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85153-83-9

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Basic Information
CAS No.: 85153-83-9
Name: propyl 5-oxo-L-prolinate
Article Data: 5
Molecular Structure:
Molecular Structure of 85153-83-9 (propyl 5-oxo-L-prolinate)
Formula: C8H13NO3
Molecular Weight: 171.196
Synonyms: Propyl 5-oxo-L-prolinate;
EINECS: 285-868-0
Density: 1.127 g/cm3
Boiling Point: 323 °C at 760 mmHg
Flash Point: 149.2 °C
PSA: 55.40000
LogP: 0.54700
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  • propyl 5-oxo-L-prolinate

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    propyl 5-oxo-L-prolinate

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Specification

The L-Proline, 5-oxo-,propyl ester, with the CAS registry number of 85153-83-9, is also known as Propyl 5-oxo-L-prolinate. Its EINECS registry number is 285-868-0. Its molecular formula is C8H13NO3 and molecular weight is 171.19372. What's more, its IUPAC name is Propyl (2S)-5-oxopyrrolidine-2-carboxylate.

Physical properties about the L-Proline, 5-oxo-,propyl ester are: (1)# of Rule of 5; (2)Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 8.1; (6)ACD/KOC (pH 7.4): 8.1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 55.4 Å2; (11)Index of Refraction: 1.467; (12)Molar Refractivity: 42.14 cm3; (13)Molar Volume: 151.8 cm3; (14)Surface Tension: 38.2 dyne/cm; (15)Density: 1.127 g/cm3; (16)Flash Point: 149.2 °C; (17)Enthalpy of Vaporization: 56.49 kJ/mol; (18)Boiling Point: 323 °C at 760 mmHg; (19)Vapour Pressure: 0.000269 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCC)[C@@H]1CCC(=O)N1
(2) InChI: InChI=1/C8H13NO3/c1-2-5-12-8(11)6-3-4-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1
(3) InChIKey: BGXWNKLNZHEEMA-LURJTMIEBX