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Merck
CN

47322

Butylbenzene

analytical standard

Synonym(s):

1-Phenylbutane

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About This Item

Linear Formula:
C6H5(CH2)3CH3
CAS Number:
104-51-8
Molecular Weight:
134.22
EC Number:
203-209-7
UNSPSC Code:
41116107
PubChem Substance ID:
24870886
Beilstein/REAXYS Number:
1903395
MDL number:
MFCD00009463

Key Documents

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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

SMILES string

CCCCc1ccccc1

grade

analytical standard

vapor density

>1 (vs air)

vapor pressure

1.03 mmHg ( 23 °C)

autoignition temp.

774 °F

expl. lim.

5.8 %

packaging

ampule of 1000 mg

technique(s)

HPLC: suitable, gas chromatography (GC): suitable

refractive index

n20/D 1.489 (lit.)

bp

183 °C (lit.)

mp

−88 °C (lit.)

density

0.86 g/mL at 25 °C (lit.)

application(s)

environmental

format

neat

storage temp.

room temp

Quality Level

100

Gene Information

human ... CYP1A2(1544)

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Application

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

Hazard Classifications

Flam. Liq. 3

pictograms

Flame
GHS02

signalword

Warning

hcodes

H226

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

138.2 °F - closed cup

flash_point_c

59.0 °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
LC18039V
LC06790V
LB88649V
LB83761V
LB82067V

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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(•+)
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)
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
Michelle Camenzuli et al.
Journal of separation science, 35(3), 410-415 (2012-01-10)
Active flow management in the form of curtain flow sample introduction and segmented outlet flow control has been shown to enable sample to elute through a chromatography column under the principles of the "infinite diameter column". Such an elution process
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