Isobutylbenzene

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  • Identifiers

    CAS number
    538-93-2

    Molecular formula
    C10H14

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 52.93%
    Herbal 48.07%
    Woody 47.62%
    Spicy 47.45%
    Fresh 38.22%
    Citrus 34.77%
    Earthy 31.23%
    Sweet 29.56%
    Terpenic 29.09%
    Metallic 28.97%

     

    Flavor
    Fresh 29.62%
    Spice 28.64%
    Green 28.61%
    Citrus 25.04%
    Gasoline 24.85%
    Floral 21.01%
    Oily 20.48%
    Solvent 20.47%
    Guaiacol 19.77%
    Tar 19.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.2 (weak base)

    Molecular weight
    134.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    168°C

    Flash point

    • 52.04 ˚C est.

  • Synonyms

    • ISOBUTYLBENZENE
    • 538-93-2
    • (2-Methylpropyl)benzene
    • Benzene, (2-methylpropyl)-
    • 2-methylpropylbenzene
    • 2-Methyl-1-phenylpropane
    • Benzene, isobutyl-
    • iso-butylbenzene
    • 1-Phenyl-2-methylpropane
    • 1-Phenylisobutane
    • 2-Phenyl-2-methylpropane
    • Isobutyl-Benzene
    • EINECS 208-706-2
    • FI94T26KGB
    • NSC 24848
    • BRN 1852218
    • DTXSID6027181
    • CHEBI:43261
    • NSC-24848
    • ISOBUTYLBENZENE [MI]
    • CHEMBL195882
    • DTXCID707181
    • 4-05-00-01042 (Beilstein Handbook Reference)
    • 28729-54-6
    • 1-isobutylbenzene
    • CAS-538-93-2
    • UNII-FI94T26KGB
    • i-Butylbenzene
    • isobutyl benzene
    • 1Phenylisobutane
    • Benzene, isobutyl
    • 2Methylpropylbenzene
    • MFCD00008936
    • 1Phenyl2methylpropane
    • 2Methyl1phenylpropane
    • 2Phenyl2methylpropane
    • (2Methylpropyl)benzene
    • Isobutylbenzene, 99%
    • 2-methyl-propyl-benzene
    • Benzene, (2methylpropyl)
    • (2-methyl-1-propyl)benzene
    • I4B
    • WLN: 1Y1&1R
    • BENZENE (2-METHYLPROPYL)
    • 184l
    • Isobutylbenzene, analytical standard
    • NSC24848
    • Tox21_201991
    • Tox21_303054
    • BDBM50167954
    • AKOS000120611
    • NCGC00249144-01
    • NCGC00257100-01
    • NCGC00259540-01
    • LS-13809
    • DB-052420
    • I0097
    • NS00021200
    • EN300-21025
    • Q16912105
    • Z104486386
    • 208-706-2

