4-KETOPIMELIC ACID

The Heptanedioic acid,4-oxo-, with the CAS registry number 502-50-1, is also known as Pimelic acid, 4-keto-. It belongs to the product categories of Miscellaneous Natural Products; Acids and Esters. Its EINECS number is 207-941-8. This chemical's molecular formula is C₇H₁₀O₅ and molecular weight is 174.15. What's more, its systematic name is 4-oxoheptanedioic acid. The product should be sealed and stored in a cool and dry place.

Physical properties of Heptanedioic acid,4-oxo- are: (1)ACD/LogP: -0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.57; (4)ACD/LogD (pH 7.4): -5.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 69.67 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 37.63 cm³; (15)Molar Volume: 130.4 cm³; (16)Polarizability: 14.92×10^-24 cm³; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.334 g/cm³; (19)Flash Point: 222.2 °C; (20)Enthalpy of Vaporization: 73.95 kJ/mol; (21)Boiling Point: 420.4 °C at 760 mmHg; (22)Vapour Pressure: 3.03E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,6-Dioxaspiro[4.4]nonan-2,7-dion. This reaction will need reagent KOH and solvent  H₂O with the reaction time of 10 min. The yield is about 96%.

Uses of Heptanedioic acid,4-oxo-: it can be used to produce 4-oxo-heptanedioic acid dimethyl ester. It will need reagent H₂SO₄. The yield is about 55%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)CCC(=O)CCC(=O)O
(2)InChI: InChI=1/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)
(3)InChIKey: UDDSEESQRGPVIL-UHFFFAOYAJ