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| CAS No.: | 628-44-4 |
|---|---|
| Name: | 2-METHYL-2-OCTANOL |
| Molecular Structure: | |
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| Formula: | C9H20O |
| Molecular Weight: | 144.257 |
| Synonyms: | 2-Methyl-2-octanol;NSC 21984;n-Hexyldimethylcarbinol; |
| EINECS: | 211-044-7 |
| Density: | 0.825 g/cm3 |
| Melting Point: | 6.15°C (estimate) |
| Boiling Point: | 178 °C at 760 mmHg |
| Flash Point: | 71.1 °C |
| PSA: | 20.23000 |
| LogP: | 2.72770 |
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Specification
The 2-Octanol, 2-methyl-, with the CAS registry number of 628-44-4, is also known as 2-Methyloctane-2-ol. Its EINECS registry number is 211-044-7. This chemical's molecular formula is C9H20O and molecular weight is 144.2545. What's more, its IUPAC name is 2-Methyloctan-2-ol.
Physical properties about 2-Octanol, 2-methyl- are: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 150.07; (6)ACD/BCF (pH 7.4): 150.07; (7)ACD/KOC (pH 5.5): 1257.16; (8)ACD/KOC (pH 7.4): 1257.16; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 45.24 cm3; (15)Molar Volume: 174.6 cm3; (16)Polarizability: 17.93×10-24 cm3; (17)Surface Tension: 28 dyne/cm; (18)Density: 0.825 g/cm3; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 48.23 kJ/mol; (21)Boiling Point: 178 °C at 760 mmHg; (22)Vapour Pressure: 0.305 mmHg at 25°C.
Preparation: this chemical is prepared by Octan-2-one. The reaction needs solvent Tetrahydrofuran. This reaction needs two steps, the reaction conditions are 1.) -78 °C to 66 °C, 1 hour; 2.) 66 °C, 3 hours. The yield is about 69%.
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Uses: it is used to produce other chemicals. For example, it is used to produce 2-Chloro-2-methyl-octane. This reaction needs reagent concentrated Hydrochloric acid. The reaction time is 10 minutes. The yield is about 82%.
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You can still convert the following datas into molecular structure:
(1) SMILES: OC(C)(CCCCCC)C
(2) InChI: InChI=1/C9H20O/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3
(3) InChIKey: KBCNUEXDHWDIFX-UHFFFAOYAX