Basic information
- Name:
Cyclopentanone,2,2-dimethyl-
- Superlist Name:
- 2,2-Dimethylcyclopentanone
- CAS No.:
4541-32-6
- Molecular Structure:
- Formula:
- C7H12O
- Molecular Weight:
- 112.17
- Synonyms:
- 2,2-Dimethyl-1-cyclopentanone;
- Density:
- 0.9±0.1 g/cm3
- Boiling Point:
- 148.1±8.0 °C at 760 mmHg
- Flash Point:
- 32.778 °C
- Appearance:
- clear colorless to yellow liquid
- Risk Codes:
- 10
- Safety Description:
- 16-29-33 Details
- Transport Information:
- UN 1224 3/PG 3
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Specification
The 2,2-Dimethylcyclopentanone, with the CAS registry number 4541-32-6, is also known as Cyclopentanone, 2,2-dimethyl-. It belongs to the product categories of C7 to C8; Carbonyl Compounds; Ketones. This chemical's molecular formula is C7H12O and formula weight is 112.17. What's more, its IUPAC name is called 2,2-dimethylcyclopentan-1-one. This chemical is clear colorless to yellow liquid.
Physical properties of 2,2-Dimethylcyclopentanone: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 5.07; (6)ACD/BCF (pH 7.4): 5.07; (7)ACD/KOC (pH 5.5): 111.31; (8)ACD/KOC (pH 7.4): 111.31; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.438; (13)Molar Refractivity: 32.51 cm3; (14)Molar Volume: 123.6 cm3; (15)Surface Tension: 27.1 dyne/cm; (16)Density: 0.907 g/cm3; (17)Flash Point: 32.8 °C; (18)Enthalpy of Vaporization: 38.51 kJ/mol; (19)Boiling Point: 148.1 °C at 760 mmHg; (20)Vapour Pressure: 4.29 mmHg at 25°C.
Preparation: this chemical can be prepared by 5,5-dimethyl-cyclopent-2-enone. This reaction will need reagent lithium tri-t-butoxyaluminium hydride and solvent tetrahydrofuran. The reaction time is 2 hours with reaction temperature of -78 ℃. The yield is about 66%.
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Uses of 2,2-Dimethylcyclopentanone: it can be used to produce 5,5-dimethyl-1-morpholinocyclopentene. This reaction will need reagent p-toluenesulfonic acid and solvent toluene with reaction time of 36 hours. The yield is about 75%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. You should keep it away from sources of ignition - No smoking. In addition, please do not empty into drains. Besides, you should take precautionary measures against static discharges.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(CCCC1=O)C
(2)InChI: InChI=1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3
(3)InChIKey: FTGZMZBYOHMEPS-UHFFFAOYSA-N
