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Merck
CN

19600

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
UNSPSC Code:
41116107
NACRES:
NA.24
PubChem Substance ID:
329751922
EC Number:
203-209-7
Beilstein/REAXYS Number:
1903395
MDL number:
MFCD00009463

Key Documents

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Product Name

Butylbenzene, analytical standard

InChI key

OCKPCBLVNKHBMX-UHFFFAOYSA-N

InChI

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

SMILES string

CCCCc1ccccc1

grade

analytical standard

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

Quality Level

100

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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.

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.

pictograms

Flame
GHS02

signalword

Warning

hcodes

H226

Hazard Classifications

Flam. Liq. 3

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
BCCN1851
BCCK1422
BCCF3122
BCCD0191
BCBW1717

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Technology and Engineering
Groundwater Chemicals Desk Reference, 177-178 (2010)
Technology and Engineering
Montgomery, John H.
Groundwater Chemicals Desk Reference, 14-Dec, 177-178 (2010)
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.
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
J E McCray et al.
Journal of contaminant hydrology, 48(1-2), 45-68 (2001-04-09)
Remediation of nonaqueous phase liquids (NAPLs) by conventional pump-and-treat methods (i.e., water flushing) is generally considered to be ineffective due to low water solubilities of NAPLs and to mass-transfer constraints. Chemical flushing techniques, such as surfactant flushing, can greatly improve
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