Octanedioic acid,1-methyl ester (3946-32-5)

The Suberic acid monomethyl ester with the CAS number 3946-32-5 is also called Octanedioic acid,1-methyl ester. Both the systematic name and IUPAC name are 8-methoxy-8-oxooctanoic acid. Its molecular formula is C₉H₁₆O₄. The product category is Linear hydrocarbon series. This chemical is colorless low melting solid.

The properties of the Suberic acid monomethyl ester are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): -1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 47.08 cm³; (15)Molar Volume: 175.2 cm³; (16)Polarizability: 18.66×10^-24cm³; (17)Surface Tension: 38.6 dyne/cm; (18)Enthalpy of Vaporization: 59.86 kJ/mol; (19)Vapour Pressure: 0.000208 mmHg at 25°C.

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 wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

Preparation: This chemical can be prepared by the reaction of methanol and octanedioic acid. This reaction needs reagent water and HCl.

Uses: This chemical can prepare 7-chlorocarbonyl-heptanoic acid methyl ester. This reaction needs reagent SOCl₂ at heating condition. The reaction time is 2.0 hours.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCC(=O)OC
(2)InChI: InChI=1/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
(3)InChIKey: KOVPXZDUVJGGFU-UHFFFAOYAF