tert-Butylbenzene

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    98-06-6

    Molecular formula
    C10H14

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Woody 57.06%
    Spicy 49.2%
    Herbal 43.98%
    Green 38.05%
    Fresh 36.19%
    Terpenic 35.26%
    Dry 34.89%
    Citrus 33.83%
    Camphoreous 33.77%
    Earthy 31.64%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -57.8 °C

    Boiling point

    • 169.1 °C

    Flash point est.
    49.27 ˚C

    Flash point expt.

    • 140 °F (60 °C) OPEN CUP

    Solubility expt.

    • Miscible with alc, ether, benzene
    • Insoluble in water; very soluble in ethanol and ethyl ether; miscible in acetone
    • Soluble in alcohol.
    • In water, 29.5 mg/l @ 25 °C.

  • Synonyms

    • tert-Butylbenzene
    • 98-06-6
    • T-BUTYLBENZENE
    • 2-Methyl-2-phenylpropane
    • Benzene, (1,1-dimethylethyl)-
    • Pseudobutylbenzene
    • Phenyltrimethylmethane
    • Trimethylphenylmethane
    • Benzene, tert-butyl-
    • Dimethylethylbenzene
    • 1,1-Dimethylethylbenzene
    • tertiary-Butylbenzene
    • (1,1-dimethylethyl)benzene
    • Butylbenzene, tert-
    • NSC 6557
    • HSDB 5315
    • t-butyl benzene
    • UNII-M1R2NME7S2
    • EINECS 202-632-4
    • M1R2NME7S2
    • DTXSID3047138
    • AI3-00118
    • NSC-6557
    • MFCD00008816
    • DTXCID1027138
    • (tert-butyl)benzene
    • Dimethylethylbenzene (VAN)
    • tert-butyl benzene
    • tert.butylbenzene
    • 4-t-butylbenzene
    • tert-butyl-benzene
    • t-BuPh
    • Benzene, t-butyl-
    • tert-Butylbenzene, 99%
    • 1,1-Dimethylethyl-benzene
    • TERTIARY BUTYLBENZENE
    • T-BUTYLBENZENE [HSDB]
    • TERT-BUTYLBENZENE [MI]
    • CHEMBL1797277
    • NSC6557
    • STR09192
    • Tox21_300540
    • STL264211
    • tert-Butylbenzene, analytical standard
    • AKOS000120008
    • WLN: 1X1 & 1 & R
    • CAS-98-06-6
    • NCGC00248088-01
    • NCGC00254436-01
    • DB-057706
    • B0715
    • NS00020550
    • S0661
    • EN300-20500
    • A845799
    • Q20950424
    • F1908-0117
    • Z104478422
    • InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H
    • 202-632-4
    • I7E

