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| CAS No.: | 2021-28-5 |
|---|---|
| Name: | Ethyl 3-phenylpropionate |
| Article Data: | 402 |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | Benzenepropanoic acid,ethyl ester;Hydrocinnamicacid, ethyl ester (6CI,8CI);3-Phenylpropanoic acid ethyl ester;3-Phenylpropionic acid ethyl ester;Ethyl benzenepropanoate;Ethyl dihydrocinnamate;Ethylhydrocinnamate;NSC 126040; |
| EINECS: | 217-966-6 |
| Density: | 1.017 g/cm3 |
| Melting Point: | 122-124 °C |
| Boiling Point: | 245.907 °C at 760 mmHg |
| Flash Point: | 103.202 °C |
| Solubility: | Insoluble in water |
| Appearance: | clear colorless to light yellow liquid |
| Safety: | 23-24/25 |
| PSA: | 26.30000 |
| LogP: | 2.18230 |
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Specification
The Ethyl 3-phenylpropanoate, with the CAS registry number 2021-28-5, is also known as 3-Phenylpropionic acid ethyl ester. It belongs to the product categories of Pharmaceutical Intermediates; Aromatic Cinnamic Acids, Esters and Derivatives; Organic acids. Its EINECS number is 217-966-6. This chemical's molecular formula is C11H14O2 and molecular weight is 178.23. What's more, its systematic name is Ethyl 3-phenylpropanoate. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. This chemical is used as pharmaceutical intermediates, and it is also used in organic synthesis.
Physical properties of Ethyl 3-phenylpropanoate are: (1)ACD/LogP: 2.927; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 98.67; (6)ACD/BCF (pH 7.4): 98.67; (7)ACD/KOC (pH 5.5): 931.22; (8)ACD/KOC (pH 7.4): 931.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 51.476 cm3; (15)Molar Volume: 175.253 cm3; (16)Polarizability: 20.406×10-24cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 1.017 g/cm3; (19)Flash Point: 103.202 °C; (20)Enthalpy of Vaporization: 48.301 kJ/mol; (21)Boiling Point: 245.907 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you must avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCc1ccccc1
(2)Std. InChI: InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
(3)Std. InChIKey: JAGZUIGGHGTFHO-UHFFFAOYSA-N