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| CAS No.: | 5303-65-1 |
|---|---|
| Name: | ETHYL 3-AMINOBUTYRATE |
| Article Data: | 50 |
| Molecular Structure: | |
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| Formula: | C6H13NO2 |
| Molecular Weight: | 131.175 |
| Synonyms: | 3-Aminobutanoic acid ethyl ester; |
| EINECS: | 226-153-5 |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 168.8 °C at 760 mmHg |
| Flash Point: | 42.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36/37/39 |
| PSA: | 52.32000 |
| LogP: | 0.98710 |
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Specification
The Butanoic acid,3-amino-, ethyl ester, with the CAS registry number 5303-65-1, is also known as 3-Aminobutanoic acid ethyl ester. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. Its EINECS registry number is 226-153-5. This chemical's molecular formula is C6H13NO2 and molecular weight is 131.1729. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 3-aminobutanoate.
Physical properties about this chemical are: (1)ACD/LogP: 0.48; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.42; (4)ACD/LogD (pH 7.4): -0.96; (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): 1.57; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 35.11 cm3; (15)Molar Volume: 135.1 cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Density: 0.97 g/cm3; (18)Flash Point: 42.2 °C; (19)Enthalpy of Vaporization: 40.52 kJ/mol; (20)Boiling Point: 168.8 °C at 760 mmHg; (21)Vapour Pressure: 1.59 mmHg at 25 °C.
Preparation of Butanoic acid,3-amino-, ethyl ester: this chemical can be prepared by (Z)-3-Amino-but-2-enoic acid ethyl ester.
This reaction needs reagent NaBH(OAc)3 and solvent Acetic acid. The reaction time is 2 hours. The yield is 72%.
Uses of Butanoic acid,3-amino-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 3-Benzoylamino-butyric acid ethyl ester.
The reaction occurs with reagent NaOH and solvent H2O. The yield is 70%.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. And it is flammable. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In addition, you should keep away from sources of ignition and don't smoke.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CC(N)C
(2) InChI: InChI=1/C6H13NO2/c1-3-9-6(8)4-5(2)7/h5H,3-4,7H2,1-2H3
(3) InChIKey: HHIOOBJZIASBFF-UHFFFAOYAH