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| CAS No.: | 25234-25-7 |
|---|---|
| Name: | 2-ETHYLOCTANOIC ACID |
| Molecular Structure: | |
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| Formula: | C10H20O2 |
| Molecular Weight: | 172.268 |
| Synonyms: | 2-Ethyl-octanoic acid;2-Ethyloctanoicacid; |
| EINECS: | 246-743-6 |
| Density: | 0.913 g/cm3 |
| Boiling Point: | 271.6 °C at 760 mmHg |
| Flash Point: | 142.3 °C |
| PSA: | 37.30000 |
| LogP: | 3.06760 |
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Specification
The Octanoic acid, 2-ethyl-, with the CAS registry number 25234-25-7, is also known as 2-Ethyl-octanoic acid. Its EINECS number is 246-743-6. This chemical's molecular formula is C10H20O2 and molecular weight is 172.26. What's more, its systematic name is 2-ethyloctanoic acid.
Physical properties of Octanoic acid, 2-ethyl- are: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 76.08; (6)ACD/BCF (pH 7.4): 1.23; (7)ACD/KOC (pH 5.5): 469.31; (8)ACD/KOC (pH 7.4): 7.6; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 49.9 cm3; (15)Molar Volume: 188.6 cm3; (16)Polarizability: 19.78×10-24cm3; (17)Surface Tension: 32.1 dyne/cm; (18)Density: 0.913 g/cm3; (19)Flash Point: 142.3 °C; (20)Enthalpy of Vaporization: 56.12 kJ/mol; (21)Boiling Point: 271.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00178 mmHg at 25°C.
Preparation of Octanoic acid, 2-ethyl-: this chemical can be prepared by non-1-ene, carbon monoxide at the temperature of 90 °C. This reaction will need reagent H2O and solvent acetone with the reaction time of 6 hours. This reaction will also need catalyst PdCl2/PPh3. The yield is about 48%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(CCCCCC)CC
(2)InChI: InChI=1S/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
(3)InChIKey: DMUXSGAKEXSNGN-UHFFFAOYSA-N