  • Applications

    Isobutylbenzene (CAS 538-93-2) is primarily used as a chemical intermediate and processing solvent in the chemical industry, supplying the building blocks for alkylated aromatic compounds and other specialty chemicals used in polymers and coatings. It may also serve as a fragrance intermediate in perfumery and as a processing solvent in inks and adhesives, subject to formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 739.2
    methanol 311.2
    isopropanol 750.35
    water 0.04
    ethyl acetate 1092.65
    n-propanol 713.09
    acetone 1462.01
    n-butanol 921.63
    acetonitrile 828.35
    DMF 860.94
    toluene 903.51
    isobutanol 629.1
    1,4-dioxane 1858.32
    methyl acetate 799.78
    THF 3209.32
    2-butanone 1194.57
    n-pentanol 584.63
    sec-butanol 680.08
    n-hexane 1282.62
    ethylene glycol 60.22
    NMP 806.15
    cyclohexane 1442.32
    DMSO 893.47
    n-butyl acetate 2567.48
    n-octanol 626.82
    chloroform 2070.84
    n-propyl acetate 725.15
    acetic acid 352.47
    dichloromethane 1983.4
    cyclohexanone 1922.09
    propylene glycol 146.66
    isopropyl acetate 680.38
    DMAc 551.31
    2-ethoxyethanol 383.61
    isopentanol 797.68
    n-heptane 2247.71
    ethyl formate 571.18
    1,2-dichloroethane 1469.03
    n-hexanol 2354.39
    2-methoxyethanol 592.17
    isobutyl acetate 541.23
    tetrachloromethane 487.18
    n-pentyl acetate 627.58
    transcutol 1364.17
    n-heptanol 656.53
    ethylbenzene 511.26
    MIBK 782.46
    2-propoxyethanol 1421.83
    tert-butanol 973.34
    MTBE 1264.86
    2-butoxyethanol 557.85
    propionic acid 383.09
    o-xylene 488.02
    formic acid 29.61
    diethyl ether 1627.31
    m-xylene 631.79
    p-xylene 558.4
    chlorobenzene 829.74
    dimethyl carbonate 242.19
    n-octane 447.12
    formamide 59.21
    cyclopentanone 1973.97
    2-pentanone 1323.32
    anisole 641.2
    cyclopentyl methyl ether 1675.92
    gamma-butyrolactone 1450.08
    1-methoxy-2-propanol 610.5
    pyridine 1164.53
    3-pentanone 939.74
    furfural 787.13
    n-dodecane 243.63
    diethylene glycol 421.0
    diisopropyl ether 667.13
    tert-amyl alcohol 725.93
    acetylacetone 876.66
    n-hexadecane 276.18
    acetophenone 430.81
    methyl propionate 719.51
    isopentyl acetate 1782.77
    trichloroethylene 1862.12
    n-nonanol 519.03
    cyclohexanol 1037.94
    benzyl alcohol 309.74
    2-ethylhexanol 1727.63
    isooctanol 464.24
    dipropyl ether 2990.04
    1,2-dichlorobenzene 621.38
    ethyl lactate 217.41
    propylene carbonate 903.78
    n-methylformamide 297.93
    2-pentanol 743.78
    n-pentane 877.58
    1-propoxy-2-propanol 1471.26
    1-methoxy-2-propyl acetate 1162.54
    2-(2-methoxypropoxy) propanol 470.12
    mesitylene 436.61
    ε-caprolactone 1251.01
    p-cymene 666.58
    epichlorohydrin 1563.99
    1,1,1-trichloroethane 1440.36
    2-aminoethanol 159.6
    morpholine-4-carbaldehyde 842.8
    sulfolane 1473.54
    2,2,4-trimethylpentane 258.65
    2-methyltetrahydrofuran 2369.85
    n-hexyl acetate 929.39
    isooctane 280.12
    2-(2-butoxyethoxy)ethanol 622.38
    sec-butyl acetate 484.69
    tert-butyl acetate 754.54
    decalin 458.64
    glycerin 128.21
    diglyme 1180.71
    acrylic acid 232.93
    isopropyl myristate 475.43
    n-butyric acid 832.22
    acetyl acetate 490.28
    di(2-ethylhexyl) phthalate 279.11
    ethyl propionate 630.6
    nitromethane 541.58
    1,2-diethoxyethane 1312.65
    benzonitrile 569.33
    trioctyl phosphate 276.26
    1-bromopropane 1665.4
    gamma-valerolactone 1408.43
    n-decanol 418.69
    triethyl phosphate 360.85
    4-methyl-2-pentanol 442.02
    propionitrile 851.16
    vinylene carbonate 604.11
    1,1,2-trichlorotrifluoroethane 567.9
    DMS 457.2
    cumene 339.72
    2-octanol 409.86
    2-hexanone 970.63
    octyl acetate 546.44
    limonene 1300.73
    1,2-dimethoxyethane 1122.87
    ethyl orthosilicate 374.64
    tributyl phosphate 327.69
    diacetone alcohol 628.71
    N,N-dimethylaniline 423.7
    acrylonitrile 624.56
    aniline 554.91
    1,3-propanediol 289.93
    bromobenzene 1037.3
    dibromomethane 1834.87
    1,1,2,2-tetrachloroethane 1536.37
    2-methyl-cyclohexyl acetate 783.48
    tetrabutyl urea 428.75
    diisobutyl methanol 787.79
    2-phenylethanol 617.89
    styrene 588.4
    dioctyl adipate 533.62
    dimethyl sulfate 278.79
    ethyl butyrate 1346.58
    methyl lactate 215.81
    butyl lactate 358.3
    diethyl carbonate 632.58
    propanediol butyl ether 404.37
    triethyl orthoformate 746.2
    p-tert-butyltoluene 640.49
    methyl 4-tert-butylbenzoate 435.87
    morpholine 1797.52
    tert-butylamine 832.76
    n-dodecanol 357.63
    dimethoxymethane 903.95
    ethylene carbonate 632.31
    cyrene 332.83
    2-ethoxyethyl acetate 585.96
    2-ethylhexyl acetate 1541.65
    1,2,4-trichlorobenzene 610.92
    4-methylpyridine 1201.05
    dibutyl ether 1356.48
    2,6-dimethyl-4-heptanol 787.79
    DEF 908.46
    dimethyl isosorbide 917.47
    tetrachloroethylene 895.65
    eugenol 345.8
    triacetin 480.14
    span 80 526.79
    1,4-butanediol 124.81
    1,1-dichloroethane 1587.8
    2-methyl-1-pentanol 508.86
    methyl formate 296.91
    2-methyl-1-butanol 669.65
    n-decane 405.58
    butyronitrile 1195.86
    3,7-dimethyl-1-octanol 642.63
    1-chlorooctane 802.41
    1-chlorotetradecane 355.39
    n-nonane 512.21
    undecane 301.93
    tert-butylcyclohexane 425.91
    cyclooctane 653.05
    cyclopentanol 915.04
    tetrahydropyran 2791.64
    tert-amyl methyl ether 860.54
    2,5,8-trioxanonane 758.05
    1-hexene 1791.69
    2-isopropoxyethanol 355.31
    2,2,2-trifluoroethanol 73.54
    methyl butyrate 860.67

    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) 0.48%