2-tert-Butyl-1,4-dimethoxybenzene

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  • Identifiers

    CAS number
    21112-37-8

    Molecular formula
    C12H18O2

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

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 62.08%
    Phenolic 50.54%
    Spicy 49.96%
    Leathery 45.0%
    Earthy 40.19%
    Camphoreous 37.33%
    Herbal 34.83%
    Vetiver 34.35%
    Dry 33.25%
    Smoky 32.03%

     

    Flavor
    Musty 38.51%
    Camphor 35.83%
    Phenolic 35.22%
    Earthy 31.27%
    Bitter 27.86%
    Green 27.01%
    Herbal 26.04%
    Woody 25.62%
    Spice 24.53%
    Earth 23.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.76 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point

    • 99.75 ˚C est.

  • Synonyms

    • 21112-37-8
    • 2-tert-Butyl-1,4-dimethoxybenzene
    • 2-TERT-BUTYL-1,4-DIMETHOXY-BENZENE
    • 2-(tert-Butyl)-1,4-dimethoxybenzene
    • Benzene, 2-(1,1-dimethylethyl)-1,4-dimethoxy-
    • 1,4-Dimethoxy-2-tert-butylbenzene
    • Benzene, 2-tert-butyl-1,4-dimethoxy-
    • 9SXS8Y6R6Z
    • VETIMOSS
    • UNII-9SXS8Y6R6Z
    • DTXSID1051854
    • EINECS 244-216-5
    • Dimethoxy-1,4-tert-butyl-2-benzene
    • tert-Butylhydroquinone, dimethyl ether
    • 3-t-Butyl-4-methoxyphenol methyl derivative
    • MONO-TERT-BUTYLHYDROQUINONE DIMETHYL ETHER
    • DIMETHYLETHYL)-1,4-DIMETHOXYBENZENE, 2-(1,1-
    • vetylbois
    • MFCD00797967
    • SCHEMBL799846
    • DTXCID4030411
    • 1,4-dimethoxy-2-t-butylbenzene
    • 1,4-dimethoxy-2-t-butyl-benzene
    • 2-t-butylhydroquinone dimethyl ether
    • AKOS006227684
    • SB35366
    • AS-47206
    • DB-023532
    • CS-0341382
    • NS00012043
    • F12641
    • Q27273112

