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| CAS No.: | 41301-27-3 |
|---|---|
| Name: | 4-Hydroxy-3-methyl-2-(2-propynyl)-2-cyclopentene-1-one |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | 2-Cyclopenten-1-one,4-hydroxy-3-methyl-2-(2-propynyl)- (9CI);(?à)-Propargyllone;2-Propargyl-3-methyl-2-cyclopenten-1-on-4-ol;2-Propargyl-3-methyl-4-hydroxy-2-cyclopenten-1-one;2-Propargyl-3-methylcyclopent-2-en-1-one-4-ol;Propargylone; |
| Density: | 1.161 g/cm3 |
| Boiling Point: | 284.639 °C at 760 mmHg |
| Flash Point: | 119.424 °C |
| PSA: | 37.30000 |
| LogP: | 0.65990 |
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Specification
The 4-Hydroxy-3-methyl-2-(2-propynyl)-2-cyclopentene-1-one, with the CAS registry number 41301-27-3, is also known as 2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propyn-1-yl)-. This chemical's molecular formula is C9H10O2 and molecular weight is 150.17. Its IUPAC name is called (4S)-4-hydroxy-3-methyl-2-prop-2-ynylcyclopent-2-en-1-one.
Physical properties of 4-Hydroxy-3-methyl-2-(2-propynyl)-2-cyclopentene-1-one: (1)ACD/LogP: -0.15; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 21; (5)ACD/KOC (pH 7.4): 21; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.545; (10)Molar Refractivity: 40.871 cm3; (11)Molar Volume: 129.314 cm3; (12)Surface Tension: 48.135 dyne/cm; (13)Density: 1.161 g/cm3; (14)Flash Point: 119.424 °C; (15)Enthalpy of Vaporization: 60.771 kJ/mol; (16)Boiling Point: 284.639 °C at 760 mmHg; (17)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-Hydroxy-8-nonyne-2,5-dione. This reaction will need reagent 10percent aq. NaOH and solvent toluene. The reaction time is 5 hours with reaction temperature of -3 - -1 ℃. The yield is about 62%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=O)CC1O)CC#C
(2)Isomeric SMILES: CC1=C(C(=O)C[C@@H]1O)CC#C
(3)InChI: InChI=1S/C9H10O2/c1-3-4-7-6(2)8(10)5-9(7)11/h1,8,10H,4-5H2,2H3/t8-/m0/s1
(4)InChIKey: ISFGTDAAYLSOFY-QMMMGPOBSA-N