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L-Isoleucine,N-benzoyl-

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Name

L-Isoleucine,N-benzoyl-

EINECS N/A
CAS No. 36578-01-5 Density 1.132 g/cm3
PSA 66.40000 LogP 2.30660
Solubility N/A Melting Point 117-118 °C
Formula C13H17NO3 Boiling Point 458.8 °C at 760 mmHg
Molecular Weight 235.283 Flash Point 231.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 36578-01-5 (N-Benzoyl-Isoleucine) Hazard Symbols N/A
Synonyms

N-Benzoyl-L-isoleucine;N-Benzoylisoleucine;NSC 334207;

Article Data 7

L-Isoleucine,N-benzoyl- Specification

The L-Isoleucine,N-benzoyl- is an organic compound with the formula C13H17NO3. The systematic name of this chemical is N-benzoylisoleucine. With the CAS registry number 36578-01-5, it is also named as 2-Benzoylamino-3-methyl-pentanoic acid.

Physical properties about L-Isoleucine,N-benzoyl- are: (1)ACD/LogP: 2.07; (2)ACD/LogD (pH 5.5): 0.21; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 4.41; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.533; (12)Molar Refractivity: 64.52 cm3; (13)Molar Volume: 207.6 cm3; (14)Polarizability: 25.57×10-24cm3; (15)Surface Tension: 44.3 dyne/cm; (16)Density: 1.132 g/cm3; (17)Flash Point: 231.3 °C; (18)Enthalpy of Vaporization: 75.78 kJ/mol; (19)Boiling Point: 458.8 °C at 760 mmHg; (20)Vapour Pressure: 3.26E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)O)C(C)CC)c1ccccc1
(2)InChI: InChI=1/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)
(3)InChIKey: KCQBCDKSKWGCEK-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)
(5)Std. InChIKey: KCQBCDKSKWGCEK-UHFFFAOYSA-N

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