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113166

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:
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)

Quality Level

200

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.)

functional group

phenyl

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

Signal Word

Warning

Hazard Statements

H226,H410

Hazard Classifications

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

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

118.6 °F - closed cup

Flash Point(C)

48.1 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

113166-VAR:
113166-BULK:
113166-25ML:
113166-500ML:
113166-100ML:

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Certificates of Analysis (COA)

Lot/Batch Number
BCCF7282
BCCC5640
BCCC0886
BCBV9840
BCBS8633V

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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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