2-Isopropyl-5-methylanisole

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  • Identifiers

    CAS number
    1076-56-8

    Molecular formula
    C11H16O

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1234.57
    • Carbowax: 1587.0

  • Odor profile

    Spicy 78.01%
    Herbal 77.0%
    Phenolic 61.84%
    Woody 59.54%
    Leathery 44.95%
    Earthy 44.58%
    Medicinal 44.31%
    Smoky 43.53%
    Camphoreous 38.9%
    Burnt 32.17%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    Molecular weight
    164.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 214.00 to 216.00 °C. @ 760.00 mm Hg

    Flash point est.
    80.57 ˚C

    Solubility expt.

    • Insoluble in water; Soluble in oils
    • soluble (in ethanol)

  • Synonyms

    • 2-Isopropyl-5-methylanisole
    • 1076-56-8
    • Thymol methyl ether
    • O-Methylthymol
    • Thymyl methyl ether
    • Methyl thymyl ether
    • 3-Methoxy-p-cymene
    • 1-Isopropyl-2-methoxy-4-methylbenzene
    • 4-Isopropyl-3-methoxytoluene
    • Methyl thymol ether
    • Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-
    • Methylthymol, o-
    • ANISOLE, 2-ISOPROPYL-5-METHYL-
    • 2-methoxy-4-methyl-1-propan-2-ylbenzene
    • 1-Methyl-3-methoxy-4-isopropylbenzene
    • Benzene,2-methoxy-4-methyl-1-(1-methylethyl)-
    • FEMA No. 3436
    • methylthymol
    • 2-methoxy-4-methyl-1-(propan-2-yl)benzene
    • 2-Methoxy-4-methyl-1-(1-methylethyl)benzene
    • Thymol methyl
    • thymol Me ether
    • EINECS 214-063-9
    • NSC 404221
    • BRN 2042889
    • VTE0C4390U
    • DTXSID5047617
    • AI3-03431
    • NSC-404221
    • 3-METHOXY-PARA-CYMENE
    • DTXCID3027617
    • 4-06-00-03335 (Beilstein Handbook Reference)
    • 2-ISO PROPYL-5-METHYLANISOLE
    • 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI]
    • UNII-VTE0C4390U
    • thymyl methyl oxide
    • Methyl THYMYL oxide
    • starbld0009587
    • Thymol derivative, 21
    • Fema3436
    • SCHEMBL196752
    • 2-Isopropyl-5-methyl-Anisole
    • CHEMBL2424841
    • CHEBI:167336
    • BDBM248170
    • Tox21_302575
    • MFCD01674973
    • NSC404221
    • AKOS015914183
    • HY-W290527
    • Thymol methyl ether (= methyl thymol)
    • NCGC00256877-01
    • FI165989
    • LS-13985
    • CAS-1076-56-8
    • CS-0335474
    • I0996
    • NS00012741
    • 1-Methyl-3-methoxy-4-isopropylbenzene, 98%
    • 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE
    • 2-Methoxy-4-methyl-1-(1-methylethyl)-Benzene
    • D91215
    • Q27292012
    • 1-Isopropyl-2-methoxy-4-methylbenzene, analytical standard
    • 214-063-9

