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1,3-Cyclopentanedione

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Name

1,3-Cyclopentanedione

EINECS 223-372-8
CAS No. 3859-41-4 Density 1.2 g/cm3
PSA 34.14000 LogP 0.30850
Solubility Very soluble in water. Melting Point 149-151 °C(lit.)
Formula C5H6O2 Boiling Point 221.8 °C at 760 mmHg
Molecular Weight 98.1014 Flash Point 80.1 °C
Transport Information N/A Appearance white to off-white crystalline powder
Safety 22-24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 3859-41-4 (1,3-Cyclopentanedione) Hazard Symbols IrritantXi
Synonyms

1,3-Cyclopentadione;NSC 364015;

Article Data 37

1,3-Cyclopentanedione Specification

With the CAS registry number 3859-41-4, the IUPAC name of 1,3-Cyclopentanedione is cyclopentane-1,3-dione. The product's categories are Carbonyl Compounds; Pharmacetical; Ring Systems; C3 to C6; Carbonyl Compounds; Ketones. It is white to off-white crystalline powder which is stable under stable normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.27; (4)ACD/LogD (pH 7.4): -1.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.83; (8)ACD/KOC (pH 7.4): 4.7; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.482; (13)Molar Refractivity: 23.31 cm3; (14)Molar Volume: 81.7 cm3; (15)Polarizability: 9.24×10-24 cm3; (16)Surface Tension: 44.4 dyne/cm; (17)Enthalpy of Vaporization: 45.83 kJ/mol; (18)Vapour Pressure: 0.105 mmHg at 25°C; (19)Tautomer Count: 5; (20)Exact Mass: 98.036779; (21)MonoIsotopic Mass: 98.036779; (22)Topological Polar Surface Area: 34.1; (23)Heavy Atom Count: 7; (24)Complexity: 101.

Preparation of 1,3-Cyclopentanedione: It can be obtained by 2-acetylcyclopentane-1,3-dione. This reaction needs reagent AcOH and solvent water at temperature of 100 °C. The yield is 73%.

Uses of 1,3-Cyclopentanedione: It can react with ketene to get 3-acetoxy-2-cyclopenten-1-one. This reaction needs reagent acetic anhydride at ambient temperature. The reaction time is 7 min. The yield is 100 %.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C1CCC(=O)C1
2. InChI:InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

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