrile 501.94
    aniline 193.95
    1,3-propanediol 90.81
    bromobenzene 444.64
    dibromomethane 975.74
    1,1,2,2-tetrachloroethane 1470.09
    2-methyl-cyclohexyl acetate 191.48
    tetrabutyl urea 105.19
    diisobutyl methanol 41.82
    2-phenylethanol 164.43
    styrene 139.03
    dioctyl adipate 128.35
    dimethyl sulfate 879.88
    ethyl butyrate 247.42
    methyl lactate 219.97
    butyl lactate 107.63
    diethyl carbonate 228.55
    propanediol butyl ether 78.86
    triethyl orthoformate 167.39
    p-tert-butyltoluene 70.81
    methyl 4-tert-butylbenzoate 213.4
    morpholine 426.35
    tert-butylamine 57.38
    n-dodecanol 23.49
    dimethoxymethane 504.08
    ethylene carbonate 544.97
    cyrene 230.71
    2-ethoxyethyl acetate 248.56
    2-ethylhexyl acetate 201.48
    1,2,4-trichlorobenzene 554.7
    4-methylpyridine 460.47
    dibutyl ether 76.29
    2,6-dimethyl-4-heptanol 41.82
    DEF 480.71
    dimethyl isosorbide 368.92
    tetrachloroethylene 1088.88
    eugenol 174.86
    triacetin 280.96
    span 80 94.97
    1,4-butanediol 45.72
    1,1-dichloroethane 724.67
    2-methyl-1-pentanol 58.42
    methyl formate 542.23
    2-methyl-1-butanol 52.93
    n-decane 9.08
    butyronitrile 202.27
    3,7-dimethyl-1-octanol 47.58
    1-chlorooctane 51.2
    1-chlorotetradecane 23.25
    n-nonane 8.25
    undecane 7.02
    tert-butylcyclohexane 17.68
    cyclooctane 13.58
    cyclopentanol 136.66
    tetrahydropyran 274.98
    tert-amyl methyl ether 146.09
    2,5,8-trioxanonane 259.23
    1-hexene 41.09
    2-isopropoxyethanol 135.3
    2,2,2-trifluoroethanol 372.84
    methyl butyrate 392.27

    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