Thymol isobutyrate

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  • Identifiers

    CAS number
    5451-67-2

    Molecular formula
    C14H20O2

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

  • Odor profile

    Fruity 71.13%
    Herbal 64.06%
    Spicy 47.41%
    Woody 38.39%
    Animal 33.57%
    Phenolic 32.03%
    Dry 29.99%
    Sweet 29.84%
    Floral 28.51%
    Mint 26.61%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.39 (weak base)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point est.
    112.05 ˚C

  • Synonyms

    • Thymol isobutyrate
    • 5451-67-2
    • 2-Isopropyl-5-methylphenyl isobutyrate
    • (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
    • (5-methyl-2-propan-2-ylphenyl)2-methylpropanoate
    • Thymyl isobutyrate
    • NSC21848
    • Thymol, isobutyrate
    • starbld0036172
    • Isobutyric acid, thymyl ester
    • SCHEMBL14947268
    • DTXSID30969717
    • HTPVUEJWIFHSCK-UHFFFAOYSA-N
    • FAA45167
    • NSC-21848
    • AKOS040762997
    • 5-Methyl-2-(propan-2-yl)phenyl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3331.65
    methanol 2737.56
    isopropanol 3195.93
    water 2.15
    ethyl acetate 3667.88
    n-propanol 3103.42
    acetone 5520.03
    n-butanol 3211.79
    acetonitrile 3818.26
    DMF 5987.82
    toluene 2444.59
    isobutanol 2953.49
    1,4-dioxane 5436.99
    methyl acetate 3257.09
    THF 6303.12
    2-butanone 4625.24
    n-pentanol 2121.65
    sec-butanol 3445.03
    n-hexane 1159.96
    ethylene glycol 205.39
    NMP 4659.2
    cyclohexane 1694.1
    DMSO 1896.69
    n-butyl acetate 3678.19
    n-octanol 1194.23
    chloroform 9334.22
    n-propyl acetate 2348.05
    acetic acid 2663.45
    dichloromethane 7548.29
    cyclohexanone 6821.81
    propylene glycol 459.85
    isopropyl acetate 2387.78
    DMAc 4248.17
    2-ethoxyethanol 1735.75
    isopentanol 2969.09
    n-heptane 396.34
    ethyl formate 2292.56
    1,2-dichloroethane 5385.15
    n-hexanol 2685.48
    2-methoxyethanol 2583.57
    isobutyl acetate 1493.35
    tetrachloromethane 1487.7
    n-pentyl acetate 1756.45
    transcutol 3559.67
    n-heptanol 1208.07
    ethylbenzene 1542.56
    MIBK 2086.3
    2-propoxyethanol 2534.4
    tert-butanol 3326.47
    MTBE 4116.7
    2-butoxyethanol 1491.06
    propionic acid 1972.15
    o-xylene 1324.22
    formic acid 562.12
    diethyl ether 4223.57
    m-xylene 1464.98
    p-xylene 2244.84
    chlorobenzene 3296.98
    dimethyl carbonate 1013.13
    n-octane 210.62
    formamide 1119.56
    cyclopentanone 5525.04
    2-pentanone 3927.73
    anisole 2097.88
    cyclopentyl methyl ether 3281.1
    gamma-butyrolactone 4970.18
    1-methoxy-2-propanol 1973.48
    pyridine 5098.98
    3-pentanone 2895.74
    furfural 3423.73
    n-dodecane 130.41
    diethylene glycol 1024.47
    diisopropyl ether 1347.04
    tert-amyl alcohol 3205.6
    acetylacetone 2984.5
    n-hexadecane 153.29
    acetophenone 1902.86
    methyl propionate 2600.48
    isopentyl acetate 2976.1
    trichloroethylene 9820.19
    n-nonanol 1011.91
    cyclohexanol 3492.13
    benzyl alcohol 1552.34
    2-ethylhexanol 1520.17
    isooctanol 951.31
    dipropyl ether 1740.92
    1,2-dichlorobenzene 2499.58
    ethyl lactate 680.0
    propylene carbonate 3085.54
    n-methylformamide 2407.52
    2-pentanol 2696.98