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 219.73
    methanol 144.6
    isopropanol 234.02
    water 0.18
    ethyl acetate 600.32
    n-propanol 267.13
    acetone 538.08
    n-butanol 332.23
    acetonitrile 353.39
    DMF 519.84
    toluene 511.96
    isobutanol 250.48
    1,4-dioxane 883.84
    methyl acetate 491.2
    THF 1607.83
    2-butanone 603.44
    n-pentanol 256.49
    sec-butanol 306.77
    n-hexane 853.59
    ethylene glycol 29.26
    NMP 691.62
    cyclohexane 631.57
    DMSO 284.22
    n-butyl acetate 984.85
    n-octanol 413.58
    chloroform 1011.1
    n-propyl acetate 412.68
    acetic acid 121.59
    dichloromethane 751.39
    cyclohexanone 991.8
    propylene glycol 65.97
    isopropyl acetate 481.89
    DMAc 529.49
    2-ethoxyethanol 229.44
    isopentanol 349.19
    n-heptane 867.23
    ethyl formate 239.67
    1,2-dichloroethane 611.32
    n-hexanol 933.77
    2-methoxyethanol 275.47
    isobutyl acetate 393.58
    tetrachloromethane 307.7
    n-pentyl acetate 409.52
    transcutol 762.28
    n-heptanol 382.86
    ethylbenzene 393.86
    MIBK 545.15
    2-propoxyethanol 765.55
    tert-butanol 437.14
    MTBE 888.34
    2-butoxyethanol 369.22
    propionic acid 193.16
    o-xylene 387.62
    formic acid 20.71
    diethyl ether 856.3
    m-xylene 442.51
    p-xylene 431.43
    chlorobenzene 466.65
    dimethyl carbonate 231.54
    n-octane 285.23
    formamide 36.49
    cyclopentanone 1099.29
    2-pentanone 636.2
    anisole 541.87
    cyclopentyl methyl ether 1124.76
    gamma-butyrolactone 849.9
    1-methoxy-2-propanol 355.76
    pyridine 500.43
    3-pentanone 603.71
    furfural 489.94
    n-dodecane 165.24
    diethylene glycol 258.79
    diisopropyl ether 564.85
    tert-amyl alcohol 425.06
    acetylacetone 533.58
    n-hexadecane 187.82
    acetophenone 374.96
    methyl propionate 501.73
    isopentyl acetate 880.87
    trichloroethylene 868.11
    n-nonanol 368.3
    cyclohexanol 458.73
    benzyl alcohol 208.88
    2-ethylhexanol 812.25
    isooctanol 331.46
    dipropyl ether 1399.99
    1,2-dichlorobenzene 441.16
    ethyl lactate 179.66
    propylene carbonate 538.25
    n-methylformamide 155.97
    2-pentanol 361.99
    n-pentane 442.36
    1-propoxy-2-propanol 760.69
    1-methoxy-2-propyl acetate 692.11
    2-(2-methoxypropoxy) propanol 381.82
    mesitylene 356.89
    ε-caprolactone 730.3
    p-cymene 393.58
    epichlorohydrin 827.83
    1,1,1-trichloroethane 863.97
    2-aminoethanol 75.83
    morpholine-4-carbaldehyde 600.59
    sulfolane 924.97
    2,2,4-trimethylpentane 220.4
    2-methyltetrahydrofuran 1222.05
    n-hexyl acetate 664.77
    isooctane 221.43
    2-(2-butoxyethoxy)ethanol 479.91
    sec-butyl acetate 372.52
    tert-butyl acetate 628.18
    decalin 358.99
    glycerin 77.34
    diglyme 714.96
    acrylic acid 132.35
    isopropyl myristate 386.76
    n-butyric acid 345.26
    acetyl acetate 324.72
    di(2-ethylhexyl) phthalate 217.25
    ethyl propionate 457.12
    nitromethane 261.03
    1,2-diethoxyethane 736.29
    benzonitrile 310.76
    trioctyl phosphate 212.8
    1-bromopropane 714.98
    gamma-valerolactone 856.32
    n-decanol 310.63
    triethyl phosphate 299.01
    4-methyl-2-pentanol 310.07
    propionitrile 443.02
    vinylene carbonate 391.53
    1,1,2-trichlorotrifluoroethane 345.47
    DMS 396.51
    cumene 330.31
    2-octanol 289.64
    2-hexanone 527.38
    octyl acetate 424.34
    limonene 651.33
    1,2-dimethoxyethane 609.37
    ethyl orthosilicate 315.83
    tributyl phosphate 263.09
    diacetone alcohol 467.74
    N,N-dimethylaniline 416.33
    acrylonitrile 360.15
    aniline 317.48
    1,3-propanediol 116.67
    bromobenzene 588.39
    dibromomethane 673.87
    1,1,2,2-tetrachloroethane 832.26
    2-methyl-cyclohexyl acetate 577.76
    tetrabutyl urea 327.92
    diisobutyl methanol 448.23
    2-phenylethanol 420.91
    styrene 395.08
    dioctyl adipate 364.24
    dimethyl sulfate 310.0
    ethyl butyrate 688.72
    methyl lactate 182.12
    butyl lactate 263.3
    diethyl carbonate 396.12
    propanediol butyl ether 259.6
    triethyl orthoformate 493.7
    p-tert-butyltoluene 409.71
    methyl 4-tert-butylbenzoate 425.75
    morpholine 790.87
    tert-butylamine 407.89
    n-dodecanol 264.74
    dimethoxymethane 497.34
    ethylene carbonate 370.6
    cyrene 312.46
    2-ethoxyethyl acetate 390.85
    2-ethylhexyl acetate 813.83
    1,2,4-trichlorobenzene 455.49
    4-methylpyridine 595.09
    dibutyl ether 850.08
    2,6-dimethyl-4-heptanol 448.23
    DEF 592.35
    dimethyl isosorbide 688.62
    tetrachloroethylene 496.91
    eugenol 320.99
    triacetin 399.31
    span 80 382.82
    1,4-butanediol 64.27
    1,1-dichloroethane 710.22
    2-methyl-1-pentanol 285.66
    methyl formate 149.22
    2-methyl-1-butanol 332.26
    n-decane 283.68
    butyronitrile 501.51
    3,7-dimethyl-1-octanol 463.68
    1-chlorooctane 570.1
    1-chlorotetradecane 260.35
    n-nonane 332.81
    undecane 208.99
    tert-butylcyclohexane 364.28
    cyclooctane 378.81
    cyclopentanol 410.17
    tetrahydropyran 1195.03
    tert-amyl methyl ether 768.27
    2,5,8-trioxanonane 532.1
    1-hexene 981.85
    2-isopropoxyethanol 261.7
    2,2,2-trifluoroethanol 55.13
    methyl butyrate 517.87

    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
Angelica root (France) 1 8015-64-3 Angelica archangelica L., fam. Apiaceae (Umbelliferae) 0.01%