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| CAS No.: | 2177-86-8 |
|---|---|
| Name: | METHYL 2-METHYLOCTANOATE |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C10H20O2 |
| Molecular Weight: | 172.268 |
| Synonyms: | 2-Methyloctanoicacid methyl ester;Methyl 2-methyloctanoate; |
| Density: | 0.872 g/cm3 |
| Boiling Point: | 195.7 °C at 760 mmHg |
| Flash Point: | 71.4 °C |
| PSA: | 26.30000 |
| LogP: | 2.76590 |
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Specification
The Octanoic acid,2-methyl-, methyl ester, with the CAS registry number 2177-86-8, is also known as 2-Methyloctanoicacid methyl ester. This chemical's molecular formula is C10H20O2 and molecular weight is 172.26. What's more, its systematic name is Methyl 2-methyloctanoate.
Physical properties of Octanoic acid,2-methyl-, methyl ester are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.38; (6)ACD/BCF (pH 7.4): 390.38; (7)ACD/KOC (pH 5.5): 2492.26; (8)ACD/KOC (pH 7.4): 2492.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 50.11 cm3; (15)Molar Volume: 197.4 cm3; (16)Polarizability: 19.86×10-24 cm3; (17)Surface Tension: 27.4 dyne/cm; (18)Density: 0.872 g/cm3; (19)Flash Point: 71.4 °C; (20)Enthalpy of Vaporization: 43.19 kJ/mol; (21)Boiling Point: 195.7 °C at 760 mmHg; (22)Vapour Pressure: 0.413 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol, 2-iodo-octane and carbon monoxide at the ambient temperature. This reaction will need reagents Mn2(CO)10, K2CO3, Et4NOTs and solvent tetrahydrofuran with the reaction time of 24 hours. The yield is about 76%.
Uses of Octanoic acid,2-methyl-, methyl ester: it can be used to produce 2-methyl-octan-1-ol at the temperature of 0-20 °C. It will need reagent LAH and solvent tetrahydrofuran. The yield is about 83%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(CCCCCC)C
(2)InChI: InChI=1/C10H20O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,4-8H2,1-3H3
(3)InChIKey: PUTZZJOMRXPKCK-UHFFFAOYSA-N