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  • Ethanone,1-[4-(1-methylethyl)phenyl]
Name:Ethanone,1-[4-(1-methylethyl)phenyl]
CAS No:645-13-6

PRODUCT DESCRIPTION

【Name】
Ethanone,1-[4-(1-methylethyl)phenyl]-
【Iupac name】
1-(4-propan-2-ylphenyl)ethanone
【CAS Registry number】
645-13-6
【Synonyms】
Acetophenone,4'-isopropyl- (6CI,7CI,8CI)
1-(4-Isopropylphenyl)ethanone
4-Isopropylacetophenone
4'-Isopropylacetophenone
Cuminone
NSC 9165
p-Isopropylacetophenone
【EINECS(EC#)】
211-433-1
【Molecular Formula】
C11H14O (Products with the same molecular formula)
【Molecular Weight】
162.22826
【Inchi】
InChI=1S/C11H14O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-8H,1-3H3
【InChIKey】
PDLCCNYKIIUWHA-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)C1=CC=C(C=C1)C(=O)C
【MOL File】
645-13-6.mol

Chemical and Physical Properties

【Appearance】
colourless liquid with a powerful spicy, woody, herbaceous odour
【Density】
0,97 g/cm3
【Melting Point】
254 C
【Boiling Point】
119-120℃ (10 mmHg)
【Refractive Index】
1.522-1.524
【Flash Point】
238°C
【Water】
insoluble in water; soluble in organic solvents, oils
【Solubilities】
insoluble in water; soluble in organic solvents, oils
【Computed Properties】
Molecular Weight:162.22826 [g/mol]
Molecular Formula:C11H14O
XLogP3:3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:7
Exact Mass:162.104465
MonoIsotopic Mass:162.104465
Topological Polar Surface Area:17.1
Heavy Atom Count:12
Formal Charge:0
Complexity:152
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:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi,F:;
【Risk Statements】
R10
【Safety Statements 】
S24/25
【Hazard Note】
Flammable/Irritant
【Safety】
Hazard Codes:Xi,F
Risk Statements:10-36/37/38
10:Flammable
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:24/25-36-26
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
RIDADR:1224
PackingGroup:III
Hazard Note:Flammable/Irritant
【PackingGroup 】
III
【Transport】
1224
【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

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