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| CAS No.: | 623-37-0 |
|---|---|
| Name: | 3-Hexanol |
| Article Data: | 160 |
| Molecular Structure: | |
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| Formula: | C6H14O |
| Molecular Weight: | 102.177 |
| Synonyms: | 3-Hexyl alcohol;NSC60708;dl-3-Hexanol; |
| EINECS: | 210-790-0 |
| Density: | 0.814 g/cm3 |
| Melting Point: | -57 °C |
| Boiling Point: | 134.999 °C at 760 mmHg |
| Flash Point: | 41.667 °C |
| Solubility: | 15.84g/L(25 oC) |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-48/23-62-67 |
| Safety: | 36/37-45 |
| Transport Information: | UN 2282 |
| PSA: | 20.23000 |
| LogP: | 1.55740 |
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Specification
The 3-Hexanol, with the CAS registry number 623-37-0, is also known as 3-Hexyl alcohol. Its EINECS registry number is 210-790-0. This chemical's molecular formula is C6H14O and molecular weight is 102.17. What's more, both its IUPAC name and systematic name are the same which is called Hexan-3-ol. It is clear colourless liquid. It occurs naturally in the flavor and aroma of plants such as pineapple and is used as a food additive to add flavor.
Physical properties about this chemical are: (1) ACD/LogP: 1.70; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.702; (4) ACD/LogD (pH 7.4): 1.702; (5) ACD/BCF (pH 5.5): 11.567; (6) ACD/BCF (pH 7.4): 11.567; (7) ACD/KOC (pH 5.5): 200.76; (8) ACD/KOC (pH 7.4): 200.76; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 20.23 Å2; (13) Index of Refraction: 1.414; (14) Molar Refractivity: 31.34 cm3; (15) Molar Volume: 125.459 cm3; (16) Surface Tension: 26.622 dyne/cm; (17) Density: 0.814 g/cm3; (18) Flash Point: 41.667 °C; (19) Enthalpy of Vaporization: 43.395 kJ/mol; (20) Boiling Point: 134.999 °C at 760 mmHg; (21) Vapour Pressure: 3.393 mmHg at 25 °C; (22) Melting Point: -57 °C.
Preparation of 3-Hexanol: this chemical is prepared by reaction of Butyraldehyde with Triethylborane.
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This reaction needs reagent Bu4NI and solvent Tetrahydrofuran, Dimethylformamide at ambient temperature. The reaction time is 7 hours. The yield is 77%.
Uses of 3-Hexanol: (1) it is a spice used in food and used as solvent; (2) it is used to produce other chemicals. For example, it is used to produce 3-(Chloromethoxy)hexane.
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The reaction occurs with reagent HCl, solvent Benzene and other condition of below 15 °C for 2.5 hours. The yield is 65%.
When you are dealing with this chemical, you should be very careful. This chemical is toxic and flammable that at low levels cause damage to health. Besides, danger of serious damage to health by prolonged exposure through inhalation. Possible risk of impaired fertility and vapours may cause drowsiness and dizziness. Therefore, you should wear suitable protective clothing and gloves. In case of accident or if you feel unwell you should seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCC(CC)O
(2) InChI: InChI=1/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
(3) InChIKey: ZOCHHNOQQHDWHG-UHFFFAOYAA