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CAS No.: | 35418-16-7 |
---|---|
Name: | tert-butyl 5-oxo-L-prolinate |
Article Data: | 49 |
Molecular Structure: | |
Formula: | C9H15NO3 |
Molecular Weight: | 185.223 |
Synonyms: | L-proline, 5-oxo-, 1,1-dimethylethyl ester;tert-butyl 5-oxo-L-prolinate; |
EINECS: | 252-555-5 |
Density: | 1.099 g/cm3 |
Melting Point: | 102.0 to 108.0 °C |
Boiling Point: | 319.2 °C at 760 mmHg |
Flash Point: | 146.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/38 |
Safety: | 26 |
PSA: | 55.40000 |
LogP: | 0.93550 |
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The L-Proline,5-oxo-, 1,1-dimethylethyl ester, with the CAS registry number 35418-16-7 and EINECS registry number 252-555-5, has the systematic name of tert-butyl 5-oxo-L-prolinate. It is a kind of organics, and should be soterd in the dry and cool environment, the molecular formula of this chemical is C9H15NO3.
The physical properties of L-Proline,5-oxo-, 1,1-dimethylethyl ester are as followings: (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)Polarizability: 18.52×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 146.8 °C; (20)Enthalpy of Vaporization: 56.08 kJ/mol; (21)Boiling Point: 319.2 °C at 760 mmHg; (22)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