Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-

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  • Identifiers

    CAS number
    31574-44-4

    Molecular formula
    C11H16O

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 73.78%
    Spicy 72.82%
    Phenolic 55.4%
    Woody 54.33%
    Earthy 49.04%
    Leathery 43.65%
    Green 38.28%
    Smoky 37.93%
    Medicinal 37.72%
    Camphoreous 36.06%

     

    Flavor
    Woody 50.2%
    Herbal 49.1%
    Spicy 45.84%
    Spice 43.9%
    Camphor 35.41%
    Phenolic 34.75%
    Medicinal 31.42%
    Musty 30.76%
    Smoky 28.03%
    Leather 26.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.32 (weak base)

    Molecular weight
    164.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    223°C

    Flash point

    • 81.32 ˚C est.

  • Synonyms

    • 2-Isopropyl-1-methoxy-4-methylbenzene
    • 31574-44-4
    • 2-Isopropyl-4-methylanisole
    • 1-methoxy-4-methyl-2-propan-2-ylbenzene
    • Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-
    • EINECS 250-712-2
    • 967E4VC54K
    • RefChem:562514
    • Isothymol methyl ether
    • MFCD18967937
    • Anisole, 2-isopropyl-4-methyl-
    • 1-Methoxy-4-methyl-2-(propan-2-yl)benzene
    • 1-methoxy-4-methyl-2-(1-methylethyl)-benzene
    • 2-Isopropyl-4-methylanisol
    • 2-isopropyl-4-methyl anisole
    • UNII-967E4VC54K
    • DTXSID4052001
    • SCHEMBL10238859
    • SCHEMBL16951038
    • SCHEMBL16951041
    • SCHEMBL29591727
    • CHEBI:167341
    • AKOS016013709
    • DS-5588
    • 2-isopropyl-1-methoxy-4-methyl-benzene
    • DB-098720
    • CS-0154302
    • NS00012740
    • C74625
    • Q67879967
    • 31574-44-4

