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Alanine,N-(1-oxobutyl)-

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Name

Alanine,N-(1-oxobutyl)-

EINECS
CAS No. 59875-04-6 Density 1.097 g/cm3
Solubility Melting Point
Formula C7H13NO3 Boiling Point 371.8 °C at 760 mmHg
Molecular Weight 200.23494 Flash Point 178.7 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 59875-04-6 (Alanine,N-(1-oxobutyl)-) Hazard Symbols
Synonyms

DL-Alanine,N-(1-oxobutyl)-;

 

Alanine,N-(1-oxobutyl)- Specification

The Alanine,N-(1-oxobutyl)-, with CAS registry number 59875-04-6, has the systematic name of N-butanoylalanine. Besides this, it is also called 2-Butyramidopropanoic acid. Its molecular weight is 200.23494. And the chemical formula of this chemical is C7H13NO3.

Physical properties of Alanine,N-(1-oxobutyl)-: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.09; (4)ACD/LogD (pH 7.4): -3.56; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 39.62 cm3; (15)Molar Volume: 145 cm3; (16)Polarizability: 15.7×10-24cm3; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.097 g/cm3; (19)Flash Point: 178.7 °C; (20)Enthalpy of Vaporization: 67.96 kJ/mol; (21)Boiling Point: 371.8 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)O)C)CCC
(2)InChI: InChI=1/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
(3)InChIKey: DTIMTCJMOWXMGT-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
(5)Std. InChIKey: DTIMTCJMOWXMGT-UHFFFAOYSA-N

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