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Merck
CN

19610

Butylbenzene

purum, ≥98.0% (GC)

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:
12352100
PubChem Substance ID:
24851735
Beilstein/REAXYS Number:
1903395
MDL number:
MFCD00009463

Key Documents

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vapor density

>1 (vs air)

vapor pressure

1.03 mmHg ( 23 °C)

grade

purum

assay

≥98.0% (GC)

autoignition temp.

774 °F

expl. lim.

5.8 %

refractive index

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

bp

183 °C (lit.)

mp

−88 °C (lit.)

solubility

alcohol: miscible, benzene: miscible, diethyl ether: miscible, water: insoluble

density

0.86 g/mL at 25 °C (lit.)

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

Gene Information

human ... CYP1A2(1544)

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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

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Reactions of n-Butylbenzene in Thermal Hydrocracking.
Slotboom Hw, et al.
Erdoel, Erdgas, Kohle, 27(8), 410-412 (1974)
Consecutive reactions in the thermal high pressure hydrogenolysis of tetralin and indan: Part II.
Penninger JML and Slotboom HW.
Rec. Trav. Chim., 92(10), 1089-1094 (1973)
Kinetics of n-butylbenzene dehydrocyclization over chromia-alumina
Laatikainen M, et al.
Industrial & Engineering Chemistry Research, 35(7), 2103-2109 (1996)
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
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