  • Applications

    2-Isopropyl-5-methylanisole (CAS 1076-56-8), also known as thymol methyl ether, is an anisole derivative with a warm, herbal, slightly sweet thyme/woody character, used mainly as a fragrance ingredient in fine fragrances, soaps, detergents, personal- and air-care to add spicy–balsamic facets and round citrus/resin notes; in flavor work it is applied at trace levels to reinforce thyme, oregano, mint, and savory/roasted profiles in dry seasonings, soups, and beverages; in synthesis it serves as a thymol-based intermediate to make aromatic ethers/esters, to be demethylated back to thymol, or to undergo further ring functionalization (e.g., nitration, formylation) when building blocks for flavor–fragrance, pharma, and agrochemical R&D are needed; it is also used as a reference/reagent in studies of photo-oxidation of aryl ethers and in odor/volatility method development, and should be handled as a flammable liquid, stored away from light and strong oxidants.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2698.06
    methanol 1480.9
    isopropanol 2753.36
    water 1.29
    ethyl acetate 2930.72
    n-propanol 2683.22
    acetone 4252.67
    n-butanol 2426.89
    acetonitrile 5696.17
    DMF 3127.81
    toluene 1788.11
    isobutanol 2137.16
    1,4-dioxane 6499.78
    methyl acetate 3077.94
    THF 6675.88
    2-butanone 3131.82
    n-pentanol 1479.33
    sec-butanol 2453.47
    n-hexane 1168.77
    ethylene glycol 319.07
    NMP 2158.19
    cyclohexane 2116.17
    DMSO 2067.03
    n-butyl acetate 2649.77
    n-octanol 1214.65
    chloroform 10612.99
    n-propyl acetate 1719.88
    acetic acid 1752.92
    dichloromethane 10560.19
    cyclohexanone 4997.28
    propylene glycol 519.75
    isopropyl acetate 1386.38
    DMAc 1395.65
    2-ethoxyethanol 1323.28
    isopentanol 1639.51
    n-heptane 1054.85
    ethyl formate 2516.15
    1,2-dichloroethane 5771.36
    n-hexanol 2509.33
    2-methoxyethanol 2009.67
    isobutyl acetate 1056.54
    tetrachloromethane 2317.6
    n-pentyl acetate 1239.79
    transcutol 1966.8
    n-heptanol 1009.34
    ethylbenzene 1063.63
    MIBK 1245.91
    2-propoxyethanol 2016.76
    tert-butanol 2761.76
    MTBE 2664.27
    2-butoxyethanol 988.02
    propionic acid 1654.06
    o-xylene 996.21
    formic acid 254.44
    diethyl ether 3705.54
    m-xylene 1182.2
    p-xylene 1360.59
    chlorobenzene 2533.4
    dimethyl carbonate 790.02
    n-octane 427.36
    formamide 519.42
    cyclopentanone 4660.62
    2-pentanone 2491.13
    anisole 1481.17
    cyclopentyl methyl ether 3058.67
    gamma-butyrolactone 4467.76
    1-methoxy-2-propanol 1562.72
    pyridine 3884.04
    3-pentanone 1915.22
    furfural 2616.79
    n-dodecane 279.67
    diethylene glycol 932.62
    diisopropyl ether 962.0
    tert-amyl alcohol 1976.97
    acetylacetone 1848.94
    n-hexadecane 324.06
    acetophenone 1103.86
    methyl propionate 2017.43
    isopentyl acetate 1818.79
    trichloroethylene 8325.26
    n-nonanol 943.85
    cyclohexanol 2894.63
    benzyl alcohol 1003.57
    2-ethylhexanol 1434.95
    isooctanol 766.41
    dipropyl ether 2221.07
    1,2-dichlorobenzene 1949.97
    ethyl lactate 593.85
