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CAS No.: | 3025-95-4 |
---|---|
Name: | AC-BETA-ALA-OH |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C5H9NO3 |
Molecular Weight: | 131.131 |
Synonyms: | Acetyl-beta-alanine; |
EINECS: | 221-185-6 |
Density: | 1.175 g/cm3 |
Melting Point: | 105-106℃ |
Boiling Point: | 392.05 °C at 760 mmHg |
Flash Point: | 190.905 °C |
Appearance: | White cyrstalline solid |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 66.40000 |
LogP: | -0.01190 |
The beta-Alanine, N-acetyl-, with the CAS registry number of 3025-95-4, is also known as N-Acetyl-β-alanine. It belongs to the product category of Amino Acids. Its EINECS registry number is 221-185-6. This chemical's molecular formula is C5H9NO3 and molecular weight is 131.13. What's more, its IUPAC name is 3-Acetamidopropanoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the beta-Alanine, N-acetyl- are: (1)ACD/LogP: -1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.58; (4)ACD/LogD (pH 7.4): -4.35; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 30.4 cm3; (15)Molar Volume: 111.6 cm3; (16)Surface Tension: 43 dyne/cm; (17)Density: 1.174 g/cm3; (18)Flash Point: 190.9 °C; (19)Enthalpy of Vaporization: 70.44 kJ/mol; (20)Boiling Point: 392 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-07 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce 3-Acetylamino-propionic acid 2-(dimethoxy-phosphoryl)-ethyl ester. This reaction needs reagent Para-toluenesulfonic acid monohydrate. The reaction time is 8 h with reaction temperature of 110 - 120 °C. The yield is about 62 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCC(=O)O)C
(2) InChI: InChI=1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
(3) InChIKey: LJLLAWRMBZNPMO-UHFFFAOYAA