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  • Ethanone,1-[4-(2-methylpropyl)phenyl]
Name:Ethanone,1-[4-(2-methylpropyl)phenyl]
CAS No:38861-78-8

PRODUCT DESCRIPTION

【Name】
Ethanone,1-[4-(2-methylpropyl)phenyl]-
【Iupac name】
1-[4-(2-methylpropyl)phenyl]ethanone
【CAS Registry number】
38861-78-8
【Synonyms】
Acetophenone,4'-isobutyl- (6CI)
1-Acetyl-4-isobutylbenzene
1-[4-(2-Methylpropyl)phenyl]-1-ethanone
1-[4-(2-Methylpropyl)phenyl]ethanone
4-(2-Methylpropyl)acetophenone
4'-Isobutylacetophenone
NSC 173015
p-Acetylisobutylbenzene
p-Isobutylacetophenone
p-Isobutylphenyl methyl ketone
4-Isobutylacetophenone
【EINECS(EC#)】
254-159-8
【Molecular Formula】
C12H16O (Products with the same molecular formula)
【Molecular Weight】
176.26
【Inchi】
InChI=1/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
【InChIKey】
KEAGRYYGYWZVPC-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)CC1=CC=C(C=C1)C(=O)C
【MOL File】
38861-78-8.mol

Chemical and Physical Properties

【Appearance】
Clear colourless oil
【Density】
1072
【Melting Point】
134-135°C 16mm
【Boiling Point】
134℃
【Refractive Index】
1.5180
【Flash Point】
54°C
【Computed Properties】
Molecular Weight:176.25484 [g/mol]
Molecular Formula:C12H16O
XLogP3:3.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Tautomer Count:7
Exact Mass:176.120115
MonoIsotopic Mass:176.120115
Topological Polar Surface Area:17.1
Heavy Atom Count:13
Formal Charge:0
Complexity:164
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xn
【Risk Statements】
R10
【Safety Statements 】
S24/25
【HazardClass】
3.2
【PackingGroup 】
III
【Transport】
1224
【Specification】

The IUPAC name of Ethanone,1-[4-(2-methylpropyl)phenyl]- is 1-[4-(2-methylpropyl)phenyl]ethanone. With the CAS registry number 38861-78-8, it is also named as 4'-(2-Methylpropyl)acetophenone. The product's category is Aromatic Acetophenones & Derivatives (substituted). Besides, it is liquid, which should be stored in sealed, cool, dry place. In addition, its molecular formula is C12H16O and molecular weight is 176.26.

The other characteristics of this product can be summarized as: (1)EINECS: 254-159-8; (2)ACD/LogP: 3.54; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.54; (5)ACD/LogD (pH 7.4): 3.54; (6)ACD/BCF (pH 5.5): 286.21; (7)ACD/BCF (pH 7.4): 286.21; (8)ACD/KOC (pH 5.5): 1995.72; (9)ACD/KOC (pH 7.4): 1995.72; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 3; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 55.05 cm3; (15)Molar Volume: 187.1 cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Density: 0.941 g/cm3; (18)Flash Point: 108.4 °C; (19)Enthalpy of Vaporization: 50.68 kJ/mol; (20)Boiling Point: 268.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00755 mmHg at 25 °C.

Preparation of Ethanone,1-[4-(2-methylpropyl)phenyl]-: this chemical can be prepared by the reaction of Isobutylbenzene with Acetyl chloride.

Uses of Ethanone,1-[4-(2-methylpropyl)phenyl]-: this chemical is used for the synthesis of analgesic-antipyretic Ibuprofen. Additionally, it can react with Trimethyl-silanecarbonitrile to get 2-(4-Isobutylphenyl)-2-trimethylsiloxypropanenitrile.



This reaction needs ZnI2 and Benzene at temperature of 0 °C for 2.5 hours. The yield is 98 %.

When you are using this chemical, please be cautious about it as the following: it is flammable. And it is limited evidence of a carcinogenic effect. Please keep away from sources of ignition. And you should not breathe dust. Moreover, Please wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1ccc(cc1)CC(C)C)C
(2)InChI:InChI=1/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
(3)InChIKey:KEAGRYYGYWZVPC-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
(5)Std. InChIKey:KEAGRYYGYWZVPC-UHFFFAOYSA-N

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