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| CAS No.: | 112259-66-2 |
|---|---|
| Name: | L-Aspartic acid 4-cyclohexyl ester |
| Molecular Structure: | |
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| Formula: | C10H17NO4 |
| Molecular Weight: | 215.249 |
| Synonyms: | Asparticacid b-cyclohexyl ester;b-Cyclohexyl aspartate;H-Asp(OcHex)-OH; |
| EINECS: | 214-359-8 |
| Density: | 1.2 g/cm3 |
| Boiling Point: | 386.2 °C at 760 mmHg |
| Flash Point: | 187.4 °C |
| PSA: | 89.62000 |
| LogP: | 1.36460 |
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Specification
The H-Asp(OcHx)-OH is an organic compound with the formula C10H17NO4. The systematic name of this chemical is (2S)-2-amino-4-(cyclohexyloxy)-4-oxobutanoic acid (non-preferred name). With the CAS registry number 112259-66-2, it is also named as L-Aspartic acid, 4-cyclohexyl ester. The product's categories are Amino Acids Derivatives; Amino Acids; Aspartic acid [Asp, D]; Amino Acids and Derivatives; Amino ester. It is used in 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: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 89.62 Å2; (11)Index of Refraction: 1.51; (12)Molar Refractivity: 53.39 cm3; (13)Molar Volume: 178.2 cm3; (14)Polarizability: 21.16×10-24 cm3; (15)Surface Tension: 50 dyne/cm; (16)Density: 1.2 g/cm3; (17)Flash Point: 187.4 °C; (18)Enthalpy of Vaporization: 69.72 kJ/mol; (19)Boiling Point: 386.2 °C at 760 mmHg; (20)Vapour Pressure: 4.89E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC1CCCCC1)C[C@H](N)C(O)=O
2. InChI:InChI=1/C10H17NO4/c11-8(10(13)14)6-9(12)15-7-4-2-1-3-5-7/h7-8H,1-6,11H2,(H,13,14)/t8-/m0/s1
3. InChIKey:IJAPBBOAGRLKMH-QMMMGPOBBF