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Methyl 3-pyrrolidinecarboxylate

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Name

Methyl 3-pyrrolidinecarboxylate

EINECS N/A
CAS No. 98548-90-4 Density 1.056 g/cm3
PSA 38.33000 LogP 0.09770
Solubility N/A Melting Point N/A
Formula C6H11NO2 Boiling Point 169.9 °C at 760 mmHg
Molecular Weight 129.159 Flash Point 56.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 98548-90-4 (Methyl 3-pyrrolidinecarboxylate) Hazard Symbols N/A
Synonyms

Methylpyrrolidine-3-carboxylate;

Article Data 17

Methyl 3-pyrrolidinecarboxylate Specification

The Methyl 3-pyrrolidinecarboxylate, with the CAS registry number 98548-90-4, is also known as 3-Pyrrolidinecarboxylic acid, methyl ester. This chemical's molecular formula is C6H11NO2 and molecular weight is 129.16. Its IUPAC name is called methyl (3S)-pyrrolidin-1-ium-3-carboxylate.

Physical properties of Methyl 3-pyrrolidinecarboxylate: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.09; (4)ACD/LogD (pH 7.4): -2.4; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.447; (13)Molar Refractivity: 32.74 cm3; (14)Molar Volume: 122.3 cm3; (15)Surface Tension: 32.6 dyne/cm; (16)Density: 1.055 g/cm3; (17)Flash Point: 56.5 °C; (18)Enthalpy of Vaporization: 40.63 kJ/mol; (19)Boiling Point: 169.9 °C at 760 mmHg; (20)Vapour Pressure: 1.51 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1CC[NH2+]C1
(2)Isomeric SMILES: COC(=O)[C@H]1CC[NH2+]C1
(3)InChI: InChI=1S/C6H11NO2/c1-9-6(8)5-2-3-7-4-5/h5,7H,2-4H2,1H3/p+1/t5-/m0/s1
(4)InChIKey: VVWWZOKQKXPVIV-YFKPBYRVSA-O

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