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| CAS No.: | 565-62-8 |
|---|---|
| Name: | 3-METHYL-3-PENTEN-2-OL |
| Molecular Structure: | |
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|
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| Formula: | C6H10O |
| Molecular Weight: | 98.1448 |
| Synonyms: | 3-Methyl-2-penten-4-one;NSC 75836;3-Methylpent-3-en-2-one; |
| EINECS: | 209-283-7 |
| Density: | 0.83 g/cm3 |
| Melting Point: | -70 °C |
| Boiling Point: | 138 °C at 760 mmHg |
| Flash Point: | 30.2 °C |
| Appearance: | Brown to yellow liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 1224 3/PG 3 |
| PSA: | 17.07000 |
| LogP: | 1.54160 |
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Specification
The 3-Methyl-3-penten-2-one with CAS registry number of 565-62-8 is also known as 3-Penten-2-one,3-methyl-. The systematic name is 3-Methylpent-3-en-2-one. Its EINECS registry number is 209-283-7. In addition, the formula is C6H10O and the molecular weight is 98.14. This chemical is a brown to yellow liquid that may cause inflammation to the skin or other mucous membranes. Besides, it also may catch fire in contact with air and it has a very low flash point or evolve highly flammable gases in contact with water. What's more, this chemical should be sealed in cool, dry place away from oxidants.
Physical properties about 3-Methyl-3-penten-2-one are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.14; (6)ACD/BCF (pH 7.4): 4.14; (7)ACD/KOC (pH 5.5): 96.26; (8)ACD/KOC (pH 7.4): 96.26; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.418; (13)Molar Refractivity: 29.77 cm3; (14)Molar Volume: 118.1 cm3; (15)Surface Tension: 23.2 dyne/cm; (16)Density: 0.83 g/cm3; (17)Flash Point: 30.2 °C; (18)Enthalpy of Vaporization: 37.53 kJ/mol; (19)Boiling Point: 138 °C at 760 mmHg; (20)Vapour Pressure: 6.87 mmHg at 25 °C.
Preparation of 3-Methyl-3-penten-2-one: it is prepared by reaction of 3-Methyl-3-penten-2-one with allyl-bromo-zinc. The reaction needs solvent diethyl ether at the temperature of -78 °C for 10 hours. The yield is about 43%.
Uses of 3-Methyl-3-penten-2-one: it is used to produce 3-chloro-4-(4-chloro-butoxy)-3-methyl-pentan-2-one by reaction with tetrahydrofuran. The reaction occurs with reagent Cl2 and solvent tetrahydrofuran at the temperature of -80 °C. The yield is about 97%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is flammable. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC=C(C)C(=O)C
2. Isomeric SMILES: C/C=C(/C)\C(=O)C
3. InChI: InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4-
4. InChIKey: ZAMCMCQRTZKGDX-PLNGDYQASA-N