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3389-57-9

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Basic Information
CAS No.: 3389-57-9
Name: 4-TETRAHYDRO-1H-PYRROL-1-YLPENT-3-EN-2-ONE
Article Data: 5
Molecular Structure:
Molecular Structure of 3389-57-9 (4-TETRAHYDRO-1H-PYRROL-1-YLPENT-3-EN-2-ONE)
Formula: C9H15NO
Molecular Weight: 153.224
Synonyms: 4-(1-Pyrrolidinyl)-3-penten-2-one;4-Pyrrolidino-3-penten-2-one;NSC 100166;(3Z)-4-Pyrrolidin-1-ylpent-3-en-2-one;
Density: 0.995 g/cm3
Melting Point: 114 °C
Boiling Point: 248.4 °C at 760 mmHg
Flash Point: 88.2 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 20.31000
LogP: 1.51290
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Specification

The 3-Penten-2-one,4-(1-pyrrolidinyl)-, with the CAS registry number 3389-57-9, is also known as 4-Pyrrolidino-3-penten-2-one. This chemical's molecular formula is C9H15NO and molecular weight is 153.22. What's more, its systematic name is (3Z)-4-pyrrolidin-1-ylpent-3-en-2-one.

Physical properties of 3-Penten-2-one,4-(1-pyrrolidinyl)- are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.4; (7)ACD/KOC (pH 5.5): 10.7; (8)ACD/KOC (pH 7.4): 97.14; (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: 1.496; (14)Molar Refractivity: 45.01 cm3; (15)Molar Volume: 153.9 cm3; (16)Polarizability: 17.84×10-24cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 0.995 g/cm3; (19)Flash Point: 88.2 °C; (20)Enthalpy of Vaporization: 48.56 kJ/mol; (21)Boiling Point: 248.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0243 mmHg at 25°C.

Preparation: this chemical can be prepared by pyrrolidine, 4-(1-imidazolyl)-3-penten-2-one at the ambient temperature. This reaction will need reagent triethylamine and solvent methanol with the reaction time of 2 hours. The yield is about 87%.

Uses of 3-Penten-2-one,4-(1-pyrrolidinyl)-: it can be used to produce 1-(3,5-bis-trifluoromethyl-phenyl)-pyrrolidine at the temperature of 60 °C. It will need reagent AcOH with the reaction time of 4 hours. The yield is about 20%.
 

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\C=C(/N1CCCC1)C)C
(2)InChI: InChI=1S/C9H15NO/c1-8(7-9(2)11)10-5-3-4-6-10/h7H,3-6H2,1-2H3/b8-7-
(3)InChIKey: CWUMGRRVCLAYKC-FPLPWBNLSA-N