L-Pyroglutamic acid tert-butyl ester supplier

Name
tert-butyl 5-oxo-L-prolinate
EINECS 252-555-5
CAS No. 35418-16-7
Article Data49
CAS DataBase
Density 1.099 g/cm³
Solubility
Melting Point 102.0 to 108.0 °C
Formula C₉H₁₅NO₃
Boiling Point 319.2 °C at 760 mmHg
Molecular Weight 185.223
Flash Point 146.8 °C
Transport Information
Appearance
Safety 26
Risk Codes 36/38
Molecular Structure
Hazard Symbols Xi
Synonyms L-proline, 5-oxo-, 1,1-dimethylethyl ester;tert-butyl 5-oxo-L-prolinate;
PSA 55.40000
LogP 0.93550

L-Pyroglutamic acid tert-butyl ester Specification

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

Product Name

tert-butyl 5-oxo-L-prolinate

L-Pyroglutamic acid tert-butyl ester Specification

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