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| CAS No.: | 544-12-7 |
|---|---|
| Name: | TRANS-3-HEXEN-1-OL |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C6H12O |
| Molecular Weight: | 100.161 |
| Synonyms: | 3-Hexen-1-ol, (3E)-;3-Hexenol; |
| EINECS: | 213-193-3 |
| Density: | 0.843 g/cm3 |
| Melting Point: | 22.55°C (estimate) |
| Boiling Point: | 156.5 °C at 760 mmHg |
| Flash Point: | 44.4 °C |
| Safety: | 23-24/25 |
| PSA: | 20.23000 |
| LogP: | 1.33500 |
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- Total:9 Page 1 of 1 1
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Specification
The 3-Hexen-1-ol, with the CAS registry number 544-12-7, is also known as 3-Hexen-1-ol, (3E)- and 3-Hexenol. Its EINECS registry number is 213-193-3. This chemical's molecular formula is C6H12O and molecular weight is 100.16. What's more, its IUPAC name is called (E)-Hex-3-en-ol. When you are dealing with this chemical, you should be very careful. You had better not breathe gas/fumes/vapour/spray. In addition, you should avoid contacting with skin and eyes.
Physical properties about this chemical are: (1)ACD/LogP: 1.61; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.89; (6)ACD/BCF (pH 7.4): 9.89; (7)ACD/KOC (pH 5.5): 179.47; (8)ACD/KOC (pH 7.4): 179.47; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 9.23Å2; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 31.43 cm3; (15)Molar Volume: 118.6 cm3; (16)Surface Tension: 28.7 dyne/cm; (17)Density: 0.843 g/cm3; (18)Flash Point: 44.4 °C; (19)Enthalpy of Vaporization: 45.8 kJ/mol; (20)Boiling Point: 156.5 °C at 760 mmHg; (21)Vapour Pressure: 1.04 mmHg at 25 °C.
Preparation of 3-Hexen-1-ol: this chemical can be prepared by Hept-1-ene and Formaldehyde.
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This reaction needs reagent Me2AlCl and solvent CH2Cl2 at temperature of 25 °C. The reaction time is 2.5 hours. The yield is 78%.
You can still convert the following datas into molecular structure:
(1) SMILES: OCC/C=C/CC
(2) InChI: InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
(3) InChIKey: UFLHIIWVXFIJGU-ONEGZZNKBX