Thymyl formate

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  • Identifiers

    CAS number
    81419-51-4

    Molecular formula
    C11H14O2

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 74.88%
    Spicy 64.56%
    Woody 56.41%
    Green 50.47%
    Phenolic 45.32%
    Medicinal 34.85%
    Mint 32.16%
    Smoky 29.73%
    Leathery 29.7%
    Dry 29.4%

     

    Flavor
    Herbal 61.97%
    Woody 59.35%
    Spicy 48.75%
    Spice 43.36%
    Phenolic 29.39%
    Warm 29.13%
    Medicinal 29.08%
    Clove 29.01%
    Bitter 28.88%
    Floral 28.64%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.18 (weak base)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point

    • 107.25 ˚C est.

  • Synonyms

    • Thymyl formate
    • Thymol formate
    • UNII-7ZJP3FVN4I
    • 7ZJP3FVN4I
    • 2-Isopropyl-5-methylphenol formate
    • 2-Isopropyl-5-methylphenyl formate
    • Phenol, 5-methyl-2-(1-methylethyl)-, formate
    • Phenol, 5-methyl-2-(1-methylethyl)-, 1-formate
    • 81419-51-4
    • Thymyl formic acid
    • RefChem:189886
    • (5-methyl-2-propan-2-ylphenyl) formate
    • 406700-80-9
    • IWAIRWGSZFYSES-UHFFFAOYSA-N
    • SCHEMBL19919396
    • SCHEMBL29910714
    • DTXSID801377125
    • NS00122393
    • Q27269073
    • 406700-80-9

