Basic information
- Name:
Ethyl 3-aminocrotonate
- CAS No.:
626-34-6
- Molecular Structure:
- Formula:
- C6H11NO2
- Molecular Weight:
- 129.16
- Synonyms:
- 2-butenoic acid, 3-amino-, ethyl ester;
- EINECS:
- 230-782-0
- Density:
- 1.007 g/cm3
- Melting Point:
- 33-35 °C(lit.)
- Boiling Point:
- 212.5 °C at 760 mmHg
- Flash Point:
- 97.2 °C
- Appearance:
- liquid
- Hazard Symbols:
C- Risk Codes:
- 34-36/37
- Safety Description:
- 26-27-28-36/37/39-45 Details
- Transport Information:
- UN 3263 8/PG 2
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Specification
The IUPAC name of Ethyl 3-aminocrotonate is ethyl (Z)-3-aminobut-2-enoate. With the CAS registry number 626-34-6, it is also named as 3-Amino-2-butenoic acid ethyl ester. The product's categories are Starting Raw Materials & Intermediates; Organic acids; C6 to C7; Carbonyl Compounds; Esters. Besides, it is liquid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C6H11NO2 and molecular weight is 129.16.
The other characteristics of Ethyl 3-aminocrotonate can be summarized as: (1)EINECS: 230-782-0; (2)ACD/LogP: 0.39; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.18; (5)ACD/LogD (pH 7.4): 0.39; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1.16; (8)ACD/KOC (pH 5.5): 23.66; (9)ACD/KOC (pH 7.4): 38.56; (10)#H bond acceptors: 3; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.459; (14)Molar Refractivity: 35.05 cm3; (15)Molar Volume: 128.1 cm3; (16)Surface Tension: 33.3 dyne/cm; (17)Density: 1.007 g/cm3; (18)Flash Point: 81.7 °C; (19)Melting Point: 33-35 °C; (20)Enthalpy of Vaporization: 44.88 kJ/mol; (21)Boiling Point: 212.5 °C at 760 mmHg; (22)Vapour Pressure: 0.173 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it may cause burns. It is also irritating to eyes and respiratory system. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, ypu should wear suitable protective clothing, gloves and eye/face protection. And please take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)/C=C(\N)C
(2)InChI: InChI=1/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4-
(3)InChIKey: YPMPTULBFPFSEQ-PLNGDYQABY
(4)Std. InChI: InChI=1S/C6H11NO2/c1-3-9-6(8)4-5(2)7/h4H,3,7H2,1-2H3/b5-4-
(5)Std. InChIKey: YPMPTULBFPFSEQ-PLNGDYQASA-N