Merck
CN

19600

Supelco

丁基苯

analytical standard

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别名:
1-苯基丁烷
线性分子式:
C6H5(CH2)3CH3
CAS号:
分子量:
134.22
Beilstein:
1903395
EC 号:
MDL编号:
PubChem化学物质编号:

等级

analytical standard

质量水平

蒸汽密度

>1 (vs air)

蒸汽压

1.03 mmHg ( 23 °C)

检测方案

≥99.8% (GC)

自燃温度

774 °F

保质期

limited shelf life, expiry date on the label

expl. lim.

5.8 %

技术

HPLC: suitable
gas chromatography (GC): suitable

折射率

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

bp

183 °C (lit.)

mp

−88 °C (lit.)

密度

0.86 g/mL at 25 °C (lit.)

应用

environmental

格式

neat

SMILES字符串

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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一般描述

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.

应用

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

象形图

Flame

警示用语:

Warning

危险声明

预防措施声明

危险分类

Flam. Liq. 3

储存分类代码

3 - Flammable liquids

WGK

WGK 3

闪点(°F)

138.2 °F - closed cup

闪点(°C)

59.0 °C - closed cup

个人防护装备

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

法规信息

危险化学品

分析证书(COA)

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示例

T1503
货号
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25G
包装规格/数量

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705578-5MG-PW

PL860-CGA/SHF-1EA

MMYOMAG-74K-13

1000309185

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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.
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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