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Merck
CN

58498

Isobutylbenzene

analytical standard

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
UNSPSC Code:
41116107
NACRES:
NA.24
PubChem Substance ID:
329758418
EC Number:
208-706-2
Beilstein/REAXYS Number:
1852218
MDL number:
MFCD00008936

Key Documents

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grade

analytical standard

Quality Level

100

vapor pressure

4.2 mmHg ( 37.7 °C)

assay

≥99.5% (GC)

autoignition temp.

802 °F

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

refractive index

n20/D 1.486

bp

170 °C/736 mmHg (lit.)

mp

−51 °C (lit.)

density

0.853 g/mL at 25 °C (lit.)

application(s)

environmental

format

neat

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

Application

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

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

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

Regulatory Information

危险化学品

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Certificates of Analysis (COA)

Lot/Batch Number
BCBW7284
BCBQ7472V

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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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