Basic information
- Name:
Ethanone,1-[4-(1-methylethyl)phenyl]-
- Superlist Name:
- 4'-Isopropylacetophenone
- CAS No.:
645-13-6
- Molecular Structure:
![Molecular Structure of 645-13-6 (Ethanone,1-[4-(1-methylethyl)phenyl]-)](http://www.lookchem.com/300w/2010/0623/645-13-6.jpg)
- Formula:
- C11H14O
- Molecular Weight:
- 162.23
- Synonyms:
- Acetophenone,4'-isopropyl- (6CI,7CI,8CI);1-(4-Isopropylphenyl)ethanone;4-Isopropylacetophenone;4'-Isopropylacetophenone;Cuminone;NSC 9165;p-Isopropylacetophenone;
- EINECS:
- 211-433-1
- Density:
- 0.948 g/cm3
- Melting Point:
- 254 °C
- Boiling Point:
- 254.6 °C at 760 mmHg
- Flash Point:
- 101.5 °C
- Appearance:
- clear almost colorless to yellow liquid
- Hazard Symbols:
Xi,
F- Risk Codes:
- 10-36/37/38
- Safety Description:
- 24/25-36-26 Details
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Specification
The IUPAC name of Ethanone,1-[4-(1-methylethyl)phenyl]- is 1-(4-propan-2-ylphenyl)ethanone. With the CAS registry number 645-13-6, it is also named as 4'-Isopropylacetophenone. The product's category is Aromatic Acetophenones & Derivatives (substituted). Besides, it is clear almost colorless to yellow liquid, which should be stored in sealed container in a cool, dry place away from oxidizing agents. In addition, this chemical is soluble in organic solvents and oils.
The other characteristics of this product can be summarized as: (1)EINECS: 211-433-1; (2)ACD/LogP: 3.00; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3; (5)ACD/LogD (pH 7.4): 3; (6)H bond acceptors: 1; (7)H bond donors: 0; (8)Freely Rotating Bonds: 2; (9)Index of Refraction: 1.501; (10)Molar Refractivity: 50.46 cm3; (11)Molar Volume: 171 cm3; (12)Surface Tension: 32.2 dyne/cm; (13)Density: 0.948 g/cm3; (14)Flash Point: 101.5 °C; (15)Melting Point: 254 °C; (16)Water Solubility 191 mg/L at 25 °C; (17)Enthalpy of Vaporization: 49.2 kJ/mol; (18)Boiling Point: 254.6 °C at 760 mmHg; (19)Vapour Pressure: 0.0171 mmHg at 25 °C.
Preparation of Ethanone,1-[4-(1-methylethyl)phenyl]-: this chemical can be prepared by Acetic acid anhydride and Isopropylbenzene.
This reaction needs AlCl3 and Hexane.
Uses of Ethanone,1-[4-(1-methylethyl)phenyl]-: it can react with Difluormethylentriphenylphosphoran to get 1-(2,2-Difluoro-vinyl)-4-isopropyl-benzene.
The yield is 83 %.
When you are using this chemical, please be cautious about it as the following: it is flammable. And it is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. And please avoid contact with skin and eyes. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)c1ccc(cc1)C(C)=O
(2)InChI:InChI=1/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
(3)InChIKey:PDLCCNYKIIUWHA-UHFFFAOYAE
(4)Std. InChI:InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
(5)Std. InChIKey:PDLCCNYKIIUWHA-UHFFFAOYSA-N