4-tert-Butyltoluene

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  • Identifiers

    CAS number
    98-51-1

    Molecular formula
    C11H16

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

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 59.24%
    Spicy 53.19%
    Herbal 47.63%
    Citrus 40.2%
    Terpenic 36.68%
    Fresh 35.79%
    Camphoreous 33.97%
    Dry 33.59%
    Leathery 33.37%
    Green 33.33%

     

    Flavor
    Camphor 30.26%
    Woody 27.65%
    Gasoline 27.24%
    Citrus 25.58%
    Spice 22.41%
    Guaiacol 21.82%
    Plastic 21.71%
    Leather 21.1%
    Styrene 21.09%
    Creosote 20.18%

     

    Odor impact est.
    High

    Odor threshold

    • Odor Threshold Low: 5.0 [mmHg]. Odor threshold (recognition) from CHEMINFO
    • Odor low: 30 mg/cu m; Odor high: 30 mg/cu m
    • P-TERT-BUTYLTOLUENE HAS DISTINCTIVE ODOR TO WHICH TOLERANCE IS SOON ACQUIRED. OLFACTORY RECOGNITION IS IMMEDIATE @ CONCN 5 PPM ... .

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.33 (weak base)

    Molecular weight
    148.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -62 °F (NTP, 1992)
    • -52 °C
    • -62.5 °C
    • -62 °F

    Boiling point

    • 379 °F at 760 mmHg (NTP, 1992)
    • 193 °C @ 760 MM HG
    • at 101.3kPa: 193 °C
    • 379 °F

    Flash point

    • 65.8 ˚C est.
    • 136 °F (NTP, 1992)
    • 136 °F
    • 63 °C c.c.
    • 155 °F

    Solubility expt.

    • less than 1 mg/mL at 63 °F (NTP, 1992)
    • SLIGHTLY SOL IN ALC; VERY SOL IN ETHER; SOL IN ACETONE, BENZENE; VERY SOL IN CHLOROFORM
    • Water solubility of 5.5 ppm at 25 °C
    • Solubility in water, g/100ml at 20 °C: 0.06 (very poor)
    • Insoluble

  • Synonyms

    • 4-tert-Butyltoluene
    • 98-51-1
    • p-tert-Butyltoluene
    • 1-tert-Butyl-4-methylbenzene
    • 1-(tert-Butyl)-4-methylbenzene
    • 4-T-BUTYLTOLUENE
    • p-t-Butyltoluene
    • Toluene, p-tert-butyl-
    • Benzene, 1-(1,1-dimethylethyl)-4-methyl-
    • p-Methyl-tert-butylbenzene
    • 8-Methylparacymene
    • 1-Methyl-4-tert-butylbenzene
    • 4-Methyl-tert-butylbenzene
    • 4-tert-Butyl-1-methylbenzene
    • CCRIS 4762
    • HSDB 5008
    • NSC 6589
    • EINECS 202-675-9
    • p-t-Butyl toluene
    • BRN 2038670
    • DTXSID1024704
    • AI3-26435
    • UNII-589519D43L
    • NSC-6589
    • DTXCID404704
    • 1-Methyl-4-tert-butyl benzene
    • 4-T-BUTYLTOLUENE [HSDB]
    • EC 202-675-9
    • Benzene, 1-methyl-4-tert-butyl-
    • 4-05-00-01097 (Beilstein Handbook Reference)
    • MFCD00008837
    • UN2667
    • PTBT
    • 1-(1,1-Dimethylethyl)-4-methyl-benzene
    • 589519D43L
    • 1-METHYL-4-(2-METHYL-2-PROPANYL)BENZENE
    • p-TBT
    • CAS-98-51-1
    • P-(T-butyl)toluene
    • ptButyltoluene
    • Butyl toluene
    • 1-tert-butyl-4-methyl-benzene
    • ptertButyltoluene
    • 4tertButyltoluene
    • 8Methylparacymene
    • p-tert.butyltoluene
    • Toluene, ptertbutyl
    • p-tert.-butyltoluene
    • BUTYLTOLUENES
    • 4-tert-butyl toluene
    • para-tert-butyltoluene
    • pMethyltertbutylbenzene
    • 4Methyltertbutylbenzene
    • 4-|tert|-Butyltoluene
    • 1Methyl4tertbutylbenzene
    • 1tertButyl4methylbenzene
    • 4tertButyl1methylbenzene
    • TOLUENE, BUTYL-
    • Benzene, 1-methyl-4-(1,1-dimethylethyl)-
    • tert-butyl-4-methylbenzene
    • 4-t-butyl-1-methylbenzene
    • 4-tert-Butyltoluene, 95%
    • CHEMBL1489547
    • NSC6589
    • p-tert-Butyltoluene (ACGIH:OSHA)
    • Benzene,1-dimethylethyl)-4-methyl-
    • Tox21_202329
    • Tox21_303201
    • Benzene, 1(1,1dimethylethyl)4methyl
    • AKOS000119946
    • FT63108
    • NCGC00091789-01
    • NCGC00091789-02
    • NCGC00256994-01
    • NCGC00259878-01
    • LS-13978
    • WLN: 1X1 & 1 & R D1
    • B0744
    • NS00006273
    • EN300-19523
    • 1-(1,1-DIMETHYLETHYL)-4-METHYLBENZENE
    • F87411
    • A845869
    • Q20972145
    • Z104474112
    • 27458-20-4(mixedisomers)98-51-1(p-tert-butyltoluene)
    • 1-Methyl-4-tert-butylbenzene;p-Methyl-tert-butylbenzene;p-tert-Butyl toluene;TBT

