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| CAS No.: | 40348-72-9 |
|---|---|
| Name: | methyl 2-hydroxy-4-methylvalerate |
| Molecular Structure: | |
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| Formula: | C7H14O3 |
| Molecular Weight: | 146.186 |
| Synonyms: | Valericacid, 2-hydroxy-4-methyl-, methyl ester (7CI);Methyl 2-hydroxy-4-methylpentanoate;Methyl 2-hydroxy-4-methylvalerate; |
| EINECS: | 254-883-4 |
| Density: | 1.002 g/cm3 |
| Boiling Point: | 181.6 °C at 760 mmHg |
| Flash Point: | 65.6 °C |
| Solubility: | Slightly soluble in water and soluble in fat |
| Appearance: | Colourless liquid with sweet, fruity, musty odour |
| PSA: | 46.53000 |
| LogP: | 0.56640 |
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Specification
The Pentanoic acid,2-hydroxy-4-methyl-, methyl ester, with the CAS registry number 40348-72-9, is also known as Methyl 2-hydroxy-4-methylvalerate. This chemical's molecular formula is C7H14O3 and molecular weight is 146.18. What's more, its systematic name is Methyl 2-hydroxy-4-methylpentanoate and its EINECS number is 254-883-4.
Physical properties of Pentanoic acid,2-hydroxy-4-methyl-, methyl ester are: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.69; (4)ACD/LogD (pH 7.4): 0.69; (5)ACD/BCF (pH 5.5): 1.97; (6)ACD/BCF (pH 7.4): 1.97; (7)ACD/KOC (pH 5.5): 56.63; (8)ACD/KOC (pH 7.4): 56.63; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 37.7 cm3; (15)Molar Volume: 145.8 cm3; (16)Polarizability: 14.94×10-24 cm3; (17)Surface Tension: 32 dyne/cm; (18)Density: 1.002 g/cm3; (19)Flash Point: 65.6 °C; (20)Enthalpy of Vaporization: 48.64 kJ/mol; (21)Boiling Point: 181.6 °C at 760 mmHg; (22)Vapour Pressure: 0.247 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CC(C(=O)OC)O
(2)InChI: InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3
(3)InChIKey: JOSNYUDSMPILKL-UHFFFAOYSA-N