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| CAS No.: | 765-70-8 |
|---|---|
| Name: | 3-Methyl-1,2-cyclopentanedione |
| Molecular Structure: | |
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| Formula: | C6H8O2 |
| Molecular Weight: | 112.128 |
| Synonyms: | 3-Methyl-1,2-cyclopentanedione; |
| EINECS: | 212-154-8 |
| Density: | 1.103 g/cm3 |
| Melting Point: | 104-108 °C(lit.) |
| Boiling Point: | 178.666 °C at 760 mmHg |
| Flash Point: | 59.327 °C |
| Solubility: | soluble in water |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-43 |
| Safety: | 22-24/25-36/37-26-36 |
| PSA: | 34.14000 |
| LogP: | 0.55450 |
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Specification
The 3-Methyl-1,2-cyclopentanedione, with the CAS registry number 765-70-8, is also known as 2-Hydroxy-3-methyl-2-cyclopenten-1-one. Its EINECS registry number is 212-154-8. This chemical's molecular formula is C6H8O2 and molecular weight is 112.13. What's more, both its IUPAC name and systematic name are the same which is called 3-Methylcyclopentane-1,2-dione. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 3-Methyl-1,2-cyclopentanedione are: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 33.00; (8)ACD/KOC (pH 7.4): 33.00; (9)#H bond acceptors: 2; (10) #H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 28.028 cm3; (15)Molar Volume: 101.703 cm3; (16)Polarizability: 11.111×10-24cm3; (17)Surface Tension: 35.919 dyne/cm; (18)Density: 1.103 g/cm3; (19)Flash Point: 59.327 °C; (20)Enthalpy of Vaporization: 41.495 kJ/mol; (21)Boiling Point: 178.666 °C at 760 mmHg; (22)Vapour Pressure: 0.978 mmHg at 25 °C.
Preparation of 3-Methyl-1,2-cyclopentanedione: this chemical can be prepared by 2,3-epoxy-3-methyl-cyclopentanone. This reaction needs reagent sulfuric acid at temperature of 100 °C. The reaction time is 3 hours. The yield is 72 %.
Uses of 3-Methyl-1,2-cyclopentanedione: (1) it is used as fragrance and sweet taste synergistic agent; (2) it is used to produce other chemicals. For example, it can react with methanol to get 2-methoxy-3-methyl-cyclopent-2-enone. This reaction needs reagent HCl gas at temperature of 0 °C. The reaction time is 1 hour. The yield is 63 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In addition, it may cause sensitisation by skin contact. Therefore, you should wear suitable protective clothing, gloves and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(=O)C(C)CC1
(2) InChI: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
(3) InChIKey: OACYKCIZDVVNJL-UHFFFAOYSA-N