  • Applications

    4-tert-Butyltoluene (CAS 98-51-1) is primarily used as an organic synthesis intermediate across several industries. In fragrance and cosmetics, it may serve as a building block for aroma compounds. In polymers and plastics, it is evaluated as a precursor to specialty additives such as stabilizers and antioxidants, and can act as a processing aid in formulations. In coatings and inks, it is used as a non-polar solvent or blending solvent in formulations. In industrial manufacturing, it may function as a solvent or intermediate for other specialty chemicals, while in cleaning formulations it can serve as a hydrocarbon-based diluent depending on formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 175.99
    methanol 85.6
    isopropanol 133.05
    water 0.09
    ethyl acetate 398.69
    n-propanol 168.66
    acetone 267.32
    n-butanol 209.84
    acetonitrile 222.71
    DMF 217.95
    toluene 319.71
    isobutanol 122.1
    1,4-dioxane 772.88
    methyl acetate 270.99
    THF 1222.98
    2-butanone 325.41
    n-pentanol 148.63
    sec-butanol 157.25
    n-hexane 331.08
    ethylene glycol 11.78
    NMP 284.67
    cyclohexane 366.55
    DMSO 121.03
    n-butyl acetate 724.0
    n-octanol 201.25
    chloroform 630.59
    n-propyl acetate 240.41
    acetic acid 81.22
    dichloromethane 538.68
    cyclohexanone 486.39
    propylene glycol 31.83
    isopropyl acetate 274.27
    DMAc 247.0
    2-ethoxyethanol 128.11
    isopentanol 179.79
    n-heptane 588.6
    ethyl formate 170.03
    1,2-dichloroethane 344.55
    n-hexanol 536.4
    2-methoxyethanol 181.15
    isobutyl acetate 208.4
    tetrachloromethane 145.37
    n-pentyl acetate 232.12
    transcutol 599.12
    n-heptanol 195.29
    ethylbenzene 214.11
    MIBK 252.28
    2-propoxyethanol 432.75
    tert-butanol 219.93
    MTBE 429.71
    2-butoxyethanol 208.26
    propionic acid 96.52
    o-xylene 194.01
    formic acid 12.35
    diethyl ether 568.08
    m-xylene 234.44
    p-xylene 268.66
    chlorobenzene 297.48
    dimethyl carbonate 101.92
    n-octane 140.43
    formamide 29.28
    cyclopentanone 515.53
    2-pentanone 346.27
    anisole 306.25
    cyclopentyl methyl ether 587.93
    gamma-butyrolactone 432.86
    1-methoxy-2-propanol 182.17
    pyridine 440.52
    3-pentanone 292.42
    furfural 288.73
    n-dodecane 81.06
    diethylene glycol 123.91
    diisopropyl ether 249.27
    tert-amyl alcohol 207.2
    acetylacetone 289.8
    n-hexadecane 91.1
    acetophenone 219.25
    methyl propionate 244.13
    isopentyl acetate 541.38
    trichloroethylene 486.12
    n-nonanol 197.49
    cyclohexanol 212.58
    benzyl alcohol 125.26
    2-ethylhexanol 462.56
    isooctanol 155.29
    dipropyl ether 916.66
    1,2-dichlorobenzene 249.78
    ethyl lactate 80.27
    propylene carbonate 285.19
    n-methylformamide 78.84
    2-pentanol 168.18
    n-pentane 210.93
    1-propoxy-2-propanol 398.98
    1-methoxy-2-propyl acetate 445.19
    2-(2-methoxypropoxy) propanol 223.62
