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3859-41-4

Basic Information
CAS No.: 3859-41-4
Name: 1,3-Cyclopentanedione
Molecular Structure:
Molecular Structure of 3859-41-4 (1,3-Cyclopentanedione)
Formula: C5H6O2
Molecular Weight: 98.10
Synonyms: 1,3-Cyclopentadione;NSC 364015;
EINECS: 223-372-8
Density: 1.2 g/cm3
Melting Point: 149-151 °C(lit.)
Boiling Point: 221.8 °C at 760 mmHg
Flash Point: 80.1 °C
Solubility: Very soluble in water.
Appearance: white to off-white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-36-26
Transport Information:
PSA: 34.14000
LogP: 0.30850
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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