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98951-66-7

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Basic Information
CAS No.: 98951-66-7
Name: DL-2,8-Diaminononanedioic acid
Molecular Structure:
Molecular Structure of 98951-66-7 (DL-2,8-Diaminononanedioic acid)
Formula: C9H18N2O4
Molecular Weight: 218.253
Synonyms: DL-2,8-Diaminononanedioic acid
Density: 1.251 g/cm3
Boiling Point: 442.6 °C at 760 mmHg
Flash Point: 221.5 °C
PSA: 126.64000
LogP: 1.16130
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Specification

The Nonanedioic acid,2,8-diamino-, with the CAS registry number 98951-66-7, has the molecular formula C9H18N2O4, besides, its molecular weight is 218.25022. Its systematic name is called 2,8-diaminononanedioic acid. 

Physical properties of Nonanedioic acid,2,8-diamino-: (1)ACD/LogP: -0.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.02; (4)ACD/LogD (pH 7.4): -3.02; (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: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.529; (13)Molar Refractivity: 53.86 cm3; (14)Molar Volume: 174.4 cm3; (15)Surface Tension: 60.5 dyne/cm; (16)Density: 1.251 g/cm3; (17)Flash Point: 221.5 °C; (18)Enthalpy of Vaporization: 76.76 kJ/mol; (19)Boiling Point: 442.6 °C at 760 mmHg; (20)Vapour Pressure: 4.52E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(N)CCCCCC(N)C(=O)O
(2)InChI: InChI=1/C9H18N2O4/c10-6(8(12)13)4-2-1-3-5-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)
(3)InChIKey: CZBYDJTWLGVCEV-UHFFFAOYAJ