  • Applications

    Chemical name: Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)-; CAS 31574-44-4. This anisole derivative bearing a methoxy group, a methyl, and an isopropyl substituent is mainly used as an aroma ingredient and as a precursor for the synthesis of more complex fragrance compounds in the fragrance industry. It is commonly employed as a scent component in cosmetics and personal care products, and can also appear in household products such as cleaners and air fresheners to impart fragrance. Additionally, it can serve as a building block or intermediate in the industrial production of other aroma chemicals, and may be evaluated for flavor/aroma applications in food-related formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1802.48
    methanol 1013.21
    isopropanol 1804.62
    water 1.13
    ethyl acetate 2230.72
    n-propanol 1827.23
    acetone 3195.97
    n-butanol 1744.63
    acetonitrile 3387.82
    DMF 2786.5
    toluene 1504.68
    isobutanol 1529.78
    1,4-dioxane 4659.98
    methyl acetate 2365.8
    THF 4912.89
    2-butanone 2584.51
    n-pentanol 1141.5
    sec-butanol 1675.91
    n-hexane 725.73
    ethylene glycol 315.55
    NMP 1774.14
    cyclohexane 1232.2
    DMSO 1852.85
    n-butyl acetate 2172.62
    n-octanol 977.25
    chloroform 7717.85
    n-propyl acetate 1354.46
    acetic acid 1155.23
    dichloromethane 7858.55
    cyclohexanone 3819.02
    propylene glycol 444.88
    isopropyl acetate 1146.8
    DMAc 1368.57
    2-ethoxyethanol 1152.86
    isopentanol 1252.65
    n-heptane 730.21
    ethyl formate 1900.22
    1,2-dichloroethane 4638.62
    n-hexanol 1912.93
    2-methoxyethanol 1755.03
    isobutyl acetate 882.53
    tetrachloromethane 1656.84
    n-pentyl acetate 1061.02
    transcutol 1595.57
    n-heptanol 838.78
    ethylbenzene 934.34
    MIBK 1059.86
    2-propoxyethanol 1728.91
    tert-butanol 1919.83
    MTBE 2081.08
    2-butoxyethanol 879.73
    propionic acid 1190.54
    o-xylene 942.22
    formic acid 187.89
    diethyl ether 2616.7
    m-xylene 1053.07
    p-xylene 1134.44
    chlorobenzene 2035.94
    dimethyl carbonate 678.84
    n-octane 321.17
    formamide 369.27
    cyclopentanone 3739.0
    2-pentanone 2010.59
    anisole 1345.58
    cyclopentyl methyl ether 2355.41
    gamma-butyrolactone 3559.51
    1-methoxy-2-propanol 1349.83
    pyridine 2991.29
    3-pentanone 1593.66
    furfural 2293.43
    n-dodecane 235.85
    diethylene glycol 898.48
    diisopropyl ether 764.36
    tert-amyl alcohol 1534.62
    acetylacetone 1625.31
    n-hexadecane 270.74
    acetophenone 1018.24
    methyl propionate 1640.12
    isopentyl acetate 1555.33
    trichloroethylene 6867.1
    n-nonanol 769.53
    cyclohexanol 1999.34
    benzyl alcohol 872.11
    2-ethylhexanol 1155.64
    isooctanol 629.4
    dipropyl ether 1711.69
    1,2-dichlorobenzene 1655.64
    ethyl lactate 543.9
    propylene carbonate 2029.53
    n-methylformamide 1404.76
    2-pentanol 1299.8
    n-pentane 660.57
    1-propoxy-2-propanol 1270.94
    1-methoxy-2-propyl acetate 1156.89
    2-(2-methoxypropoxy) propanol 625.93
    mesitylene 743.35
    ε-caprolactone 2665.53
    p-cymene 690.95
    epichlorohydrin 4440.35
    1,1,1-trichloroethane 4607.88
    2-aminoethanol 539.55
    morpholine-4-carbaldehyde 2125.17
    sulfolane 2926.18
    2,2,4-trimethylpentane 263.31
    2-methyltetrahydrofuran 3752.84
    n-hexyl acetate 1595.59
    isooctane 245.22
    2-(2-butoxyethoxy)ethanol 886.51
    sec-butyl acetate 791.36
    tert-butyl acetate 1075.35
    decalin 468.65
    glycerin 455.8
    diglyme 1781.85
    acrylic acid 864.7
    isopropyl myristate 604.98
    n-butyric acid 1748.35
    acetyl acetate 1065.03
    di(2-ethylhexyl) phthalate 405.92
    ethyl propionate 1116.03
    nitromethane 2418.55
    1,2-diethoxyethane 1409.12
    benzonitrile 1561.76
    trioctyl phosphate 388.99
    1-bromopropane 3206.28
    gamma-valerolactone 3472.01
    n-decanol 595.31
    triethyl phosphate 491.76
    4-methyl-2-pentanol 598.28
    propionitrile 2353.99
    vinylene carbonate 1861.86
    1,1,2-trichlorotrifluoroethane 1720.52
    DMS 884.83
    cumene 656.12
    2-octanol 718.03
    2-hexanone 1452.13
    octyl acetate 798.8
    limonene 1049.69
    1,2-dimethoxyethane 2459.9
    ethyl orthosilicate 466.16
    tributyl phosphate 407.33
    diacetone alcohol 948.98
    N,N-dimethylaniline 792.08
    acrylonitrile 2337.65
    aniline 1215.48
    1,3-propanediol 947.15
    bromobenzene 2453.23
    dibromomethane 5747.77
    1,1,2,2-tetrachloroethane 5152.7
    2-methyl-cyclohexyl acetate 836.86
    tetrabutyl urea 536.44
    diisobutyl methanol 579.55
    2-phenylethanol 1049.56
    styrene 1107.83
    dioctyl adipate 697.15
    dimethyl sulfate 887.25
    ethyl butyrate 1240.45
    methyl lactate 570.55
    butyl lactate 600.12
    diethyl carbonate 784.28
    propanediol butyl ether 773.34
    triethyl orthoformate 772.01
    p-tert-butyltoluene 666.5
    methyl 4-tert-butylbenzoate 825.62
    morpholine 4061.73
    tert-butylamine 1353.46
    n-dodecanol 477.4
    dimethoxymethane 1944.56
    ethylene carbonate 1737.76
    cyrene 655.5
    2-ethoxyethyl acetate 1062.11
    2-ethylhexyl acetate 1257.23
    1,2,4-trichlorobenzene 1653.44
    4-methylpyridine 2682.74
    dibutyl ether 1239.65
    2,6-dimethyl-4-heptanol 579.55
    DEF 1853.44
    dimethyl isosorbide 1170.77
    tetrachloroethylene 3053.75
    eugenol 672.56
    triacetin 845.9
    span 80 669.56
    1,4-butanediol 460.14
    1,1-dichloroethane 5100.65
    2-methyl-1-pentanol 904.73
    methyl formate 1439.45
    2-methyl-1-butanol 1307.04
    n-decane 386.63
    butyronitrile 2741.74
    3,7-dimethyl-1-octanol 751.63
    1-chlorooctane 1106.71
    1-chlorotetradecane 425.99
    n-nonane 431.05
    undecane 295.5
    tert-butylcyclohexane 417.85
    cyclooctane 479.75
    cyclopentanol 1992.01
    tetrahydropyran 4797.42
    tert-amyl methyl ether 1343.1
    2,5,8-trioxanonane 1068.87
    1-hexene 1509.0
    2-isopropoxyethanol 882.07
    2,2,2-trifluoroethanol 376.14
    methyl butyrate 1578.12

    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