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| CAS No.: | 33401-74-0 |
|---|---|
| Name: | (-)-ETHYL (S)-3-HYDROXY-3-PHENYLPROPIONATE |
| Article Data: | 169 |
| Molecular Structure: | |
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| Formula: | C11H14O3 |
| Molecular Weight: | 194.23 |
| Synonyms: | Benzenepropanoicacid, b-hydroxy-, ethyl ester, (S)-;Hydracrylic acid, 3-phenyl-, ethyl ester, (S)- (8CI);(3S)-3-Hydroxy-3-phenylpropionicacid ethyl ester;(S)-(-)-Ethyl 3-hydroxy-3-phenylpropanoate;Ethyl(3S)-3-hydroxy-3-phenylpropanoate;Ethyl (S)-3-hydroxy-3-phenylpropanoate;Ethyl (S)-3-hydroxy-3-phenylpropionate;Ethyl (S)-3-phenylhydracrylate; |
| EINECS: | 222-269-5 |
| Density: | 1.119 g/cm3 |
| Boiling Point: | 315.3 °C at 760 mmHg |
| Flash Point: | 132.6 °C |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 1.67320 |
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Specification
The Ethyl (S)-(-)-3-hydroxy-3-phenylpropionate is an organic compound with the formula C11H14O3. The IUPAC name of this chemical is ethyl (3S)-3-hydroxy-3-phenylpropanoate. With the CAS registry number 33401-74-0, it is also named as benzenepropanoic acid, β-hydroxy-, ethyl ester, (betaS)-. The product's categories are Chiral Building Blocks; Esters; Organic Building Blocks. It is clear colorless liquid which should avoid contact with skin and eyes. Additionally, this chemical must be stored at normal temperature and avoided direct sunshine.
The other characteristics of Ethyl (S)-(-)-3-hydroxy-3-phenylpropionate can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.523; (8)Molar Refractivity: 53.01 cm3; (9)Molar Volume: 173.5 cm3; (10)Polarizability: 21.01×10-24cm3; (11)Surface Tension: 42.6 dyne/cm; (12)Enthalpy of Vaporization: 58.76 kJ/mol; (13)Boiling Point: 315.3 °C at 760 mmHg; (14)Vapour Pressure: 0.000186 mmHg at 25°C; (15)Rotatable Bond Count: 5; (16)Exact Mass: 194.094294; (17)MonoIsotopic Mass: 194.094294; (18)Topological Polar Surface Area: 46.5; (19)Heavy Atom Count: 14; (20)Complexity: 173; (21)Defined Atom StereoCenter Count: 1.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)C[C@H](O)c1ccccc1
2. InChI:InChI=1/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1
3. InChIKey:DVIBDQWVFHDBOP-JTQLQIEIBB
4. Std. InChI:InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1
5. Std. InChIKey:DVIBDQWVFHDBOP-JTQLQIEISA-N