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CAS No.: | 148823-36-3 |
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Name: | H-D-ASP-OTBU |
Molecular Structure: | |
Formula: | C8H15NO4 |
Molecular Weight: | 189.211 |
Synonyms: | H-D-Asp(OtBu)-OH;(2R)-2-ammonio-4-tert-butoxy-4-oxobutanoate; |
Density: | 1.162 g/cm3 |
Boiling Point: | 318.7 °C at 760 mmHg |
Flash Point: | 146.5 °C |
PSA: | 89.62000 |
LogP: | 1.63240 |
The D-Aspartic acid,1-(1,1-dimethylethyl) ester, also known as H-D-Asp(OtBu)-OH, is an organic compound with the formula C8H15NO4. With the CAS registry number 148823-36-3, its systematic name is (2R)-2-ammonio-4-tert-butoxy-4-oxobutanoate. The substance should be stored at -15 °C.
Physical properties of D-Aspartic acid,1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): -1.55; (3)ACD/LogD (pH 7.4): -1.64; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.475; (12)Molar Refractivity: 45.91 cm3; (13)Molar Volume: 162.7 cm3; (14)Surface Tension: 43.6 dyne/cm; (15)Density: 1.162 g/cm3; (16)Flash Point: 146.5 °C; (17)Enthalpy of Vaporization: 61.59 kJ/mol; (18)Boiling Point: 318.7 °C at 760 mmHg; (19)Vapour Pressure: 7.48E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C[C@H](C([O-])=O)[NH3+]
(2)InChI: InChI=1/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m1/s1
(3)InChIKey: MXWMFBYWXMXRPD-RXMQYKEDBP