    propylene carbonate 2538.82
    n-methylformamide 1740.88
    2-pentanol 1759.57
    n-pentane 1001.36
    1-propoxy-2-propanol 1511.1
    1-methoxy-2-propyl acetate 1260.74
    2-(2-methoxypropoxy) propanol 686.51
    mesitylene 828.54
    ε-caprolactone 3325.94
    p-cymene 743.52
    epichlorohydrin 5234.68
    1,1,1-trichloroethane 6182.98
    2-aminoethanol 640.09
    morpholine-4-carbaldehyde 2366.21
    sulfolane 3501.01
    2,2,4-trimethylpentane 329.5
    2-methyltetrahydrofuran 5050.96
    n-hexyl acetate 1914.4
    isooctane 300.17
    2-(2-butoxyethoxy)ethanol 1025.47
    sec-butyl acetate 919.49
    tert-butyl acetate 1276.48
    decalin 608.89
    glycerin 467.37
    diglyme 2042.69
    acrylic acid 1129.69
    isopropyl myristate 724.6
    n-butyric acid 2494.65
    acetyl acetate 1371.07
    di(2-ethylhexyl) phthalate 442.79
    ethyl propionate 1319.71
    nitromethane 3420.3
    1,2-diethoxyethane 1729.54
    benzonitrile 1844.94
    trioctyl phosphate 425.57
    1-bromopropane 4186.92
    gamma-valerolactone 4202.01
    n-decanol 698.73
    triethyl phosphate 528.43
    4-methyl-2-pentanol 750.69
    propionitrile 3586.28
    vinylene carbonate 2206.02
    1,1,2-trichlorotrifluoroethane 1986.03
    DMS 989.08
    cumene 708.3
    2-octanol 885.24
    2-hexanone 1781.6
    octyl acetate 940.93
    limonene 1188.47
    1,2-dimethoxyethane 2993.69
    ethyl orthosilicate 524.27
    tributyl phosphate 471.15
    diacetone alcohol 1083.08
    N,N-dimethylaniline 846.72
    acrylonitrile 3316.03
    aniline 1516.17
    1,3-propanediol 1147.23
    bromobenzene 2982.57
    dibromomethane 7888.84
    1,1,2,2-tetrachloroethane 6299.25
    2-methyl-cyclohexyl acetate 942.25
    tetrabutyl urea 586.8
    diisobutyl methanol 672.06
    2-phenylethanol 1130.42
    styrene 1269.81
    dioctyl adipate 799.91
    dimethyl sulfate 977.82
    ethyl butyrate 1422.02
    methyl lactate 623.13
    butyl lactate 676.82
    diethyl carbonate 933.59
    propanediol butyl ether 870.7
    triethyl orthoformate 904.84
    p-tert-butyltoluene 705.11
    methyl 4-tert-butylbenzoate 880.35
    morpholine 5652.57
    tert-butylamine 1968.61
    n-dodecanol 548.53
    dimethoxymethane 2211.27
    ethylene carbonate 2185.41
    cyrene 697.59
    2-ethoxyethyl acetate 1180.25
    2-ethylhexyl acetate 1477.39
    1,2,4-trichlorobenzene 1883.13
    4-methylpyridine 3364.7
    dibutyl ether 1616.08
    2,6-dimethyl-4-heptanol 672.06
    DEF 2104.26
    dimethyl isosorbide 1268.91
    tetrachloroethylene 3862.74
    eugenol 698.63
    triacetin 959.06
    span 80 761.88
    1,4-butanediol 516.47
    1,1-dichloroethane 6728.8
    2-methyl-1-pentanol 1114.16
    methyl formate 1723.09
    2-methyl-1-butanol 1712.05
    n-decane 489.91
    butyronitrile 3934.91
    3,7-dimethyl-1-octanol 894.01
    1-chlorooctane 1346.25
    1-chlorotetradecane 500.55
    n-nonane 565.65
    undecane 362.1
    tert-butylcyclohexane 536.94
    cyclooctane 698.4
    cyclopentanol 2958.22
    tetrahydropyran 6979.51
    tert-amyl methyl ether 1558.37
    2,5,8-trioxanonane 1198.96
    1-hexene 2200.36
    2-isopropoxyethanol 984.93
    2,2,2-trifluoroethanol 538.75
    methyl butyrate 1950.18

