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L-Aspartic acid 1-tert-butyl ester

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Name

L-Aspartic acid 1-tert-butyl ester

EINECS N/A
CAS No. 4125-93-3 Density 1.126 g/cm3
PSA 89.62000 LogP 0.83040
Solubility N/A Melting Point 180-181 °C (decomp)
Formula C8H15NO4 Boiling Point 297.8 °C at 760 mmHg
Molecular Weight 189.211 Flash Point 133.9 °C
Transport Information N/A Appearance White powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 4125-93-3 (H-ASP-OTBU) Hazard Symbols N/A
Synonyms

Asparticacid, 1-tert-butyl ester (7CI,8CI);H-Asp-OtBu;

 

L-Aspartic acid 1-tert-butyl ester Standards and Recommendations

Store at 0°C.

L-Aspartic acid 1-tert-butyl ester Specification

The H-Asp-OtBu is an organic compund with the formula C8H15NO4. The systematic name of this chemical is (3S)-3-ammonio-4-tert-butoxy-4-oxobutanoate. With the CAS registry number 4125-93-3, it is also named as L-Aspartic acid, 1-(1,1-dimethylethyl) ester. The product's categories are Amino Acids Derivatives; Aspartic acid [Asp, D]; Amino Acids and Derivatives. It is used as peptide synthesis. Additionally, this chemical should be stored at the temperature of 0°C. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.69; (4)ACD/LogD (pH 7.4): -2.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 63.6 ?2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 45.91 cm3; (15)Molar Volume: 162.7 cm3; (16)Polarizability: 18.2×10-24 cm3; (17)Surface Tension: 43.6 dyne/cm; (18)Density: 1.162 g/cm3; (19)Flash Point: 133.9 °C; (20)Enthalpy of Vaporization: 59.14 kJ/mol; (21)Boiling Point: 297.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000316 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)[C@H](CC([O-])=O)[NH3+]
2. InChI:InChI=1/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
3. InChIKey:PUWCNJZIFKBDJQ-YFKPBYRVBD

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