6-HYDROXYHEXANOIC ACID METHYL ESTER

The CAS registry number of Hexanoic acid,6-hydroxy-, methyl ester is 4547-43-7. In addition, the molecular formula is C₇H₁₄O₃ and the molecular weight is 146.18. The IUPAC name is methyl 6-hydroxyhexanoate. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.55; (8)ACD/KOC (pH 7.4): 34.55; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 37.78 cm³; (15)Molar Volume: 145 cm³; (16)Polarizability: 14.98×10^-24 cm³; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.007 g/cm³; (19)Flash Point: 73.8 °C; (20)Enthalpy of Vaporization: 50.7 kJ/mol; (21)Boiling Point: 199.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0849 mmHg at 25 °C.

Preparation of Hexanoic acid,6-hydroxy-, methyl ester: it can be prepared by oxepan-2-one and methanol. This reaction will need reagent H₂SO₄. The reaction time is 48 hours at reaction temperature of 20 °C. The yield is about 87%.

Uses of Hexanoic acid,6-hydroxy-, methyl ester: it can be used to get 6-oxo-hexanoic acid methyl ester. This reaction will need reagent pyridinium chlorochromate and solvent CH₂Cl₂. The reaction time is 2 hours at reaction temperature of 20 °C. The yield is about 77%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCCCCO
(2)InChI: InChI=1/C7H14O3/c1-10-7(9)5-3-2-4-6-8/h8H,2-6H2,1H3
(3)InChIKey: YDJZXHZRXDLCEH-UHFFFAOYAQ