Thymol trimethoxycinnamate

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  • Identifiers

    CAS number
    504394-57-4

    Molecular formula
    C22H26O5

    SMILES
    CC1=CC(=C(C=C1)C(C)C)OC(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 58.3%
    Woody 47.14%
    Fruity 46.75%
    Floral 44.6%
    Balsamic 43.84%
    Herbal 36.65%
    Sweet 35.88%
    Phenolic 32.05%
    Warm 31.9%
    Dry 31.04%

     

    Flavor
    Bitter 52.44%
    Bland 25.13%
    Odorless 23.78%
    Parsley 21.65%
    Woody 20.61%
    Lovage 19.74%
    Heather 19.35%
    Broom 19.27%
    Ethyl benzoate 19.11%
    Genet 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    7.19 (neutral)

    Molecular weight
    370.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    463°C

    Flash point

    • 168.29 ˚C est.

  • Synonyms

    • Thymol trimethoxycinnamate
    • Melasolv
    • thymyl 3,4,5-trimethoxycinnamate
    • D8643OL0EL
    • 504394-57-4
    • 2-Propenoic acid, 3-(3,4,5-trimethoxyphenyl)-, 5-methyl-2-(1-methylethyl)phenyl ester, (2E)-
    • DTXSID20198478
    • (5-methyl-2-propan-2-ylphenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
    • RefChem:189868
    • DTXCID50120969
    • UNII-D8643OL0EL
    • CHEMBL460386
    • SCHEMBL4670241
    • SCHEMBL29371449
    • 5-methyl-2-(propan-2-yl)phenyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
    • Q27276236
    • Z30288988
    • 504394-57-4

