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CAS No.: | 3470-99-3 |
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Name: | 1-Propylpyrrolidin-2-one |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C7H13NO |
Molecular Weight: | 127.186 |
Synonyms: | 1-Propyl-2-pyrrolidinone;1-Propyl-2-pyrrolidone;N-Propyl-2-pyrrolidinone;N-Propyl-2-pyrrolidone;N-Propylpyrrolidone; |
Density: | 0.976 g/cm3 |
Melting Point: | 53-54 °C |
Boiling Point: | 226.5 °C at 760 mmHg |
Flash Point: | 96.341 °C |
Appearance: | Colourless clear liquid |
PSA: | 20.31000 |
LogP: | 0.95670 |
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The IUPAC name of 1-Propylpyrrolidin-2-one is 1-propylpyrrolidin-2-one. With the CAS registry number 3470-99-3, it is also named as 2-Pyrrolidinone,1-propyl-. The product's category is Pyrrole & Pyrrolidine & Pyrroline. Besides, it is corlorless clear liquid. In addition, its molecular formula is C7H13NO and molecular weight is 127.18.
The other characteristics of 1-Propylpyrrolidin-2-one can be summarized as: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): 0.66; (5)ACD/BCF (pH 5.5): 1.88; (6)ACD/BCF (pH 7.4): 1.88; (7)ACD/KOC (pH 5.5): 54.77; (8)ACD/KOC (pH 7.4): 54.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 36.1 cm3; (15)Molar Volume: 130.3 cm3; (16)Polarizability: 14.31×10-24cm3; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 96.3 °C; (20)Enthalpy of Vaporization: 46.3 kJ/mol; (21)Boiling Point: 226.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0818 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1N(CCC)CCC1
(2)InChI: InChI=1/C7H13NO/c1-2-5-8-6-3-4-7(8)9/h2-6H2,1H3
(3)InChIKey: DCALJVULAGICIX-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H13NO/c1-2-5-8-6-3-4-7(8)9/h2-6H2,1H3
(5)Std. InChIKey: DCALJVULAGICIX-UHFFFAOYSA-N