    mesitylene 171.75
    ε-caprolactone 377.49
    p-cymene 254.12
    epichlorohydrin 491.76
    1,1,1-trichloroethane 396.11
    2-aminoethanol 41.37
    morpholine-4-carbaldehyde 359.48
    sulfolane 316.19
    2,2,4-trimethylpentane 83.57
    2-methyltetrahydrofuran 820.96
    n-hexyl acetate 360.26
    isooctane 81.78
    2-(2-butoxyethoxy)ethanol 295.93
    sec-butyl acetate 204.14
    tert-butyl acetate 332.05
    decalin 152.14
    glycerin 32.99
    diglyme 532.12
    acrylic acid 60.77
    isopropyl myristate 209.03
    n-butyric acid 207.86
    acetyl acetate 213.4
    di(2-ethylhexyl) phthalate 135.81
    ethyl propionate 249.83
    nitromethane 151.88
    1,2-diethoxyethane 515.88
    benzonitrile 213.58
    trioctyl phosphate 114.51
    1-bromopropane 419.37
    gamma-valerolactone 476.69
    n-decanol 159.78
    triethyl phosphate 188.48
    4-methyl-2-pentanol 129.55
    propionitrile 215.0
    vinylene carbonate 219.7
    1,1,2-trichlorotrifluoroethane 162.11
    DMS 204.6
    cumene 157.57
    2-octanol 130.79
    2-hexanone 286.88
    octyl acetate 237.53
    limonene 391.6
    1,2-dimethoxyethane 414.54
    ethyl orthosilicate 205.23
    tributyl phosphate 138.62
    diacetone alcohol 220.99
    N,N-dimethylaniline 229.37
    acrylonitrile 159.63
    aniline 202.03
    1,3-propanediol 73.59
    bromobenzene 364.31
    dibromomethane 456.47
    1,1,2,2-tetrachloroethane 419.39
    2-methyl-cyclohexyl acetate 378.03
    tetrabutyl urea 178.3
    diisobutyl methanol 239.92
    2-phenylethanol 252.03
    styrene 232.05
    dioctyl adipate 225.62
    dimethyl sulfate 102.86
    ethyl butyrate 496.67
    methyl lactate 71.58
    butyl lactate 131.31
    diethyl carbonate 285.84
    propanediol butyl ether 124.72
    triethyl orthoformate 357.23
    p-tert-butyltoluene 263.43
    methyl 4-tert-butylbenzoate 241.69
    morpholine 720.09
    tert-butylamine 214.15
    n-dodecanol 138.57
    dimethoxymethane 309.24
    ethylene carbonate 207.23
    cyrene 173.15
    2-ethoxyethyl acetate 256.95
    2-ethylhexyl acetate 534.04
    1,2,4-trichlorobenzene 264.95
    4-methylpyridine 423.82
    dibutyl ether 497.99
    2,6-dimethyl-4-heptanol 239.92
    DEF 298.47
    dimethyl isosorbide 480.81
    tetrachloroethylene 243.77
    eugenol 172.68
    triacetin 234.36
    span 80 229.31
    1,4-butanediol 28.95
    1,1-dichloroethane 366.41
    2-methyl-1-pentanol 149.06
    methyl formate 71.9
    2-methyl-1-butanol 158.21
    n-decane 142.84
    butyronitrile 319.76
    3,7-dimethyl-1-octanol 216.01
    1-chlorooctane 269.54
    1-chlorotetradecane 126.76
    n-nonane 159.76
    undecane 102.09
    tert-butylcyclohexane 147.04
    cyclooctane 176.82
    cyclopentanol 190.52
    tetrahydropyran 962.52
    tert-amyl methyl ether 348.73
    2,5,8-trioxanonane 367.1
    1-hexene 483.39
    2-isopropoxyethanol 124.79
    2,2,2-trifluoroethanol 25.69
    methyl butyrate 274.77

    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