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19600

Supelco

Butylbenzene

analytical standard

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Synonym(s):
1-Phenylbutane
Linear Formula:
C6H5(CH2)3CH3
CAS Number:
Molecular Weight:
134.22
Beilstein:
1903395
EC Number:
MDL number:
PubChem Substance ID:

grade

analytical standard

Quality Level

vapor density

>1 (vs air)

vapor pressure

1.03 mmHg ( 23 °C)

Assay

≥99.8% (GC)

autoignition temp.

774 °F

shelf life

limited shelf life, expiry date on the label

expl. lim.

5.8 %

technique(s)

HPLC: suitable
gas chromatography (GC): suitable

refractive index

n20/D 1.489 (lit.)
n20/D 1.490

bp

183 °C (lit.)

mp

−88 °C (lit.)

density

0.86 g/mL at 25 °C (lit.)

application(s)

environmental

format

neat

SMILES string

CCCCc1ccccc1

InChI

1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

InChI key

OCKPCBLVNKHBMX-UHFFFAOYSA-N

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1 of 4

This Item
8.20239B9020382118
Butylbenzene analytical standard

Supelco

19600

Butylbenzene

Butylbenzene for synthesis

Sigma-Aldrich

8.20239

Butylbenzene

Butylbenzene ≥99%

Sigma-Aldrich

B90203

Butylbenzene

Propylbenzene analytical standard

Supelco

82118

Propylbenzene

assay

≥99.8% (GC)

assay

≥98.0% (GC)

assay

≥99%

assay

≥99.0% (GC)

shelf life

limited shelf life, expiry date on the label

shelf life

-

shelf life

-

shelf life

limited shelf life, expiry date on the label

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

technique(s)

-

technique(s)

-

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

application(s)

environmental

application(s)

-

application(s)

-

application(s)

environmental

format

neat

format

-

format

-

format

neat

General description

Butylbenzene is a colourless organic solvent. It is used in pesticide manufacturing, plasticizer and also as solvent for coating. It is sometimes used as surface active agent, polymer linking agent and in organic synthesis.

Application

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

Pictograms

Flame

Signal Word

Warning

Hazard Statements

Precautionary Statements

Hazard Classifications

Flam. Liq. 3

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

138.2 °F - closed cup

Flash Point(C)

59.0 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Technology and Engineering
Montgomery, John H.
Groundwater Chemicals Desk Reference, 14-Dec, 177-178 (2010)
Technology and Engineering
Groundwater Chemicals Desk Reference, 177-178 (2010)
Anne Dreiem et al.
Neurotoxicology, 26(3), 321-330 (2005-06-07)
Previously, increased formation of reactive oxygen species (ROS) has been demonstrated in cultured rat cerebellar granule cells (CGCs) exposed to t-butylcyclohexane, n-decane, and n-butylbenzene (Dreiem et al. Relationship between lipophilicity of C6-10 hydrocarbon solvents and their ROS-inducing potency in rat
Stéphanie Halbert et al.
Journal of computational chemistry, 32(8), 1550-1560 (2011-02-18)
Conformational landscape of neutral and ionized n-butylbenzene has been examined. Geometries have been optimized at the B3LYP/6-31G(d), B3LYP/6-31+G(d,p), B3LYP-D/6-31+G(d,p), B2PLYP/6-31+G(d,p), B2PLYP-D/6-31+G(d,p), B97-D/6-31+G(d,p), and M06-2X/6-31+G(d,p) levels. This study is complemented by energy computations using 6-311++G(3df,2p) basis set and CBS-QB3 and G3MP2B3
Stéphanie Halbert et al.
The journal of physical chemistry. A, 116(4), 1307-1315 (2012-01-11)
Fragmentation mechanisms of ionized butylbenzene to give m/z 91 and m/z 92 fragment ions have been examined at the G3B3 and G3MP2B3 levels of theory. It is shown that the energetically favored pathways lead to tropylium, Tr(+), and methylene-2,4-cyclohexadiene, MCD(•+)

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