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Merck
CN

19640

tert-Butylbenzene

analytical standard

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:
41116107
NACRES:
NA.24
PubChem Substance ID:
329751926
EC Number:
202-632-4
Beilstein/REAXYS Number:
1421537
MDL number:
MFCD00008816

Key Documents

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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

grade

analytical standard

vapor density

3.16 (169 °C, vs air)

vapor pressure

4.79 mmHg ( 37.7 °C)

assay

≥99.5% (GC)

autoignition temp.

842 °F

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

refractive index

n20/D 1.493

bp

169 °C (lit.)

mp

−58 °C (lit.)

density

0.867 g/mL at 25 °C (lit.)

application(s)

environmental

format

neat

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Application

Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

hcodes

H226,H315

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
BCBT3407
BCBT3406

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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
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
A C Rinaldi et al.
European journal of biochemistry, 251(1-2), 91-97 (1998-03-10)
Copper amine oxidases utilize 2,4,5-trihydroxyphenylalanine quinone (topaquinone) as a cofactor in enzymatic catalysis. This cofactor is formed from a tyrosine residue through a self-catalytic mechanism with the participation of the copper ion at the active site. Although pathways have been
Stein Kolboe
The journal of physical chemistry. A, 115(14), 3106-3115 (2011-03-25)
A computational study of tert-butylbenzenium ions has been performed. Structures and energies of the various isomers and the transition states for their interconversions have been determined. The existence of a stable π-electron complex (called A1) between a tert-butyl cation and
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