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| CAS No.: | 718-08-1 |
|---|---|
| Name: | 3-OXO-4-PHENYL-BUTYRIC ACID ETHYL ESTER |
| Article Data: | 80 |
| Molecular Structure: | |
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| Formula: | C12H14O3 |
| Molecular Weight: | 206.241 |
| Synonyms: | 4-Phenylacetoacetic acid ethylester;Ethyl 3-keto-4-phenylbutyrate;Ethyl3-oxo-4-phenylbutyrate;Ethyl 3-oxo-4-phenylbutanoate;Acetoaceticacid, 4-phenyl-, ethyl ester (7CI,8CI);3-Oxo-4-phenylbutanoic acid ethylester;4-Phenyl-3-oxobutanoic acid ethyl ester;Ethyl4-phenyl-3-oxobutanoate;Ethyl 3-oxobenzenebutanoate;Ethyl 4-phenylacetoacetate;Ethyl b-oxobenzenebutanoate;NSC 15691; |
| Density: | 1.091 g/cm3 |
| Boiling Point: | 290.3 °C at 760 mmHg |
| Flash Point: | 123.9 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 43.37000 |
| LogP: | 1.75140 |
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Specification
This chemical is called Ethyl 3-oxo-4-phenyl-butanoate, and its CAS registry number is 718-08-1. With the molecular formula of C12H14O3, its molecular weight is 206.24.
Other characteristics of the Ethyl 3-oxo-4-phenyl-butanoate can be summarised as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.506; (8)Molar Refractivity: 56.13 cm3; (9)Molar Volume: 188.8 cm3; (10)Polarizability: 22.25×10-24cm3; (11)Surface Tension: 39.2 dyne/cm; (12)Density: 1.091 g/cm3; (13)Flash Point: 123.9 °C; (14)Enthalpy of Vaporization: 52.97 kJ/mol; (15)Boiling Point: 290.3 °C at 760 mmHg; (16)Vapour Pressure: 0.00209 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(Cc1ccccc1)CC(=O)OCC
2.InChI: InChI=1/C12H14O3/c1-2-15-12(14)9-11(13)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
3.InChIKey: BOZNWXQZCYZCSH-UHFFFAOYAW
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