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| CAS No.: | 627-98-5 |
|---|---|
| Name: | 5-METHYL-1-HEXANOL |
| Article Data: | 34 |
| Molecular Structure: | |
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| Formula: | C7H16O |
| Molecular Weight: | 116.203 |
| Synonyms: | 5-Methyl-1-hexanol;5-Methylhexanol; |
| EINECS: | 211-023-2 |
| Density: | 0.818 g/cm3 |
| Melting Point: | -30.45°C (estimate) |
| Boiling Point: | 161.3 °C at 760 mmHg |
| Flash Point: | 61.8 °C |
| Solubility: | Slightly soluble in water |
| Appearance: | liquid |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-38 |
| Safety: | 26 |
| Transport Information: | UN 1987 |
| PSA: | 20.23000 |
| LogP: | 1.80500 |
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Specification
The 5-Methyl-1-hexanol is an organic compound with the formula C7H16O. The IUPAC name of this chemical is 5-methylhexan-1-ol. With the CAS registry number 627-98-5, it is also named as 1-hexanol, 5-methyl-. The product's categories are Alcohols; C7 to C8; Oxygen Compounds. It is soluble in ethanol, acetone and ether, and slightly soluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP:2.29; (2)# of Rule of 5 Violations:0; (3)ACD/LogD (pH 5.5):2.29; (4)ACD/LogD (pH 7.4):2.29; (5)ACD/BCF (pH 5.5):32.12; (6)ACD/BCF (pH 7.4):32.12; (7)ACD/KOC (pH 5.5):417.07; (8)ACD/KOC (pH 7.4):417.07; (9)#H bond acceptors:1; (10)#H bond donors:1; (11)#Freely Rotating Bonds:5; (12)Index of Refraction:1.42; (13)Molar Refractivity:35.97 cm3; (14)Molar Volume:141.9 cm3; (15)Polarizability:14.26×10-24 cm3; (16)Surface Tension:27.3 dyne/cm; (17)Enthalpy of Vaporization:46.34 kJ/mol; (18)Vapour Pressure:0.792 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 116.120115; (21)MonoIsotopic Mass: 116.120115; (22)Topological Polar Surface Area: 20.2; (23)Heavy Atom Count: 8; (24)Complexity: 41.7.
Preparation of 5-Methyl-1-hexanol: It can be obtained by oxirane and (3-methyl-butyl)-magnesium bromide. This reaction reacts at 10 °C in 16 hours. The yield is 60%.
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Uses of 5-Methyl-1-hexanol: It can be used in organic synthesis. For example: it reacts with 3-amino-3-phenyl-propionic acid to get C16H25NO2*ClH. The yield is 92%.
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People can use the following data to convert to the molecule structure.
1. SMILES:OCCCCC(C)C
2. InChI:InChI=1/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3
3. InChIKey:ZVHAANQOQZVVFD-UHFFFAOYAK