DIMETHYL (2-OXOHEPTYL)PHOSPHONATE

The Dimethyl (2-oxoheptyl)phosphonate with the CAS number 36969-89-8 is also called Phosphonic acid,P-(2-oxoheptyl)-, dimethyl ester. The IUPAC name is 1-dimethoxyphosphorylheptan-2-one. Its molecular formula is C₉H₁₉O₄P. The EINECS registry number is 253-293-4. This chemical belongs to the following product categories: (1)C-C Bond Formation; (2)Horner-Wadsworth-Emmons Reagents; (3)Olefination. It is clear colorless to slightly yellow liquid.

The properties of the Dimethyl (2-oxoheptyl)phosphonate are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.83; (6)ACD/BCF (pH 7.4): 10.83; (7)ACD/KOC (pH 5.5): 191.58; (8)ACD/KOC (pH 7.4): 191.58; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 62.41 Å²; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 54.13 cm³; (15)Molar Volume: 211 cm³; (16)Polarizability: 21.46×10^-24cm³; (17)Surface Tension: 33.2 dyne/cm; (18)Enthalpy of Vaporization: 55.73 kJ/mol; (19)Vapour Pressure: 0.000423 mmHg at 25°C.

Uses: This chemical can react with 4-methoxy-6-oxo-6H-pyran-2-carbaldehyde to prepare 4-methoxy-6-(3-oxo-oct-1-enyl)-pyran-2-one. This reaction needs reagent NaH, solvent tetrahydrofuran and paraffin at Ambient temperature. The reaction time is 1.5 hours. The yield is 76%.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe vapour. Then you should avoid this chemical contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CP(=O)(OC)OC)CCCCC
(2)InChI: InChI=1/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
(3)InChIKey: LQZCYXCHWNQBKX-UHFFFAOYAS