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4′-Isobutylacetophenone

4′-Isobutylacetophenone structure

CAS No:
38861-78-8
Formula:
C12H16O
Chemical Name:
4′-Isobutylacetophenone
Synonyms:
Ethanone,1-[4-(2-methylpropyl)phenyl]-;Acetophenone,4′-isobutyl-;1-[4-(2-Methylpropyl)phenyl]ethanone;p-Isobutylacetophenone;4′-Isobutylacetophenone;p-Isobutylphenyl methyl ketone;1-Acetyl-4-isobutylbenzene;1-[4-(2-Methylpropyl)phenyl]-1-ethanone;4-(2-Methylpropyl)acetophenone;p-Acetylisobutylbenzene;NSC 173015;1-(4-Isobutylphenyl)ethan-1-one
Categories:
Analytical Chemistry > Analysis Reagents

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Description

Clear Colourless Oil

4′-Isobutylacetophenone Basic Attributes

Molecular Weight：

176.25

Exact Mass：

176.25

BRN：

1935275

EC Number：

254-159-8

UNII：

AML715RD20

NSC Number：

173015

DSSTox ID：

DTXSID6068147

HScode：

2914399090

Characteristics

PSA：

17.1

XLogP3：

3.3

Appearance：

Clear colourless oil

Density：

0.9±0.1 g/cm3

Melting Point：

134-135ºC 16mm

Boiling Point：

135 °C

Flash Point：

54°C

Refractive Index：

1.500

Water Solubility：

Miscible with chloroform and methanol. Slightly miscible with water.

Storage Conditions：

Refrigerator

Safety Information

Packing level：

III

Hazard category：

3.2

Transport codes：

1224

wgk germany：

hazard class code：

10-40-52/53-43

safety instructions：

16-36-22-61-36/37

Marks：

Xn,N,Xi

Precautionary statement(s)：

P273-P280

Hazard Statements：

H226-H317-H411

GHS Classification：

|Warning|H226 (31.82%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P313, P333+P313, P362, P363, P370+P378, P391, P403+P235, and P501|Aggregated GHS information provided by 132 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

4-isobutylacetophenone

4′-Isobutylacetophenone Use and Manufacturing

Methods of Manufacturing

Toluene is reacted with propylene under the participation of potassium metal, sodium carbonate and graphite to form isobutylbenzene by methylation on the methyl group, and then acetylated with acetyl chloride under the participation of anhydrous aluminum trichloride to prepare the product.

Uses

A degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.

Manufacturing Info：

Ethanone, 1-[4-(2-methylpropyl)phenyl]-: ACTIVE

Computed Properties

Molecular Weight:176.25
XLogP3:3.3
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:3
Exact Mass:176.120115130
Monoisotopic Mass:176.120115130
Topological Polar Surface Area:17.1
Heavy Atom Count:13
Complexity:164
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Ibuprofen

Graphite

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Guide of 4′-Isobutylacetophenone

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
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4′-Isobutylacetophenone

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