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Butylbenzene

analytical standard

Synonym(s):

1-Phenylbutane

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About This Item

Linear Formula:
C6H5(CH2)3CH3
CAS Number:
Molecular Weight:
134.22
Beilstein:
1903395
EC Number:
MDL number:
UNSPSC Code:
41116107
PubChem Substance ID:
NACRES:
NA.24

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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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

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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)
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
Hiroyuki Izumi et al.
The Journal of toxicological sciences, 30 Spec No., 21-38 (2006-04-28)
N-butylbenzene (n-BB), which is suspected of having endocrine disrupting effects, was administered orally by gavage at dose levels of 0, 30, 100, and 300 mg/kg/day to groups of Crj: CD (SD) IGS rats (24 males and 24 females per group)
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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