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| CAS No.: | 5870-68-8 |
|---|---|
| Name: | Ethyl 3-methylvalerate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | Valericacid, 3-methyl-, ethyl ester (6CI,7CI,8CI);Ethyl 3-methylpentanoate;Ethyl3-methylvalerate;Ethyl b-methylvalerate; |
| EINECS: | 227-524-4 |
| Density: | 0.876 g/cm3 |
| Boiling Point: | 156.3 °C at 760 mmHg |
| Flash Point: | 46.7 °C |
| Appearance: | colourless liquid |
| Hazard Symbols: | R10:Flammable.; |
| Risk Codes: | 10 |
| Safety: | 16 |
| PSA: | 26.30000 |
| LogP: | 1.98570 |
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Specification
The Ethyl 3-methylvalerate, with the CAS registry number 5870-68-8 and EINECS registry number 227-524-4, is also called pentanoic acid, 3-methyl-, ethyl ester. And the molecular formula of the chemical is C8H16O2. What's more, it is a kind of flammable chemical, so you'd better keep it away from sources of ignition and no smoking.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.79; (6)ACD/BCF (pH 7.4): 60.79; (7)ACD/KOC (pH 5.5): 658.39; (8)ACD/KOC (pH 7.4): 658.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 40.84 cm3; (15)Molar Volume: 164.4 cm3; (16)Polarizability: 16.19×10-24cm3; (17)Surface Tension: 26.3 dyne/cm; (18)Density: 0.876 g/cm3; (19)Flash Point: 46.7 °C; (20)Enthalpy of Vaporization: 39.3 kJ/mol; (21)Boiling Point: 156.3 °C at 760 mmHg; (22)Vapour Pressure: 2.91 mmHg at 25°C.
Uses of Ethyl 3-methylvalerate: It can react with 5-(3,3-dimethyl-oxiranyl)-3-methyl-pentan-1-ol to produce 3-methyl-2-oxo-pentanoic acid 5-(3,3-dimethyl-oxiranyl)-3-methyl-pentyl ester. This reaction will need reagent NaOCH3 and cyclohexane, and the menstruum methanol. The reaction time is 3 days, and the yield is about 45%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CC(CC)C
(2)InChI: InChI=1/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
(3)InChIKey: TXAWGHYFBQBVNK-UHFFFAOYAL