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Merck
CN

B90602

tert-Butylbenzene

99%

Synonym(s):

2-Methyl-2-phenylpropane

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About This Item

Linear Formula:
C6H5C(CH3)3
CAS Number:
98-06-6
Molecular Weight:
134.22
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24892119
EC Number:
202-632-4
Beilstein/REAXYS Number:
1421537
MDL number:
MFCD00008816

Key Documents

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Product Name

tert-Butylbenzene, 99%

InChI key

YTZKOQUCBOVLHL-UHFFFAOYSA-N

InChI

1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

SMILES string

CC(C)(C)c1ccccc1

vapor density

3.16 (169 °C, vs air)

vapor pressure

4.79 mmHg ( 37.7 °C)

assay

99%

form

liquid

autoignition temp.

842 °F

refractive index

n20/D 1.492 (lit.)

bp

169 °C (lit.)

mp

−58 °C (lit.)

density

0.867 g/mL at 25 °C (lit.)

Quality Level

200

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Related Categories

Application

  • Gas separation applications: tert-Butylbenzene is utilized in the synthesis of aromatic polyimide membranes with covalent crosslinking, enhancing their performance in gas separation processes, which is vital for industrial applications and environmental management (Lozano et al., 2022).
  • Enhancement of Raman scattering: The compound serves as a substrate for metal nanoparticles in nanogap-enhanced Raman scattering studies, which is crucial for analytical chemistry, providing sensitive detection methods for various chemicals (Chen et al., 2021).
  • Hyperpolarized (13)C probes: It is also pivotal in the rational design of hyperpolarized (13)C probes, enabling significant advancements in magnetic resonance imaging (MRI) techniques, which improve diagnostic imaging capabilities (Sando et al., 2018).

General description

Tert-Butylbenzene, also known as 2-methyl-2-phenylpropane, is an aromatic hydrocarbon that serves as an organic building block in the synthesis of various tert-butyl derivatives. Due to its non-polar nature, it is an effective solvent in industrial processes, particularly in the formulation of coatings and adhesives.

hcodes

H226,H315

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

Hazard Classifications

Flam. Liq. 3 - Skin Irrit. 2

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

116.6 °F - closed cup

flash_point_c

47 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
SDBB5172
STBK9827
STBJ8220
STBJ1937
STBG6539

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De-tert-butylation of substituted arenes
Saleh et al.
Tetrahedron, 54, 14157-14177 (1998)
The Orientation of Isopropyl and tert-Butyl Groups in Benzene Dialkylation
Hennion et al.
The Journal of Organic Chemistry, 17, 1102-1106 (1952)
Liquid density measurements of cumene, tert-butylbenzene, and hexadecane over wide ranges of temperature and pressure
Khasanshin et al.
Fluid Phase Equilibria, 463, 121-127 (2018)
Salvatore Fanali et al.
Journal of separation science, 29(10), 1423-1431 (2006-08-10)
Several racemic acidic compounds of pharmaceutical and environmental interest have been separated into their enantiomers by nano-liquid chromatography (nano-LC) employing a tert-butylbenzoylated tartardiamide chiral stationary phase (CHI-TBB). CHI-TBB was packed into a fused silica capillary of 100 microm id and
Clément Bonnot et al.
Journal of the American Chemical Society, 126(37), 11412-11413 (2004-09-16)
Compound 1, a cryptand-derived macropentacycle, is a flexible molecule that encompasses many conformations (symmetrical, unsymmetrical, and chiral ones) depending on the observation temperature (VT 1H NMR). Selective monoprotonation of this molecule leads to a totally unsymmetrical, rigidly chiral species in
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