Thymol acetate

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  • Identifiers

    CAS number
    528-79-0

    Molecular formula
    C12H16O2

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

    Retention indicies (RI)

    • DB5: 1357.4
    • Carbowax: 1839.67

  • Odor profile

    Herbal 78.43%
    Spicy 70.03%
    Woody 54.59%
    Fruity 48.1%
    Phenolic 47.54%
    Balsamic 41.57%
    Sweet 38.38%
    Medicinal 37.84%
    Warm 34.24%
    Mint 33.83%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    240°C

    Flash point est.
    111.67 ˚C

  • Synonyms

    • Thymol acetate
    • Thymyl acetate
    • 528-79-0
    • Acetylthymol
    • O-Acetylthymol
    • Thymol, acetate
    • Acetyl thymol
    • (5-methyl-2-propan-2-ylphenyl) acetate
    • Phenol, 5-methyl-2-(1-methylethyl)-, acetate
    • EINECS 208-442-8
    • 6I29126I5V
    • NSC 406522
    • NSC-406522
    • Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate
    • THYMOL ACETATE [MI]
    • AI3-03427
    • CHEBI:9583
    • DTXSID40862124
    • (2-isopropyl-5-methyl-phenyl) acetate
    • 5-methyl-2-(propan-2-yl)phenyl acetate
    • UNII-6I29126I5V
    • Thymol derivative, 17
    • SCHEMBL250091
    • CHEMBL3343661
    • DTXCID50810934
    • BDBM248169
    • HMS1728G14
    • 2-Isopropyl-5-methylphenol acetate
    • MFCD02149365
    • NSC406522
    • 2-Isopropyl-5-methylphenyl acetate #
    • NS00013240
    • C09909
    • G26065
    • EN300-22486452
    • Q27108438
    • 208-442-8

