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| CAS No.: | 6278-91-7 |
|---|---|
| Name: | 4-BENZYLOXY-2-BUTANONE |
| Article Data: | 38 |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | 2-Butanone,4-(benzyloxy)- (6CI,7CI,8CI);4-(Benzyloxy)-2-butanone;NSC 34503; |
| EINECS: | 203-184-2 |
| Density: | 1.016 g/cm3 |
| Boiling Point: | 271.8 °C at 760 mmHg |
| Flash Point: | 112.4 °C |
| Safety: | 23-24/25 |
| PSA: | 26.30000 |
| LogP: | 2.18230 |
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- Total:14 Page 1 of 1 1
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Specification
The 2-Butanone, 4-(phenylmethoxy)-, with the CAS registry number of 6278-91-7, is also known as 4-(Benzyloxy)butane-2-one. Its EINECS registry number is 203-184-2. This chemical's molecular formula is C11H14O2 and molecular weight is 178.23. What's more, its IUPAC name is 4-Phenylmethoxybutan-2-one.
Physical properties about 2-Butanone, 4-(phenylmethoxy)- are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.499; (8)Molar Refractivity: 51.47 cm3; (9)Molar Volume: 175.2 cm3; (10)Polarizability: 20.4×10-24 cm3; (11)Surface Tension: 35.5 dyne/cm; (12)Density: 1.016 g/cm3; (13)Flash Point: 112.4 °C; (14)Enthalpy of Vaporization: 51.01 kJ/mol; (15)Boiling Point: 271.8 °C at 760 mmHg; (16)Vapour Pressure: 0.00631 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of But-3-en-2-one with Phenylmethanol at ambient temperature. This reaction needs catalyst PdCl2(MeCN)2 and solvent CH2Cl2.The reaction time is 20 hours. The yield is about 96 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce 4-Benzyloxy-2-methyl-2-butanol. This reaction needs solvents Tetrahydrofuran and Diethyl ether. Other condition of this reaction is reaction time of 0.5 hour at -78 °C. The yield is about 91 %.
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When you are using this chemical, please be cautious about it as the following: The gas of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CCOCc1ccccc1
(2) InChI: InChI=1/C11H14O2/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
(3) InChIKey: BTOZGSIVAZGXCH-UHFFFAOYAU