  • Applications

    2-tert-Butyl-1,4-dimethoxybenzene (CAS 21112-37-8) may be used as a key intermediate in the synthesis of fragrance and aroma compounds for perfumes and flavor applications; it can function as a building block for fragrance ingredients used in cosmetics and personal care products; it is commonly evaluated as an industrial intermediate for pharmaceutical and agrochemical syntheses; and it provides an aromatic ether scaffold that may be employed in formulations for polymers, plastics, coatings, and related products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 336.3
    methanol 244.33
    isopropanol 334.15
    water 1.13
    ethyl acetate 517.43
    n-propanol 381.68
    acetone 526.54
    n-butanol 333.76
    acetonitrile 449.85
    DMF 737.83
    toluene 384.99
    isobutanol 298.56
    1,4-dioxane 1008.78
    methyl acetate 539.05
    THF 1232.68
    2-butanone 505.03
    n-pentanol 216.87
    sec-butanol 336.64
    n-hexane 93.73
    ethylene glycol 130.58
    NMP 605.44
    cyclohexane 250.69
    DMSO 380.85
    n-butyl acetate 404.25
    n-octanol 217.87
    chloroform 2036.51
    n-propyl acetate 309.84
    acetic acid 351.68
    dichloromethane 1552.03
    cyclohexanone 867.35
    propylene glycol 180.74
    isopropyl acetate 294.31
    DMAc 540.06
    2-ethoxyethanol 317.64
    isopentanol 248.84
    n-heptane 124.87
    ethyl formate 453.6
    1,2-dichloroethane 869.51
    n-hexanol 393.09
    2-methoxyethanol 509.69
    isobutyl acetate 231.65
    tetrachloromethane 424.43
    n-pentyl acetate 247.55
    transcutol 427.5
    n-heptanol 206.85
    ethylbenzene 270.72
    MIBK 244.07
    2-propoxyethanol 473.75
    tert-butanol 462.54
    MTBE 454.79
    2-butoxyethanol 266.52
    propionic acid 346.96
    o-xylene 293.84
    formic acid 96.71
    diethyl ether 417.08
    m-xylene 286.29
    p-xylene 354.09
    chlorobenzene 516.1
    dimethyl carbonate 246.48
    n-octane 59.23
    formamide 145.99
    cyclopentanone 919.3
    2-pentanone 377.0
    anisole 419.3
    cyclopentyl methyl ether 553.95
    gamma-butyrolactone 1010.5
    1-methoxy-2-propanol 392.37
    pyridine 658.55
    3-pentanone 349.09
    furfural 739.69
    n-dodecane 47.29
    diethylene glycol 318.19
    diisopropyl ether 149.4
    tert-amyl alcohol 401.0
    acetylacetone 418.95
    n-hexadecane 53.81
    acetophenone 355.88
    methyl propionate 420.42
    isopentyl acetate 349.26
    trichloroethylene 1585.6
    n-nonanol 189.47
    cyclohexanol 481.44
    benzyl alcohol 292.93
    2-ethylhexanol 259.05
    isooctanol 169.34
    dipropyl ether 301.36
    1,2-dichlorobenzene 483.06
    ethyl lactate 212.94
    propylene carbonate 660.23
    n-methylformamide 326.52
    2-pentanol 244.21
    n-pentane 92.19
    1-propoxy-2-propanol 329.03
    1-methoxy-2-propyl acetate 358.41
    2-(2-methoxypropoxy) propanol 227.93
    mesitylene 192.44
    ε-caprolactone 716.77
    p-cymene 195.4
    epichlorohydrin 1032.0
    1,1,1-trichloroethane 1094.55
    2-aminoethanol 195.08
    morpholine-4-carbaldehyde 655.99
    sulfolane 851.3
    2,2,4-trimethylpentane 56.68
    2-methyltetrahydrofuran 805.04
    n-hexyl acetate 364.43
    isooctane 43.86
    2-(2-butoxyethoxy)ethanol 275.33
    sec-butyl acetate 228.69
    tert-butyl acetate 317.65
    decalin 109.69
    glycerin 210.73
    diglyme 530.23
    acrylic acid 297.59
    isopropyl myristate 176.79
    n-butyric acid 462.79
    acetyl acetate 347.83
    di(2-ethylhexyl) phthalate 150.3
    ethyl propionate 305.71
    nitromethane 564.67
    1,2-diethoxyethane 275.41
    benzonitrile 432.77
    trioctyl phosphate 132.0
    1-bromopropane 537.13
    gamma-valerolactone 928.43
    n-decanol 151.23
    triethyl phosphate 188.99
    4-methyl-2-pentanol 149.17
    propionitrile 427.94
    vinylene carbonate 620.12
    1,1,2-trichlorotrifluoroethane 619.87
    DMS 289.19
    cumene 198.09
    2-octanol 169.19
    2-hexanone 295.2
    octyl acetate 223.91
    limonene 254.34
    1,2-dimethoxyethane 602.85
    ethyl orthosilicate 176.95
    tributyl phosphate 139.94
    diacetone alcohol 318.82
    N,N-dimethylaniline 280.54
    acrylonitrile 469.55
    aniline 360.57
    1,3-propanediol 288.0
    bromobenzene 596.59
    dibromomethane 1087.49
    1,1,2,2-tetrachloroethane 1333.94
    2-methyl-cyclohexyl acetate 292.02
    tetrabutyl urea 175.36
    diisobutyl methanol 150.93
    2-phenylethanol 324.79
    styrene 308.75
    dioctyl adipate 230.69
    dimethyl sulfate 353.98
    ethyl butyrate 326.6
    methyl lactate 235.49
    butyl lactate 198.14
    diethyl carbonate 261.98
    propanediol butyl ether 228.83
    triethyl orthoformate 232.34
    p-tert-butyltoluene 202.78
    methyl 4-tert-butylbenzoate 308.8
    morpholine 919.06
    tert-butylamine 314.37
    n-dodecanol 122.5
    dimethoxymethane 478.47
    ethylene carbonate 538.22
    cyrene 289.33
    2-ethoxyethyl acetate 276.45
    2-ethylhexyl acetate 303.53
    1,2,4-trichlorobenzene 537.45
    4-methylpyridine 639.77
    dibutyl ether 219.9
    2,6-dimethyl-4-heptanol 150.93
    DEF 415.21
    dimethyl isosorbide 457.8
    tetrachloroethylene 811.99
    eugenol 257.17
    triacetin 314.97
    span 80 231.65
    1,4-butanediol 139.56
    1,1-dichloroethane 969.25
    2-methyl-1-pentanol 195.85
    methyl formate 365.2
    2-methyl-1-butanol 270.12
    n-decane 72.36
    butyronitrile 456.15
    3,7-dimethyl-1-octanol 185.2
    1-chlorooctane 215.31
    1-chlorotetradecane 96.79
    n-nonane 76.37
    undecane 57.74
    tert-butylcyclohexane 93.92
    cyclooctane 92.05
    cyclopentanol 509.76
    tetrahydropyran 943.67
    tert-amyl methyl ether 336.03
    2,5,8-trioxanonane 376.71
    1-hexene 224.21
    2-isopropoxyethanol 251.6
    2,2,2-trifluoroethanol 172.13
    methyl butyrate 399.03

    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