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54896-21-8

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Basic Information
CAS No.: 54896-21-8
Name: AC-D-NLE-OH
Article Data: 3
Molecular Structure:
Molecular Structure of 54896-21-8 (AC-D-NLE-OH)
Formula: C8H15NO3
Molecular Weight: 173.21
Synonyms: AC-D-NHCH[CH3(CH2)3]-COOH;AC-D-NLE-OH;AC-D-ACPO(2)-OH;AC-D-AHX(2)-OH;ACETYL-D-NORLEUCINE;ACETYL-D-2-AMINOHEXANOIC ACID;N-ACETYL-D-2-AMINO-CAPROIC ACID;N-ACETYL-D-NORLEUCINE
Density: 1.072 g/cm3
Boiling Point: 378.3 °C at 760 mmHg
Flash Point: 182.6 °C
PSA: 66.40000
LogP: 1.15680
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Specification

The 2-Acetamidohexanoic acid, with CAS registry number 54896-21-8, has the systematic name of N-acetylnorleucine. Besides this, it is also called AC-D-Nhch[ch3(ch2)3]-cooh. Its molecular weight is 173.21. And the chemical formula of this chemical is C8H15NO3.

Physical properties of 2-Acetamidohexanoic acid: (1)ACD/LogP: 0.53; (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: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.46; (12)Molar Refractivity: 44.25 cm3; (13)Molar Volume: 161.5 cm3; (14)Polarizability: 17.54×10-24cm3; (15)Surface Tension: 38.6 dyne/cm; (16)Density: 1.072 g/cm3; (17)Flash Point: 182.6 °C; (18)Enthalpy of Vaporization: 68.76 kJ/mol; (19)Boiling Point: 378.3 °C at 760 mmHg; (20)Vapour Pressure: 9.05E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)O)CCCC)C
(2)InChI: InChI=1/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
(3)InChIKey: JDMCEGLQFSOMQH-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H15NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
(5)Std. InChIKey: JDMCEGLQFSOMQH-UHFFFAOYSA-N