  • Applications

    Thymol acetate (CAS 528-79-0) is the acetate ester of thymol, used primarily as a fragrance ingredient and odor modifier that imparts warm herbal thyme-like, mildly spicy and balsamic facets, smoothing the phenolic edge of thymol and rounding aromatic, fougère, chypre and citrus cologne accords; it is widely employed in fine fragrances, soaps, detergents, air-care products, candles and cosmetics, and at very low dosages may be applied as a supporting flavor note for thyme/oregano, savory, mint and citrus peel; it also functions as a pro-fragrance or synthetic intermediate capable of releasing thymol via hydrolysis in certain formulations, as an analytical reference/marker in essential-oil work, and as a model substrate for studies of ester hydrolysis and sensory attributes, with use subject to applicable flavor and fragrance safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 609.17
    methanol 710.25
    isopropanol 448.68
    water 1.02
    ethyl acetate 444.37
    n-propanol 466.57
    acetone 840.92
    n-butanol 429.37
    acetonitrile 574.41
    DMF 1374.44
    toluene 336.32
    isobutanol 341.53
    1,4-dioxane 1337.76
    methyl acetate 494.92
    THF 1975.4
    2-butanone 540.82
    n-pentanol 297.16
    sec-butanol 384.61
    n-hexane 75.96
    ethylene glycol 95.86
    NMP 1026.68
    cyclohexane 163.37
    DMSO 735.45
    n-butyl acetate 418.75
    n-octanol 216.17
    chloroform 1860.84
    n-propyl acetate 290.29
    acetic acid 418.29
    dichloromethane 1619.88
    cyclohexanone 1014.54
    propylene glycol 193.12
    isopropyl acetate 238.58
    DMAc 748.87
    2-ethoxyethanol 274.47
    isopentanol 313.27
    n-heptane 59.7
    ethyl formate 421.81
    1,2-dichloroethane 820.23
    n-hexanol 461.5
    2-methoxyethanol 569.43
    isobutyl acetate 198.96
    tetrachloromethane 196.18
    n-pentyl acetate 226.85
    transcutol 569.21
    n-heptanol 181.47
    ethylbenzene 201.8
    MIBK 248.63
    2-propoxyethanol 513.38
    tert-butanol 477.51
    MTBE 363.63
    2-butoxyethanol 241.93
    propionic acid 348.87
    o-xylene 193.28
    formic acid 109.45
    diethyl ether 410.72
    m-xylene 211.93
    p-xylene 271.13
    chlorobenzene 477.59
    dimethyl carbonate 210.64
    n-octane 27.58
    formamide 205.71
    cyclopentanone 1145.63
    2-pentanone 448.97
    anisole 365.62
    cyclopentyl methyl ether 547.7
    gamma-butyrolactone 1167.93
    1-methoxy-2-propanol 436.51
    pyridine 793.96
    3-pentanone 315.41
    furfural 805.85
    n-dodecane 29.63
    diethylene glycol 327.85
    diisopropyl ether 109.4
    tert-amyl alcohol 360.57
    acetylacetone 476.48
    n-hexadecane 34.08
    acetophenone 315.01
    methyl propionate 379.65
    isopentyl acetate 319.44
    trichloroethylene 1483.24
    n-nonanol 183.32
    cyclohexanol 481.28
    benzyl alcohol 314.45
    2-ethylhexanol 234.85
    isooctanol 133.05
    dipropyl ether 262.46
    1,2-dichlorobenzene 383.76
    ethyl lactate 151.8
    propylene carbonate 671.06
    n-methylformamide 518.18
    2-pentanol 256.35
    n-pentane 68.91
    1-propoxy-2-propanol 341.27
    1-methoxy-2-propyl acetate 333.11
    2-(2-methoxypropoxy) propanol 251.93
    mesitylene 124.52
    ε-caprolactone 737.08
    p-cymene 127.73
    epichlorohydrin 1188.39
    1,1,1-trichloroethane 690.29
    2-aminoethanol 211.51
    morpholine-4-carbaldehyde 899.83
    sulfolane 991.78
    2,2,4-trimethylpentane 32.33
    2-methyltetrahydrofuran 1020.09
    n-hexyl acetate 374.41
    isooctane 24.4
    2-(2-butoxyethoxy)ethanol 330.27
    sec-butyl acetate 180.75
    tert-butyl acetate 257.71
    decalin 65.84
    glycerin 191.31
    diglyme 528.77
    acrylic acid 288.1
    isopropyl myristate 154.49
    n-butyric acid 460.63
    acetyl acetate 301.1
    di(2-ethylhexyl) phthalate 163.1
    ethyl propionate 257.56
    nitromethane 728.98
    1,2-diethoxyethane 318.85
    benzonitrile 414.42
    trioctyl phosphate 121.96
    1-bromopropane 534.05
    gamma-valerolactone 1234.23
    n-decanol 144.1
    triethyl phosphate 143.14
    4-methyl-2-pentanol 136.24
    propionitrile 404.17
    vinylene carbonate 629.8
    1,1,2-trichlorotrifluoroethane 515.43
    DMS 307.37
    cumene 131.91
    2-octanol 140.29
    2-hexanone 324.53
    octyl acetate 211.04
    limonene 190.62
    1,2-dimethoxyethane 656.62
    ethyl orthosilicate 127.9
    tributyl phosphate 143.78
    diacetone alcohol 310.97
    N,N-dimethylaniline 232.35
    acrylonitrile 484.37
    aniline 378.87
    1,3-propanediol 318.6
    bromobenzene 506.68
    dibromomethane 1084.07
    1,1,2,2-tetrachloroethane 1063.29
    2-methyl-cyclohexyl acetate 255.9
    tetrabutyl urea 192.78
    diisobutyl methanol 110.55
    2-phenylethanol 344.51
    styrene 251.59
    dioctyl adipate 238.89
    dimethyl sulfate 283.71
    ethyl butyrate 291.02
    methyl lactate 191.06
    butyl lactate 189.47
    diethyl carbonate 226.63
    propanediol butyl ether 254.87
    triethyl orthoformate 182.92
    p-tert-butyltoluene 123.34
    methyl 4-tert-butylbenzoate 266.25
    morpholine 1362.7
    tert-butylamine 289.03
    n-dodecanol 115.44
    dimethoxymethane 678.28
    ethylene carbonate 538.46
    cyrene 299.63
    2-ethoxyethyl acetate 290.65
    2-ethylhexyl acetate 264.46
    1,2,4-trichlorobenzene 421.04
    4-methylpyridine 800.59
    dibutyl ether 220.46
    2,6-dimethyl-4-heptanol 110.55
    DEF 480.09
    dimethyl isosorbide 463.0
    tetrachloroethylene 602.94
    eugenol 248.21
    triacetin 285.73
    span 80 277.34
    1,4-butanediol 149.46
    1,1-dichloroethane 810.08
    2-methyl-1-pentanol 259.28
    methyl formate 484.9
    2-methyl-1-butanol 319.56
    n-decane 43.73
    butyronitrile 499.83
    3,7-dimethyl-1-octanol 174.87
    1-chlorooctane 161.5
    1-chlorotetradecane 72.06
    n-nonane 42.84
    undecane 35.84
    tert-butylcyclohexane 56.33
    cyclooctane 42.67
    cyclopentanol 567.5
    tetrahydropyran 1177.16
    tert-amyl methyl ether 256.05
    2,5,8-trioxanonane 405.36
    1-hexene 248.94
    2-isopropoxyethanol 213.32
    2,2,2-trifluoroethanol 138.57
    methyl butyrate 371.59

