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46347-99-3

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Basic Information
CAS No.: 46347-99-3
Name: gamma-aminobutyric acid benzyl ester
Article Data: 4
Molecular Structure:
Molecular Structure of 46347-99-3 (gamma-aminobutyric acid benzyl ester)
Formula: C11H15NO2
Molecular Weight: 193.246
Synonyms: Gamma-aminobutyric acid benzyl ester;Benzyl 4-aminobutanoate;γ-Aminobutyric acid benzyl ester;GABA Benzyl ester;
Density: 1.079 g/cm3
Boiling Point: 301.4 °C at 760 mmHg
Flash Point: 156.7 °C
PSA: 52.32000
LogP: 2.16900
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Specification

The Butanoic acid,4-amino-,phenylmethyl ester, with the CAS registry number of 46347-99-3, is also known as Gamma-aminobutyric acid benzyl ester. The molecular formula of this chemical is C11H15NO2 and its molecular weight is 193.2423. What's more, its IUPAC name is Benzyl 4-aminobutanoate.

Physical properties about Butanoic acid,4-amino-,phenylmethyl ester are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.49; (4)ACD/LogD (pH 7.4): -0.62; (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): 1.1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 55.01 cm3; (15)Molar Volume: 178.9 cm3; (16)Polarizability: 21.8×10-24 cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.079 g/cm3; (19)Flash Point: 156.7 °C; (20)Enthalpy of Vaporization: 54.16 kJ/mol; (21)Boiling Point: 301.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00105 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)CCCN
(2) InChI: InChI=1/C11H15NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2
(3) InChIKey: XBOKVZLSXVZKLI-UHFFFAOYAU