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| CAS No.: | 3240-09-3 |
|---|---|
| Name: | 5-METHYL-5-HEXEN-2-ONE |
| Article Data: | 30 |
| Molecular Structure: | |
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|
|
| Formula: | C7H12O |
| Molecular Weight: | 112.172 |
| Synonyms: | 5-Methyl-5-hexen-2-one;5-Methylene-2-hexanone;NSC 21640;5-Methylhex-5-en-2-one;5-Hexen-2-one, 5-methyl-;5-Methylhex-5-en-2-one;5-Methyl-5-hexen-2-one; |
| EINECS: | 221-807-6 |
| Density: | 0.824 g/cm3 |
| Boiling Point: | 147.3 °C at 760 mmHg |
| Flash Point: | 38.7 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-22-41 |
| Safety: | 26-39 |
| Transport Information: | UN 1224 |
| PSA: | 17.07000 |
| LogP: | 1.93170 |
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Specification
The 5-Hexen-2-one,5-methyl- with CAS registry number of 3240-09-3 is also called 5-Methylene-2-hexanone. The IUPAC name is 5-methylhex-5-en-2-one. Its EINECS registry number is 221-807-6. In addition, the formula is C7H12O and the molecular weight is 112.17. It belongs to the classes of C7 to C8; Carbonyl Compounds and Ketones.
Physical properties about this chemical are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.414; (8)Molar Refractivity: 34.07 cm3; (9)Molar Volume: 136 cm3; (10)Polarizability: 13.5 ×10-24cm3; (11)Surface Tension: 23.8 dyne/cm; (12)Density: 0.824 g/cm3; (13)Flash Point: 38.7 °C; (14)Enthalpy of Vaporization: 38.43 kJ/mol; (15)Boiling Point: 147.3 °C at 760 mmHg; (16)Vapour Pressure: 4.45 mmHg at 25°C.
Preparation of 5-Hexen-2-one,5-methyl-: it can be prepared by 2-acetyl-4-methyl-pent-4-enoic acid ethyl ester. The reaction needs reagent 10 percent aq.NaOH. The reaction time is 2 hours and the yield is about 58% with heating.
Uses of 5-Hexen-2-one,5-methyl-: it can be used to get 5-methyl-hex-5-en-2-ol. The reaction needs reagent sodium borohydride and solvent aq.ethanol. And the yield is about 67%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable and harmful if swallowed. It is serious damage to eyes. When you are using it, wear eye / face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)CCC(=C)\C
(2)InChI: InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
(3)InChIKey: VBCIOOKAKHGVMI-UHFFFAOYAL