CAS No.222555-06-8,(S)-2-ETHOXY-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID ETHYL ESTER Suppliers

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Molecular Structure:
CAS No.:	222555-06-8
Name:	(S)-2-ETHOXY-3-(4-HYDROXY-PHENYL)-PROPIONIC ACID ETHYL ESTER
Article Data:	24

Formula:	C₁₃H₁₈O₄
Molecular Weight:	238.284
Synonyms:	(2S)-2-Ethoxy-3-(4-hydroxyphenyl)propionicacid ethyl ester;(S)-(-)-Ethyl 2-ethoxy-3-(4-hydroxyphenyl)propanoate;(S)-(-)-Ethyl 2-ethoxy-3-(4-hydroxyphenyl)propionate;(S)-2-Ethoxy-3-(4-hydroxyphenyl)propionic acid ethyl ester;Ethyl(2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;Ethyl(2S)-2-ethoxy-3-(4-hydroxyphenyl)propionate;Ethyl (S)-3-(4-hydroxyphenyl)-2-ethoxypropionate;Ethyl 2-(S)-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl(S)-2-ethoxy-3-(4-hydroxyphenyl)propionate;
Density:	1.116g/cm³
Boiling Point:	367.296 °C at 760 mmHg
Flash Point:	134.932 °C
PSA:	55.76000
LogP:	1.90290

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Specification

The (S)-2-Ethoxy-3-(4-hydroxyphenyl)propionic acid ethyl ester, with cas registry number 222555-06-8, has the systematic name of ethyl (2S)-2-ethoxy-3-(4-hydroxyphenyl)propanoate. And it is also called Benzenepropanoic acid, alpha-ethoxy-4-hydroxy-, ethyl ester, (alphaS)-.

Physical properties about this chemical are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 50; (6)ACD/BCF (pH 7.4): 50; (7)ACD/KOC (pH 5.5): 572; (8)ACD/KOC (pH 7.4): 569; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.76 Å²; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 64.327 cm³; (15)Molar Volume: 213.435 cm³; (16)Polarizability: 25.501×10^-24cm³; (17)Surface Tension: 40.849 dyne/cm; (18)Enthalpy of Vaporization: 63.795 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H](OCC)Cc1ccc(O)cc1
(2)InChI: InChI=1/C13H18O4/c1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
(3)InChIKey: NEJJCKFYYBEQRQ-LBPRGKRZBE
(4)Std. InChI: InChI=1S/C13H18O4/c1-3-16-12(13(15)17-4-2)9-10-5-7-11(14)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
(5)Std. InChIKey: NEJJCKFYYBEQRQ-LBPRGKRZSA-N