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54471-44-2

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Basic Information
CAS No.: 54471-44-2
Name: sec-octyl 5-oxo-L-prolinate
Molecular Structure:
Molecular Structure of 54471-44-2 (sec-octyl 5-oxo-L-prolinate)
Formula: C13H23NO3
Molecular Weight: 241.32662
Synonyms: sec-Octylpyroglutamate;
EINECS: 259-176-4
Density: 1.027 g/cm3
Boiling Point: 379.9 °C at 760 mmHg
Flash Point: 183.5 °C
PSA: 58.89000
LogP: 2.44300
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    54471-44-2

    L-Proline, 5-oxo-,sec-octyl ester (9CI)

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  • L-Proline, 5-oxo-,sec-octyl ester (9CI)

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    L-Proline, 5-oxo-,sec-octyl ester (9CI)

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  • sec-octyl 5-oxo-L-prolinate

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    54471-44-2

    sec-octyl 5-oxo-L-prolinate

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  • L-Proline, 5-oxo-,sec-octyl ester (9CI)

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    54471-44-2

    L-Proline, 5-oxo-,sec-octyl ester (9CI)

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    CHEMOS GmbH world-wide trade of organic, inorganic chemicals, biochemicals and raw materials for Industry and Laboratory use. Quantities from small

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Specification

The L-Proline, 5-oxo-,sec-octyl ester (9CI), with the CAS registry number of 54471-44-2, is also known as sec-Octylpyroglutamate. Its molecular formula is C13H23NO3 and molecular weight is 241.3266. What's more, its systematic name is 1-Methylheptyl 5-oxopyrrolidine-2-carboxylate.

Physical properties about the L-Proline, 5-oxo-,sec-octyl ester (9CI) are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 55.4 Å2; (9)Index of Refraction: 1.467; (10)Molar Refractivity: 65.26 cm3; (11)Molar Volume: 234.7 cm3; (12)Surface Tension: 36.2 dyne/cm; (13)Density: 1.027 g/cm3; (14)Flash Point: 183.5 °C; (15)Enthalpy of Vaporization: 62.8 kJ/mol; (16)Boiling Point: 379.9 °C at 760 mmHg; (17)Vapour Pressure: 5.67E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)CCCCCC)C1CCC(=O)N1
(2) InChI: InChI=1/C13H23NO3/c1-3-4-5-6-7-10(2)17-13(16)11-8-9-12(15)14-11/h10-11H,3-9H2,1-2H3,(H,14,15)
(3) InChIKey: MVSOKKKPBUGRQS-UHFFFAOYAF