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B90602

Sigma-Aldrich

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
Beilstein:
1421537
EC Number:
202-632-4
MDL number:
MFCD00008816
UNSPSC Code:
12352100
PubChem Substance ID:
24892119
NACRES:
NA.22

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.)

SMILES string

CC(C)(C)c1ccccc1

InChI

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

InChI key

YTZKOQUCBOVLHL-UHFFFAOYSA-N

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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.

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).

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Statements

H226,H315

Hazard Classifications

Flam. Liq. 3 - Skin Irrit. 2

Storage Class Code

3 - Flammable liquids

WGK

WGK 1

Flash Point(F)

116.6 °F - closed cup

Flash Point(C)

47 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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)
De-tert-butylation of substituted arenes
Saleh et al.
Tetrahedron, 54, 14157-14177 (1998)
C B Castells et al.
Analytical chemistry, 71(15), 3013-3021 (1999-08-18)
In this work we explore the use of microparticulate porous zirconia coated with cellulose tris(3,5-dimethylphenyl-carbamate) (CDMPC) as a support for separation of chiral compounds by HPLC. The surface of zirconia, previously sintered but not rehydroxylated, provides a stable surface for
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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