    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
Minthostachys glabrescens Minthostachys glabrescens Epling, fam. Lamiaceae (Labiatae) 1.0%
Thymus glabrescens Thymus glabrescens, fam. Lamiaceae (Labiatae) 7.78%
Lippia grandiflora (Kenya) Lippia grandiflora Martius & Schau (syn. L. multiflora), fam. Verbenaceae 4.8%
Thyme 5 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.01%
Thymus sibthorpii (Turkey) Thymus sibthorpii Bentham, fam. Lamiaceae (Labiatae) 0.06%
Thymus mongolicus (China) 2 Thymus mongolicus Ronn., fam. Lamiaceae (Labiatae) 3.0%
Satureja boliviana (Peru) 1 Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 0.16%
Orthodon calveriei (Vietnam) Orthodon calveriei Level. (Mosla calveriei), fam. Lamiaceae (Labiatae) 0.2%
Otostegia fruticosa Otostegia fruticosa Forssk., fam. Lamiaceae (Labiatae) 0.8%
Eupatorium arnottianum leaf Eupatorium arnottianum Griseb., fam. Asteraceae (Compositae) 12.32%
Thymus pulegioides (Italy) Thymus pulegioides L., fam. Lamiaceae (Labiatae) 0.2%
Oregano, mexican (U.S.A.) 2 Lippia graveolens HBK., fam. Verbenaceae 0.25%
Oregano, mexican (Mexico) 2 Lippia graveolens HBK., fam. Verbenaceae 0.2%
Eupatorium hecatanthum leaf Eupatorium hecatanthum (DC.) Baker, fam. Asteraceae (Compositae) 10.6%
Eupatorium argentinum leaf Eupatorium argentinum Hook and Arn., fam Asteraceae (Compositae) 9.7%
Eupatorium subhastatum leaf Eupatorium subhastatum (DC.) Baker, fam. Asteraceae (Compositae) 3.2%
Thyme (Denmark) 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.01%
Boldo leaf (Italy) Boldea fragrans Juss. (Peumus boldus Mol.) 0.03%
Boldo leaf (Chile) Boldea fragrans Juss. (Peumus boldus Mol.) 0.01%
Ageratum conyzoides leaf (Cameroon) Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.01%
Satureja boliviana (Peru) 2 Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 0.01%
Satureja brevicalix (Peru) Satureja brevicalix Epl., fam. Lamiaceae (Labiatae) 0.4%
Tagetes filifolia (Peru) Tagetes filifolia Lag., fam. Asteraceae (Compositae) 0.01%
Oregano, greek 3 84012-24-8 Origanum vulgare L. ssp. hirtum (Link) Ietsw., fam. Lamiaceae (Labiatae) 0.3%
Blumea gariepina Blumea gariepina DC., fam. Asteraceae (Compositae) 85.4%
Coleus aromaticus (India) 2 Coleus aromaticus Benth. (wild oregano), fam. Lamiaceae (Labiatae) 0.4%
Ocimum gratissimum (West Africa) Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 0.2%
Turmeric (India) 5a rhizome 8024-37-1 Curcuma longa L., cv. Roma (C. domestica Val.), fam. Zingiberaceae 0.2%
Turmeric (India) 5b leaf 8024-37-1 Curcuma longa L., cv. Roma (C. domestica Val.), fam. Zingiberaceae 0.1%
Savory, winter (Bulgaria) 90106-57-3 Satureja montana L. ssp. kitaibelii Wierzb., fam. Lamiaceae (Labiatae) 0.05%
Satureja pilosa (Bulgaria) Satureja pilosa var. pilosa Velen, fam. Lamiaceae (Labiatae) 0.3%
Zataria multiflora (Iran) 3 Zataria multiflora Boiss., fam. Lamiaceae (Labiatae) 0.2%
Thymus richardii Thymus richardii Pers. ssp. nitidus (Guss.) Jalas, fam. Lamiaceae (Labiat) 0.05%
Thymus carnosus Thymus carnosus Boiss., fam. Lamiaceae (Labiatae) 0.4%
Savory, winter (Croatia) 2 90106-57-3 Satureja montana L., fam. Lamiaceae (Labiatae) 0.1%
Yarrow (India) 84082-83-7 Achillea millefolium L., fam. Asteraceae (Compositae) 0.2%
Thymus transcaspicus (Iran) Thymus transcaspicus Klokov, fam. Lamiaceae (Labiatae) 0.75%
Savory, summer (Iran) 2 8016-68-0 Satureja hortensis L., fam. Lamiaceae (Labiatae) 1.1%
Zataria multiflora (Iran) 2 flowering tops Zataria multiflora Boiss., fam. Lamiaceae (Labiatae) 0.82%
Oregano, greek (Italy) 4 84012-24-8 Origanum vulgare L., fam. Lamiaceae (Labiatae) 0.5%
Conobea scopariodes (Brazil) Conobea scoparioides (Cham. & Schtdl.) Benth., fam. Scophulariaceae 0.2%
Thymus migricus (Turkey) Thymus migricus Klokov et Des.-Shost., fam. Lamiaceae (Labiatae) 0.05%
Philodendron acutatum root Philodendron acutatum Schott, fam. Araceae 0.5%
Thyme 11 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.04%
Thyme (Cuba) 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.05%
Oregano, greek (Italy) 3 84012-24-8 Origanum vulgare L., fam. Lamiaceae (Labiatae) 0.01%
Oregano, greek (Italy) 2 84012-24-8 Origanum vulgare L. ssp hirtum (Link) Ietsw., fam. Lamiaceae (Labiatae) 0.3%
Oregano, greek (United Kingdom) 84012-24-8 Origanum vulgare L., fam. Lamiaceae (Labiatae) 0.3%