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| CAS No.: | 565-68-4 |
|---|---|
| Name: | 4-METHYL-1-PENTYN-3-OL |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C6H10O |
| Molecular Weight: | 98.1448 |
| Synonyms: | 1-Isopropylpropargylalcohol;2-Methyl-4-pentyn-3-ol;3-Hydroxy-4-methyl-1-pentyne;4-Methyl-1-pentyn-3-ol;NSC 96446; |
| EINECS: | 209-287-9 |
| Density: | 0.895 g/cm3 |
| Boiling Point: | 139.3 °C at 760 mmHg |
| Flash Point: | 41.9 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: | R10:Flammable.; |
| Risk Codes: | 10 |
| Safety: | 23-24/25 |
| Transport Information: | 1987 |
| PSA: | 20.23000 |
| LogP: | 0.63650 |
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Specification
The CAS register number of 1-Pentyn-3-ol,4-methyl- is 565-68-4. It also can be called as 1-Isopropylpropargyl alcohol and the systematic name about this chemical is 4-methylpent-1-yn-3-ol. The molecular formula about this chemical is C6H10O and the molecular weight is 98.14. This chemical is flammable. When you are using it, please do not breathe vapour and avoid contact with skin and eyes.
Physical properties about 1-Pentyn-3-ol,4-methyl- are: (1)ACD/LogP: 0.85; (2)ACD/LogD (pH 5.5): 0.85; (3)ACD/LogD (pH 7.4): 0.85; (4)ACD/BCF (pH 5.5): 2.58; (5)ACD/BCF (pH 7.4): 2.58; (6)ACD/KOC (pH 5.5): 68.67; (7)ACD/KOC (pH 7.4): 68.67; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 9.23Å2; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 29.12 cm3; (14)Molar Volume: 109.5 cm3; (15)Polarizability: 11.54x10-24cm3; (16)Surface Tension: 32.3 dyne/cm; (17)Enthalpy of Vaporization: 43.87 kJ/mol; (18)Boiling Point: 139.3 °C at 760 mmHg; (19)Vapour Pressure: 2.69 mmHg at 25°C.
Preparation: this chemical can be prepared by isobutyraldehyde and ethyne. This reaction will need reagent KOH and NMP. The yield is about 87%.
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Uses of 1-Pentyn-3-ol,4-methyl-: it can be used to produce 4-methyl-pent-1-en-3-ol. This reaction needs hydrogenation. It will need reagent palladium/calcium carbonate.
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You can still convert the following datas into molecular structure:
(1)SMILES: C#CC(O)C(C)C
(2)InChI: InChI=1/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3
(3)InChIKey: UTIFIONYBLSHIL-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3
(5)Std. InChIKey: UTIFIONYBLSHIL-UHFFFAOYSA-N