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Sigma-Aldrich

Isobutylbenzene

99%

Synonym(s):

2-Methyl-1-phenylpropane

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About This Item

Linear Formula:
C6H5CH2CH(CH3)2
CAS Number:
538-93-2
Molecular Weight:
134.22
Beilstein/REAXYS Number:
1852218
EC Number:
208-706-2
MDL number:
MFCD00008936
UNSPSC Code:
12352100
PubChem Substance ID:
24847136
NACRES:
NA.22

vapor pressure

4.2 mmHg ( 37.7 °C)

assay

99%

autoignition temp.

802 °F

refractive index

n20/D 1.486 (lit.)

bp

170 °C/736 mmHg (lit.)

mp

−51 °C (lit.)

density

0.853 g/mL at 25 °C (lit.)

SMILES string

CC(C)Cc1ccccc1

InChI

1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChI key

KXUHSQYYJYAXGZ-UHFFFAOYSA-N

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General description

Isobutylbenzene is synthesized by the isopropylation at the side chain over Na, K and Cs exchanged zeolites.

Application

Isobutylbenzene is used as an internal standard in the study of increased pigmentation and floral scent levels in Pap1-transgenic petunia.

Packaging

Packaged in glass bottles

pictograms

FlameEnvironment
GHS02,GHS09

signalword

Warning

hcodes

H226,H410

Hazard Classifications

Aquatic Acute 1 - Aquatic Chronic 1 - Flam. Liq. 3

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

118.6 °F - closed cup

flash_point_c

48.1 °C - closed cup

ppe

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

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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Nanzhe Jiang et al.
Journal of nanoscience and nanotechnology, 10(1), 227-232 (2010-04-01)
Side chain alkylation of toluene with methanol was studied over mesoporous zeolite supported MgO catalysts. MgO were supported onto the carbon templated mesoporous silicalite-1 by direct synthesis route under microwave conditions. This direct synthesis route yields the majority of MgO
Michal Moyal Ben Zvi et al.
Plant biotechnology journal, 6(4), 403-415 (2008-03-19)
The phenylpropanoid pathway gives rise to metabolites that determine floral colour and fragrance. These metabolites are one of the main means used by plants to attract pollinators, thereby ensuring plant survival. A lack of knowledge about factors regulating scent production
Alan P Graves et al.
Journal of medicinal chemistry, 48(11), 3714-3728 (2005-05-27)
Molecular docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting
Brian D Fitz et al.
Journal of chromatography. A, 1392, 82-90 (2015-03-31)
Low thermal mass gas chromatography (LTM-GC) was evaluated for rapid, high peak capacity separations with three injection methods: liquid, headspace solid phase micro-extraction (HS-SPME), and direct vapor. An Agilent LTM equipped with a short microbore capillary column was operated at

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