CAS No.85136-12-5,(S)-2-PYRROLIDONE-5-CARBOXYLIC ACID T-BUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	85136-12-5
Name:	(S)-2-PYRROLIDONE-5-CARBOXYLIC ACID T-BUTYL ESTER
Article Data:	55

Formula:	C₉H₁₅NO₃
Molecular Weight:	185.223
Synonyms:	DL-Proline, 5-oxo-, tert-butyl ester (7CI);DL-Proline,5-oxo-, 1,1-dimethylethyl ester;
EINECS:	285-735-7
Density:	1.099 g/cm³
Melting Point:	93 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Boiling Point:	319.2 °C at 760 mmHg
Flash Point:	146.8 °C
PSA:	55.40000
LogP:	0.93550

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Specification

The Proline, 5-oxo-,1,1-dimethylethyl ester, with the CAS registry number 85136-12-5, is also known as L-Pyroglutamic acid tert-butyl ester. It belongs to the product categories of Chiral; Chiral Reagent. Its EINECS registry number is 285-735-7. This chemical's molecular formula is C₉H₁₅NO₃ and molecular weight is 185.22. What's more, its systematic name is called tert-Butyl 5-oxo-L-prolinate.

Physical properties about Proline, 5-oxo-,1,1-dimethylethyl ester are: (1) ACD/LogP: -0.70; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.7; (4) ACD/LogD (pH 7.4): -0.7; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 9.96; (8) ACD/KOC (pH 7.4): 9.96; (9)#H bond acceptors: 4; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 46.61 Å²; (13) Index of Refraction: 1.467; (14) Molar Refractivity: 46.74 cm³; (15) Molar Volume: 168.4 cm³; (16) Surface Tension: 36.5 dyne/cm; (17) Density: 1.099 g/cm³; (18) Flash Point: 146.8 °C; (19) Enthalpy of Vaporization: 56.08 kJ/mol; (20) Boiling Point: 319.2 °C at 760 mmHg; (21) Vapour Pressure: 0.000344 mmHg at 25 °C

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1N[C@H](C(=O)OC(C)(C)C)CC1
(2) InChI: InChI=1/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
(3) InChIKey: QXGSPAGZWRTTOT-LURJTMIEBJ