    n-pentane 807.92
    1-propoxy-2-propanol 1815.25
    1-methoxy-2-propyl acetate 1875.13
    2-(2-methoxypropoxy) propanol 936.35
    mesitylene 897.42
    ε-caprolactone 4849.07
    p-cymene 634.58
    epichlorohydrin 5756.82
    1,1,1-trichloroethane 5389.75
    2-aminoethanol 725.81
    morpholine-4-carbaldehyde 3906.85
    sulfolane 3803.37
    2,2,4-trimethylpentane 344.14
    2-methyltetrahydrofuran 5603.5
    n-hexyl acetate 2493.91
    isooctane 251.98
    2-(2-butoxyethoxy)ethanol 1385.38
    sec-butyl acetate 1591.59
    tert-butyl acetate 2201.83
    decalin 554.86
    glycerin 435.32
    diglyme 2616.89
    acrylic acid 1409.26
    isopropyl myristate 775.83
    n-butyric acid 3374.36
    acetyl acetate 1864.99
    di(2-ethylhexyl) phthalate 583.95
    ethyl propionate 1846.46
    nitromethane 3689.01
    1,2-diethoxyethane 2358.35
    benzonitrile 2454.27
    trioctyl phosphate 486.24
    1-bromopropane 3644.51
    gamma-valerolactone 6170.7
    n-decanol 700.57
    triethyl phosphate 632.83
    4-methyl-2-pentanol 1205.79
    propionitrile 3012.92
    vinylene carbonate 2631.19
    1,1,2-trichlorotrifluoroethane 2550.82
    DMS 1367.68
    cumene 902.85
    2-octanol 1005.24
    2-hexanone 2602.34
    octyl acetate 1069.15
    limonene 1032.88
    1,2-dimethoxyethane 3796.9
    ethyl orthosilicate 653.99
    tributyl phosphate 626.08
    diacetone alcohol 1832.73
    N,N-dimethylaniline 1343.56
    acrylonitrile 2818.12
    aniline 2244.28
    1,3-propanediol 1466.71
    bromobenzene 3632.84
    dibromomethane 5287.45
    1,1,2,2-tetrachloroethane 7844.54
    2-methyl-cyclohexyl acetate 1353.37
    tetrabutyl urea 748.51
    diisobutyl methanol 672.36
    2-phenylethanol 1618.35
    styrene 1866.36
    dioctyl adipate 945.12
    dimethyl sulfate 1142.92
    ethyl butyrate 1872.11
    methyl lactate 760.97
    butyl lactate 1015.69
    diethyl carbonate 1110.96
    propanediol butyl ether 1101.39
    triethyl orthoformate 1088.64
    p-tert-butyltoluene 618.63
    methyl 4-tert-butylbenzoate 1133.76
    morpholine 6265.63
    tert-butylamine 2555.81
    n-dodecanol 496.27
    dimethoxymethane 2756.29
    ethylene carbonate 2464.67
    cyrene 944.57
    2-ethoxyethyl acetate 1766.53
    2-ethylhexyl acetate 2385.14
    1,2,4-trichlorobenzene 2794.02
    4-methylpyridine 5831.44
    dibutyl ether 1573.14
    2,6-dimethyl-4-heptanol 672.36
    DEF 4384.51
    dimethyl isosorbide 1714.8
    tetrachloroethylene 5112.15
    eugenol 1049.66
    triacetin 1217.7
    span 80 986.92
    1,4-butanediol 621.27
    1,1-dichloroethane 6174.05
    2-methyl-1-pentanol 2281.95
    methyl formate 1849.47
    2-methyl-1-butanol 3002.57
    n-decane 250.8
    butyronitrile 4037.7
    3,7-dimethyl-1-octanol 1073.79
    1-chlorooctane 1044.19
    1-chlorotetradecane 340.68
    n-nonane 269.78
    undecane 169.5
    tert-butylcyclohexane 459.24
    cyclooctane 427.24
    cyclopentanol 2840.77
    tetrahydropyran 6710.6
    tert-amyl methyl ether 2743.21
    2,5,8-trioxanonane 1437.15
    1-hexene 2615.13
    2-isopropoxyethanol 1375.42
    2,2,2-trifluoroethanol 798.67
    methyl butyrate 2838.79

    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

Botanical

Name CAS Botanical Proportion
Schizogyne glaberrima (Spain/Canary Islands) Schizogyne glaberrima DC., fam. Asteraceae (Compositae) 0.9%