ETHYL HYDROGEN GLUTARATE

The Pentanedioic acid,1-ethyl ester, with the CAS registry number 1070-62-8, is also known as Monoethyl glutarate. This chemical's molecular formula is C₇H₁₂O₄ and molecular weight is 160.17. What's more, its systematic name is 5-Ethoxy-5-oxopentanoic acid and its EINECS number is 213-977-5. The product is stable at common pressure and temperature, and it should be sealed and stored in containers which are placed in cool and dry places. Besides, it should be protected from oxidizers.

Physical properties of Pentanedioic acid,1-ethyl ester are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -1.99; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 37.81 cm³; (15)Molar Volume: 142.1 cm³; (16)Polarizability: 14.99×10^-24 cm³; (17)Surface Tension: 39.8 dyne/cm; (18)Density: 1.126 g/cm³; (19)Flash Point: 112.5 °C; (20)Enthalpy of Vaporization: 57.08 kJ/mol; (21)Boiling Point: 280 °C at 760 mmHg; (22)Vapour Pressure: 0.00103 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-ethoxy-2-methyl-cyclohex-2-enone at the temperature of -70 °C. This reaction will need reagent O₃ and solvent methanol and the yield is about 76%.

Uses of Pentanedioic acid,1-ethyl ester: it can be used to produce 4-ethoxycarbonyl-butaneperoxoic acid at the temperature of 10 °C. It will need reagents H₂SO₄ conc. and 30 percent H₂O₂ with the reaction time of 1 hour. The yield is about 52%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes 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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)CCCC(=O)O
(2)InChI: InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)
(3)InChIKey: MYMNBFURSYZQBR-UHFFFAOYSA-N