3-ETHOXYCARBONYL-5,6-DIHYDRO-2-METHYL-4H-PYRAN

The CAS registry number of 2H-Pyran-5-carboxylicacid, 3,4-dihydro-6-methyl-, ethyl ester is 10226-28-5. This chemical is also named as 3-Ethoxycarbonyl-5,6-dihydro-2-methyl-4H-pyran. Its EINECS registry number is 233-543-9. In addition, its molecular formula is C₉H₁₄O₃ and molecular weight is 170.21. Its systematic name and IUPAC name are the same which is called ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate. This chemical is flammables. You must keep it away from sources of ignition - No smoking.

Physical properties about 2H-Pyran-5-carboxylicacid, 3,4-dihydro-6-methyl-, ethyl ester are: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 8.05; (6)ACD/BCF (pH 7.4): 8.05; (7)ACD/KOC (pH 5.5): 154.83; (8)ACD/KOC (pH 7.4): 154.83; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.465; (13)Molar Refractivity: 44.55 cm³; (14)Molar Volume: 160.8 cm³; (15)Surface Tension: 33.4 dyne/cm; (16)Density: 1.057 g/cm³; (17)Flash Point: 89.2 °C; (18)Enthalpy of Vaporization: 46.75 kJ/mol; (19)Boiling Point: 230.9 °C at 760 mmHg; (20)Vapour Pressure: 0.0642 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-(3-chloro-propyl)-acetoacetic acid ethyl ester. This reaction will need reagent Mg(ClO₄)₂ and solvent dimethylsulfoxide. The reaction temperature is 25 °C. The yield is about 99 %.

Uses of 2H-Pyran-5-carboxylicacid, 3,4-dihydro-6-methyl-, ethyl ester: it can be used to produce 6-bromo-hexan-2-one at temperature of 50 °C. This reaction is a kind of Decarboxylation//Ring cleavag. It will need reagents HBr, NaBr, H₂SO₄. The yield is about 86 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)\C1=C(\OCCC1)C
(2)InChI: InChI=1/C9H14O3/c1-3-11-9(10)8-5-4-6-12-7(8)2/h3-6H2,1-2H3
(3)InChIKey: BWVSWJMSYLYIJA-UHFFFAOYAW