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| CAS No.: | 1492-15-5 |
|---|---|
| Name: | AC-VAL-OME |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H15NO3 |
| Molecular Weight: | 173.212 |
| Synonyms: | Valine,N-acetyl-, methyl ester, L- (8CI);L-N-Acetylvaline methyl ester;Methyl N-acetyl-L-valinate;N-Acetyl-L-valine methyl ester;N-Acetylvaline methyl ester; |
| Density: | 1.014 g/cm3 |
| Melting Point: | 61.3-62.5 °C |
| Boiling Point: | 275.4 °C at 760 mmHg |
| Flash Point: | 120.4 °C |
| PSA: | 55.40000 |
| LogP: | 0.71100 |
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Specification
The L-Valine, N-acetyl-,methyl ester, with the CAS registry number 1492-15-5, is also known as L-N-Acetylvaline methyl ester. It belongs to the product categories of Amino Acid Derivatives; Amino Acids. This chemical's molecular formula is C8H15NO3 and molecular weight is 173.21. What's more, its systematic name is methyl N-acetyl-L-valinate.
Physical properties of L-Valine, N-acetyl-,methyl ester are: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): 0.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.97; (8)ACD/KOC (pH 7.4): 28.97; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 44.42 cm3; (15)Molar Volume: 170.7 cm3; (16)Polarizability: 17.61×10-24cm3; (17)Surface Tension: 31 dyne/cm; (18)Density: 1.014 g/cm3; (19)Flash Point: 120.4 °C; (20)Enthalpy of Vaporization: 51.38 kJ/mol; (21)Boiling Point: 275.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00511 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)OC)C(C)C)C
(2)InChI: InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)/t7-/m0/s1
(3)InChIKey: KCHNPFJMSOGXIT-ZETCQYMHSA-N