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| CAS No.: | 5349-62-2 |
|---|---|
| Name: | 4-Methyl-1-phenyl-2-pentanone |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C12H16O |
| Molecular Weight: | 176.258 |
| Synonyms: | 4-Methyl-1-phenyl-2-pentanone;Benzyl isobutyl ketone;Isobutyl benzyl ketone;NSC 1268; |
| EINECS: | 226-316-0 |
| Density: | 0.948 g/cm3 |
| Boiling Point: | 252 °C at 760 mmHg |
| Flash Point: | 98.2 °C |
| PSA: | 17.07000 |
| LogP: | 2.84430 |
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Specification
The 4-Methyl-1-phenyl-2-pentanone, with the CAS registry number 5349-62-2, is also known as 2-Pentanone, 4-methyl-1-phenyl- and Benzyl isobutyl ketone. Its EINECS registry number is 226-316-0. This chemical's molecular formula is C12H16O and molecular weight is 176.25. Its IUPAC name and systematic name are the same which is called 4-methyl-1-phenylpentan-2-one.
Physical properties about 4-Methyl-1-phenyl-2-pentanone are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.496; (8)Molar Refractivity: 54.32 cm3; (9)Molar Volume: 185.7 cm3; (10)Surface Tension: 33 dyne/cm; (11)Density: 0.948 g/cm3; (12)Flash Point: 98.2 °C; (13)Enthalpy of Vaporization: 48.93 kJ/mol; (14)Boiling Point: 252 °C at 760 mmHg; (15)Vapour Pressure: 0.0198 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CC(=O)CC1=CC=CC=C1
(2)InChI: InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: DTYGTEGDVPAKDA-UHFFFAOYSA-N