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Phosphonic acid,P-(2-oxoheptyl)-, dimethyl ester (36969-89-8)

Identification
Name:Phosphonic acid,P-(2-oxoheptyl)-, dimethyl ester
Synonyms:Phosphonicacid, (2-oxoheptyl)-, dimethyl ester (9CI);(2-Oxoheptyl)phosphonic aciddimethyl ester;Dimethyl (2-oxoheptyl)phosphonate;Dimethyl(hexanoylmethyl)phosphonate;Dimethyl 2-oxoheptanephosphonate;Dimethyl2-oxoheptylphosphate;Dimethyl b-oxoheptylphosphonate;
CAS:36969-89-8
EINECS: 253-293-4
Molecular Formula: C9H19O4P
Molecular Weight: 222.2185
InChI: InChI=1/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
Molecular Structure: (C9H19O4P) Phosphonicacid, (2-oxoheptyl)-, dimethyl ester (9CI);(2-Oxoheptyl)phosphonic aciddimethyl ester;Dime...
Properties
Flash Point: 110 ºC
Boiling Point: 316°Cat760mmHg
Density:1.07
Refractive index:1.444
Appearance:clear colorless to slightly yellow liquid
Specification:

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

Flash Point: 110 ºC
Safety Data