The 1,3-Cyclopentanedione,2-methyl-2-(2-propen-1-yl)-, with the CAS registry number 26828-48-8, is also known as 2-Allyl-2-methyl-1,3-cyclopentanedione. It belongs to the product categories of C9; Carbonyl Compounds; Ketones. This chemical's molecular formula is C9H12O2 and molecular weight is 152.19. What's more, its systematic name is 2-Methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione. It should be sealed and stored in cool and dry places.
Physical properties of 1,3-Cyclopentanedione,2-methyl-2-(2-propen-1-yl)- are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.13; (8)ACD/KOC (pH 7.4): 46.13; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 41.61 cm3; (15)Molar Volume: 149.3 cm3; (16)Polarizability: 16.49×10-24 cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.019 g/cm3; (19)Flash Point: 95.6 °C; (20)Enthalpy of Vaporization: 46.5 kJ/mol; (21)Boiling Point: 228.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0736 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-bromo-propene and 2-methyl-cyclopentane-1,3-dione at the temperature of 60 °C. This reaction will need reagent NaOH and solvent H2O with the reaction time of 1.5 hours. The yield is about 80%.
Uses of 1,3-Cyclopentanedione,2-methyl-2-(2-propen-1-yl)-: it can be used to produce 2-propyl-2-methyl-1,3-cyclopentanedione. It will need reagent H2 and solvent ethanol with the reaction time of 4 hours. This reaction will also need catalyst PtO2. The yield is about 98%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C(=O)CCC1=O)CC=C
(2)InChI: InChI=1S/C9H12O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3H,1,4-6H2,2H3
(3)InChIKey: MCOMBKZMVPQQKK-UHFFFAOYSA-N
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