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| CAS No.: | 1009-14-9 |
|---|---|
| Name: | Valerophenone |
| Article Data: | 359 |
| Molecular Structure: | |
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| Formula: | C11H14O |
| Molecular Weight: | 162.232 |
| Synonyms: | Valerophenone(6CI,7CI,8CI);1-Phenyl-1-pentanone;Butyl phenyl ketone;NSC 58959;Pentanophenone;Phenyl butyl ketone;n-Butyl phenyl ketone;n-Valerophenone;1-phenylpentan-1-one; |
| EINECS: | 213-767-3 |
| Density: | 0.951 g/cm3 |
| Melting Point: | -9 °C |
| Boiling Point: | 248.5 °C at 760 mmHg |
| Flash Point: | 99.7 °C |
| Solubility: | Insoluble in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 17.07000 |
| LogP: | 3.05950 |
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Specification
The 1-Pentanone, 1-phenyl-, with the CAS registry number 1009-14-9 and EINECS registry number 213-767-3, has the systemaic name of 1-phenylpentan-1-one. And the molecular formula of this chemical is C11H14O. It is a kind of colourless liquid, and usually used as intermediates of liquid crystals. What's more, it is it is an inhibitor of the enzyme carbonyl reductase, and it is also used as a tool in the study of various photochemical processes.
The physical properties of 1-Pentanone, 1-phenyl- are as following: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 176.54; (6)ACD/BCF (pH 7.4): 176.54; (7)ACD/KOC (pH 5.5): 1412.18; (8)ACD/KOC (pH 7.4): 1412.18; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 50.17 cm3; (15)Molar Volume: 170.4 cm3; (16)Polarizability: 19.89×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 0.951 g/cm3; (19)Flash Point: 99.7 °C; (20)Enthalpy of Vaporization: 48.57 kJ/mol; (21)Boiling Point: 248.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0242 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe dust and then try to avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(c1ccccc1)CCCC
(2)InChI: InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
(3)InChIKey: XKGLSKVNOSHTAD-UHFFFAOYAK
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