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| CAS No.: | 4547-43-7 |
|---|---|
| Name: | 6-HYDROXYHEXANOIC ACID METHYL ESTER |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C7H14O3 |
| Molecular Weight: | 146.186 |
| Synonyms: | Methyl e-hydroxycaproate;5-Methoxycarbonylpentanol;6-Hydroxycaproic acid methyl ester;Methyl 6-hydroxyhexanoate; |
| Density: | 1.007 g/cm3 |
| Melting Point: | 123-124 °C(Solv: benzene (71-43-2); cyclohexane (110-82-7); acetone (67-64-1)) |
| Boiling Point: | 199.6 °C at 760 mmHg |
| Flash Point: | 73.8 °C |
| PSA: | 46.53000 |
| LogP: | 0.71210 |
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- Total:33 Page 1 of 1 1
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Specification
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