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85614-44-4

Basic Information
CAS No.: 85614-44-4
Name: pyrrolidine-1-butyric acid
Molecular Structure:
Molecular Structure of 85614-44-4 (pyrrolidine-1-butyric acid)
Formula: C8H15NO2
Molecular Weight: 157.2102
Synonyms: 4-Pyrrolidinobutyricacid;
EINECS: 287-930-2
Density: 1.084 g/cm3
Boiling Point: 290.266 °C at 760 mmHg
Flash Point: 129.348 °C
PSA: 40.54000
LogP: 0.88490
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Specification

The 1-Pyrrolidinebutanoicacid, with the CAS registry number 85614-44-4 , is also known as Pyrrolidine-1-butyric acid. Its EINECS registry number is 287-930-2. This chemical's molecular formula is C8H15NO2 and molecular weight is 157.2102. What's more, both its IUPAC name and systematic name are the same which is called 4-Pyrrolidin-1-ylbutanoic acid.

Physical properties about 1-Pyrrolidinebutanoicacid are: (1) ACD/LogP: 0.57; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 3; (8) #H bond donors: 1; (9) #Freely Rotating Bonds: 4; (10) Polar Surface Area: 40.54 Å2; (11) Index of Refraction: 1.493; (12) Molar Refractivity: 42.17 cm3; (13) Molar Volume: 144.99 cm3; (14) Surface Tension: 42.111 dyne/cm; (15) Density: 1.084 g/cm3; (16) Flash Point: 129.348 °C; (17) Enthalpy of Vaporization: 58.27 kJ/mol; (18) Boiling Point: 290.266 °C at 760 mmHg; (19) Vapour Pressure: 0.001 mmHg at 25 °C.

Uses of 1-Pyrrolidinebutanoicacid: it is used to produce other chemicals. For example, it is used to produce (1-Hydroxy-1-phosphono-4-pyrrolidin-1-yl-butyl)-phosphonic acid;

This reaction needs reagent H3PO4, PCl3 and solvent Chlorobenzene at temperature of 100-110 °C. The reaction time is 3 hours. The yield is 75 %.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)CCCN1CCCC1
(2) InChI: InChI=1/C8H15NO2/c10-8(11)4-3-7-9-5-1-2-6-9/h1-7H2,(H,10,11)
(3) InChIKey: NYSUFKYXLDNHQN-UHFFFAOYAJ