  • Applications

    Thymyl formate, CAS 81419-51-4, is primarily used as an aroma material and synthetic intermediate, enabling thyme-like notes in fragrance formulations and flavor systems at low use levels. In cosmetics and personal care, it may serve as a fragrance ingredient or as an intermediate for fragrance chemistry. In the food and beverage sector, it is evaluated as a potential aroma precursor for flavor development. In household products such as cleaners and air fresheners, it can contribute a thyme-like scent. It may also function as an intermediate in organic synthesis for building thymyl-containing compounds in industrial manufacturing, and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 777.68
    methanol 508.74
    isopropanol 518.96
    water 0.36
    ethyl acetate 783.98
    n-propanol 607.5
    acetone 1567.54
    n-butanol 487.52
    acetonitrile 1226.11
    DMF 2366.92
    toluene 304.83
    isobutanol 376.1
    1,4-dioxane 1376.2
    methyl acetate 879.85
    THF 2300.36
    2-butanone 1047.5
    n-pentanol 274.73
    sec-butanol 398.19
    n-hexane 32.53
    ethylene glycol 92.96
    NMP 1358.25
    cyclohexane 86.15
    DMSO 1260.86
    n-butyl acetate 478.99
    n-octanol 129.26
    chloroform 2342.5
    n-propyl acetate 378.77
    acetic acid 492.79
    dichloromethane 3362.92
    cyclohexanone 1494.06
    propylene glycol 154.44
    isopropyl acetate 312.73
    DMAc 803.94
    2-ethoxyethanol 301.61
    isopentanol 292.07
    n-heptane 34.64
    ethyl formate 716.11
    1,2-dichloroethane 1873.33
    n-hexanol 370.01
    2-methoxyethanol 654.61
    isobutyl acetate 206.1
    tetrachloromethane 208.06
    n-pentyl acetate 209.58
    transcutol 498.83
    n-heptanol 132.28
    ethylbenzene 155.82
    MIBK 309.62
    2-propoxyethanol 509.0
    tert-butanol 450.38
    MTBE 357.81
    2-butoxyethanol 210.12
    propionic acid 472.83
    o-xylene 174.78
    formic acid 110.84
    diethyl ether 478.93
    m-xylene 206.36
    p-xylene 202.19
    chlorobenzene 580.17
    dimethyl carbonate 278.37
    n-octane 16.86
    formamide 297.72
    cyclopentanone 2053.01
    2-pentanone 730.66
    anisole 350.87
    cyclopentyl methyl ether 633.08
    gamma-butyrolactone 2136.2
    1-methoxy-2-propanol 481.99
    pyridine 1049.26
    3-pentanone 503.97
    furfural 1137.45
    n-dodecane 15.52
    diethylene glycol 288.04
    diisopropyl ether 96.27
    tert-amyl alcohol 324.6
    acetylacetone 687.17
    n-hexadecane 18.38
    acetophenone 315.14
    methyl propionate 642.83
    isopentyl acetate 356.92
    trichloroethylene 2970.26
    n-nonanol 113.83
    cyclohexanol 426.16
    benzyl alcohol 276.11
    2-ethylhexanol 180.91
    isooctanol 99.25
    dipropyl ether 225.18
    1,2-dichlorobenzene 459.36
    ethyl lactate 157.68
    propylene carbonate 918.23
    n-methylformamide 1051.87
    2-pentanol 249.38
    n-pentane 35.46
    1-propoxy-2-propanol 315.57
    1-methoxy-2-propyl acetate 376.63
    2-(2-methoxypropoxy) propanol 195.28
    mesitylene 120.26
    ε-caprolactone 932.77
    p-cymene 112.34
    epichlorohydrin 2324.36
    1,1,1-trichloroethane 1180.78
    2-aminoethanol 213.65
    morpholine-4-carbaldehyde 966.09
    sulfolane 1685.98
    2,2,4-trimethylpentane 19.56
    2-methyltetrahydrofuran 1241.17
    n-hexyl acetate 303.97
    isooctane 16.85
    2-(2-butoxyethoxy)ethanol 258.47
    sec-butyl acetate 196.01
    tert-butyl acetate 293.93
    decalin 37.78
    glycerin 150.22
    diglyme 502.02
    acrylic acid 394.68
    isopropyl myristate 116.33
    n-butyric acid 603.76
    acetyl acetate 373.95
    di(2-ethylhexyl) phthalate 119.57
    ethyl propionate 320.33
    nitromethane 1350.34
    1,2-diethoxyethane 274.31
    benzonitrile 454.99
    trioctyl phosphate 92.34
    1-bromopropane 785.28
    gamma-valerolactone 1727.01
    n-decanol 92.22
    triethyl phosphate 127.56
    4-methyl-2-pentanol 117.85
    propionitrile 736.21
    vinylene carbonate 789.11
    1,1,2-trichlorotrifluoroethane 673.54
    DMS 283.24
    cumene 104.42
    2-octanol 95.23
    2-hexanone 371.52
    octyl acetate 162.7
    limonene 170.29
    1,2-dimethoxyethane 729.81
    ethyl orthosilicate 110.29
    tributyl phosphate 109.66
    diacetone alcohol 347.34
    N,N-dimethylaniline 187.69
    acrylonitrile 986.71
    aniline 366.84
    1,3-propanediol 333.87
    bromobenzene 614.98
    dibromomethane 1856.11
    1,1,2,2-tetrachloroethane 1810.39
    2-methyl-cyclohexyl acetate 232.79
    tetrabutyl urea 142.37
    diisobutyl methanol 97.79
    2-phenylethanol 282.14
    styrene 209.44
    dioctyl adipate 185.05
    dimethyl sulfate 404.44
    ethyl butyrate 305.46
    methyl lactate 221.01
    butyl lactate 157.62
    diethyl carbonate 221.79
    propanediol butyl ether 178.08
    triethyl orthoformate 170.03
    p-tert-butyltoluene 109.45
    methyl 4-tert-butylbenzoate 248.57
    morpholine 1511.67
    tert-butylamine 241.25
    n-dodecanol 73.07
    dimethoxymethane 871.02
    ethylene carbonate 658.61
    cyrene 266.82
    2-ethoxyethyl acetate 275.78
    2-ethylhexyl acetate 263.34
    1,2,4-trichlorobenzene 512.2
    4-methylpyridine 938.09
    dibutyl ether 150.54
    2,6-dimethyl-4-heptanol 97.79
    DEF 722.66
    dimethyl isosorbide 443.36
    tetrachloroethylene 934.05
    eugenol 213.38
    triacetin 246.39
    span 80 193.86
    1,4-butanediol 129.06
    1,1-dichloroethane 1645.74
    2-methyl-1-pentanol 200.96
    methyl formate 889.32
    2-methyl-1-butanol 295.2
    n-decane 23.66
    butyronitrile 759.98
    3,7-dimethyl-1-octanol 122.38
    1-chlorooctane 117.19
    1-chlorotetradecane 51.11
    n-nonane 23.0
    undecane 18.89
    tert-butylcyclohexane 33.12
    cyclooctane 22.75
    cyclopentanol 632.14
    tetrahydropyran 1283.26
    tert-amyl methyl ether 224.8
    2,5,8-trioxanonane 341.73
    1-hexene 168.44
    2-isopropoxyethanol 204.71
    2,2,2-trifluoroethanol 167.53
    methyl butyrate 498.38

    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