  • Applications

    Thymol trimethoxycinnamate, CAS number: 504394-57-4, is an ester that combines a thymol-derived phenolic moiety with a trimethoxycinnamate fragment, and is typically evaluated as a fragrance-related ingredient and as a chemical intermediate in fragrance chemistry. In practical formulations, it may be used as a fragrance component or aroma modifier in cosmetics/personal care and household products, potentially contributing distinctive character from the thymol fragment. It can also be explored for use in polymers and coatings as a UV-stabilizing or aroma-anchoring additive, depending on formulation and regulatory constraints. As a specialty intermediate, it may serve in the synthesis of more complex aroma molecules or fragrance blends.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 138.58
    methanol 106.36
    isopropanol 89.23
    water 0.07
    ethyl acetate 208.5
    n-propanol 122.23
    acetone 345.17
    n-butanol 97.53
    acetonitrile 158.62
    DMF 197.95
    toluene 110.57
    isobutanol 76.15
    1,4-dioxane 378.99
    methyl acetate 207.16
    THF 721.9
    2-butanone 266.43
    n-pentanol 97.96
    sec-butanol 92.86
    n-hexane 7.8
    ethylene glycol 20.32
    NMP 195.13
    cyclohexane 27.43
    DMSO 370.24
    n-butyl acetate 89.42
    n-octanol 38.44
    chloroform 807.97
    n-propyl acetate 126.58
    acetic acid 154.18
    dichloromethane 843.33
    cyclohexanone 340.93
    propylene glycol 30.03
    isopropyl acetate 95.1
    DMAc 212.23
    2-ethoxyethanol 169.21
    isopentanol 68.18
    n-heptane 6.65
    ethyl formate 137.85
    1,2-dichloroethane 467.62
    n-hexanol 69.48
    2-methoxyethanol 202.29
    isobutyl acetate 75.55
    tetrachloromethane 87.42
    n-pentyl acetate 84.95
    transcutol 144.58
    n-heptanol 46.35
    ethylbenzene 50.6
    MIBK 80.22
    2-propoxyethanol 139.64
    tert-butanol 82.9
    MTBE 76.11
    2-butoxyethanol 96.57
    propionic acid 112.19
    o-xylene 50.84
    formic acid 45.24
    diethyl ether 131.97
    m-xylene 48.58
    p-xylene 68.97
    chlorobenzene 181.75
    dimethyl carbonate 80.46
    n-octane 5.86
    formamide 93.03
    cyclopentanone 452.41
    2-pentanone 177.76
    anisole 95.23
    cyclopentyl methyl ether 157.2
    gamma-butyrolactone 419.02
    1-methoxy-2-propanol 120.96
    pyridine 369.41
    3-pentanone 144.6
    furfural 267.43
    n-dodecane 5.05
    diethylene glycol 94.61
    diisopropyl ether 26.77
    tert-amyl alcohol 77.3
    acetylacetone 206.69
    n-hexadecane 5.87
    acetophenone 111.62
    methyl propionate 164.01
    isopentyl acetate 76.43
    trichloroethylene 797.63
    n-nonanol 40.54
    cyclohexanol 114.32
    benzyl alcohol 112.36
    2-ethylhexanol 42.57
    isooctanol 37.63
    dipropyl ether 49.59
    1,2-dichlorobenzene 142.94
    ethyl lactate 58.54
    propylene carbonate 173.91
    n-methylformamide 127.79
    2-pentanol 54.18
    n-pentane 7.66
    1-propoxy-2-propanol 78.25
    1-methoxy-2-propyl acetate 88.8
    2-(2-methoxypropoxy) propanol 61.35
    mesitylene 25.83
    ε-caprolactone 232.49
    p-cymene 25.5
    epichlorohydrin 605.94
    1,1,1-trichloroethane 335.84
    2-aminoethanol 49.61
    morpholine-4-carbaldehyde 197.78
    sulfolane 339.27
    2,2,4-trimethylpentane 5.33
    2-methyltetrahydrofuran 316.54
    n-hexyl acetate 87.02
    isooctane 3.26
    2-(2-butoxyethoxy)ethanol 89.33
    sec-butyl acetate 72.79
    tert-butyl acetate 88.93
    decalin 10.46
    glycerin 38.45
    diglyme 173.13
    acrylic acid 97.97
    isopropyl myristate 35.73
    n-butyric acid 132.87
    acetyl acetate 122.25
    di(2-ethylhexyl) phthalate 42.42
    ethyl propionate 103.42
    nitromethane 300.18
    1,2-diethoxyethane 89.85
    benzonitrile 121.11
    trioctyl phosphate 30.51
    1-bromopropane 194.72
    gamma-valerolactone 407.48
    n-decanol 30.68
    triethyl phosphate 43.02
    4-methyl-2-pentanol 28.86
    propionitrile 133.32
    vinylene carbonate 169.27
    1,1,2-trichlorotrifluoroethane 230.15
    DMS 89.43
    cumene 31.88
    2-octanol 33.27
    2-hexanone 126.16
    octyl acetate 50.5
    limonene 33.2
    1,2-dimethoxyethane 231.54
    ethyl orthosilicate 40.78
    tributyl phosphate 34.29
    diacetone alcohol 97.52
    N,N-dimethylaniline 53.87
    acrylonitrile 166.17
    aniline 105.65
    1,3-propanediol 89.98
    bromobenzene 190.3
    dibromomethane 498.88
    1,1,2,2-tetrachloroethane 538.55
    2-methyl-cyclohexyl acetate 70.3
    tetrabutyl urea 46.11
    diisobutyl methanol 22.05
    2-phenylethanol 93.65
    styrene 64.12
    dioctyl adipate 56.85
    dimethyl sulfate 110.22
    ethyl butyrate 74.28
    methyl lactate 60.42
    butyl lactate 55.34
    diethyl carbonate 57.16
    propanediol butyl ether 61.65
    triethyl orthoformate 53.16
    p-tert-butyltoluene 22.0
    methyl 4-tert-butylbenzoate 75.57
    morpholine 374.99
    tert-butylamine 39.7
    n-dodecanol 24.0
    dimethoxymethane 196.97
    ethylene carbonate 145.38
    cyrene 106.91
    2-ethoxyethyl acetate 115.96
    2-ethylhexyl acetate 63.47
    1,2,4-trichlorobenzene 159.84
    4-methylpyridine 225.37
    dibutyl ether 44.7
    2,6-dimethyl-4-heptanol 22.05
    DEF 134.52
    dimethyl isosorbide 121.79
    tetrachloroethylene 330.81
    eugenol 77.15
    triacetin 86.1
    span 80 57.37
    1,4-butanediol 51.05
    1,1-dichloroethane 353.8
    2-methyl-1-pentanol 78.18
    methyl formate 131.34
    2-methyl-1-butanol 74.59
    n-decane 8.3
    butyronitrile 121.98
    3,7-dimethyl-1-octanol 32.9
    1-chlorooctane 34.51
    1-chlorotetradecane 15.18
    n-nonane 7.27
    undecane 6.25
    tert-butylcyclohexane 7.82
    cyclooctane 7.09
    cyclopentanol 144.31
    tetrahydropyran 352.25
    tert-amyl methyl ether 61.11
    2,5,8-trioxanonane 114.96
    1-hexene 34.17
    2-isopropoxyethanol 110.29
    2,2,2-trifluoroethanol 63.02
    methyl butyrate 133.26

    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