    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
Fir needle balsam (Canada) 2 8021-28-1 Abies balsamea (L.) Mill., fam. Pinaceae 0.01%
Oregano, greek (European) 84012-24-8 Origanum vulgare L. ssp. vulgare, fam. Lamiaceae (Labiatae) 0.6%
Blumea lanceolaria Blumea lanceolaria (Roxb.) Druce, fam. Asteraceae (Compositae) 94.96%
Seafennel (Portugal) 1a hydrodistilled 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 18.9%
Seafennel (Portugal) 1b vacuum extracted 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 27.8%
Seafennel (Portugal) 1 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 29.0%
Juniperus flaccida var. poblana Juniperus flaccida var. poblana Martinez, fam. Cupressaceae 0.05%
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 25.48%
Sphaeranthus suaveolens (Egypt) Sphaeranthus suaveolens DC., fam. Asteraceae (Compositae) 0.1%
Cascarilla 2 8007-06-5 Croton eluteria Bennett, fam. Euphorbiaceae 0.02%
Thyme (Italy) 1 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 1.48%
Mandarin leaf (Petitgrain mandarin.) (Israel) 3 Citrus reticulata Blanco, cultivar Dancy, fam. Rutaceae 4.63%
Santolina chamaecyparisus (France) 3 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.08%
Tagetes 2 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.5%
Thyme red (Spain) 3 8007-46-3 Thymus zygis L., fam. Lamiaceae (Labiatae) 1.5%
Tangerine (USA-Florida) 2 8008-31-9 Citrus reticulata Blanco, cultivar Dancy, fam. Rutaceae 0.12%
Clove leaf (Indonesia) 1 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison, fam. Myrtaceae 0.05%
Mandarin (Italy) 5 8008-31-9 Citrus deliciosa Tenore (C. reticulata Blanco, cv.mandarin), fam. Rutaceae 0.01%
Thyme 5 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.1%
Thyme 3 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.53%
Thyme 4 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.32%
Thymus satureoides (Morocco) 8007-46-3 Thymus satureoides Boiss. et Reut., fam. Lamiaceae (Labiatae) 0.05%
Zingiber chrysanthum root (India) Zingiber chrysanthum Rosc., fam. Zingiberaceae 0.16%
Eupatorium stoechadosmum Eupatorium stoechadosmum Hance, fam. Asteraceae (Compositae) 0.3%
Mandarin leaf (Petitgrain mandarin.) (Japan) Citrus reticulata Blanco (C. deliciosa Tenore), fam. Rutaceae 0.3%
Abies holophylla (China) 2 Abies holophylla Maxim., fam. Pinaceae 0.5%
Grapefruit leaf (Taiwan) 90045-43-5 Citrus paradisi Macfayden, fam. Rutaceae 0.16%
Orange leaf, sweet (Taiwan) Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.3%
Thyme (New Zealand) 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 1.9%
Oregano, greek 1 84012-24-8 Origanum vulgare L. ssp. hirtum (Link) Ietsw., fam. Lamiaceae (Labiatae) 0.19%
Citrus volkameriana (Colombia) Citrus volkameriana L., fam. Rutaceae 0.01%
Geum montanum root Geum montanum L., fam. Rosaceae 0.06%
Oregano, greek (India) 84012-24-8 Origanum vulgare L., fam. Lamiaceae (Labiatae) 1.44%
Thymus pulegioides (Italy) Thymus pulegioides L., fam. Lamiaceae (Labiatae) 2.1%
Mandarin leaf (Petitgrain mandarin.) (Italy) Citrus reticulata Blanco (C. deliciosa Tenore), fam. Rutaceae 0.13%
Orange leaf, sweet (Italy) 1 Citrus sinensis (L.) Osbeck, fam. Rutaceae 0.01%
Oregano, mexican (U.S.A.) 2 Lippia graveolens HBK., fam. Verbenaceae 0.5%
Oregano, mexican (Cuba) Lippia graveolens HBK., fam. Verbenaceae 0.1%
Oregano, mexican (Mexico) 2 Lippia graveolens HBK., fam. Verbenaceae 1.0%
Thyme (Denmark) 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.61%
Valeriana javanica root (Indonesia) Valeriana javanica Blume, fam. Valerianaceae 0.5%
Pinus sibirica (Mongolia) 1a Pinus sibirica (Rupr.) Mayr (Siberian pine), fam. Pinaceae 0.3%
Pinus sibirica (Mongolia) 1b Pinus sibirica (Rupr.) Mayr (Siberian pine), fam. Pinaceae 0.1%
Lavender (Lithuania) 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.01%
Thyme 6 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 1.0%
Thymus serpyllum (Canada) ssp. chamaedrys Thymus serpyllum L., ssp. chamaedrys (Fries) Vollm., fam. Lamiaceae 7.35%
Ocimum gratissimum (Bangladesh) 1a Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 0.2%
Rosemary 2 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 2.8%
Eupatorium capillifolium (Cuba) Eupatorium capillifolium (Lam.) Small, fam. Asteraceae (Compositae) 8.85%
Origanum libanoticum (Lebanon) Origanum libanoticum Boiss., fam. Lamiaceae (Labiatae) 32.8%