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CAS No.: | 97025-16-6 |
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Name: | 3-(3,5-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER |
Molecular Structure: | |
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Formula: | C13H16O5 |
Molecular Weight: | 252.267 |
Synonyms: | 3-(3,5-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER;3,5-DIMETHOXY-BETA-OXO-BENZENEPROPANOIC ACID ETHYL ESTER;Ethyl 3-(3,5-diMethoxyphenyl)-3-oxopropanoate |
Density: | 1.136 g/cm3 |
Boiling Point: | 344.819 °C at 760 mmHg |
Flash Point: | 170.292 °C |
PSA: | 61.83000 |
LogP: | 1.83970 |
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The Benzenepropanoic acid, 3,5-dimethoxy-β-oxo-, ethyl ester, with the CAS registry number 97025-16-6, is also known as 3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester. This chemical's molecular formula is C13H16O5 and molecular weight is 252.26. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-(3,5-dimethoxyphenyl)-3-oxopropanoate.
Physical properties about Benzenepropanoic acid, 3,5-dimethoxy-β-oxo-, ethyl ester are: (1)ACD/LogP: 2.554; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.44; (6)ACD/BCF (pH 7.4): 51.42; (7)ACD/KOC (pH 5.5): 584.23; (8)ACD/KOC (pH 7.4): 583.95; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 65.311 cm3; (15)Molar Volume: 221.971 cm3; (16)Polarizability: 25.891×10-24cm3; (17)Surface Tension: 37.66 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 170.292 °C; (20)Enthalpy of Vaporization: 58.882 kJ/mol; (21)Boiling Point: 344.819 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CC(=O)c1cc(OC)cc(OC)c1
(2) InChI: InChI=1S/C13H16O5/c1-4-18-13(15)8-12(14)9-5-10(16-2)7-11(6-9)17-3/h5-7H,4,8H2,1-3H3
(3) InChIKey: RFAPZUBGJSLLKW-UHFFFAOYSA-N