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Hexanedioic acid,3-amino- (5427-96-3)

Identification
Name:Hexanedioic acid,3-amino-
Synonyms:3-Aminohexanedioic acid;3-Aminoadipic acid;DL-3-Aminoadipic acid;b-Aminoadipic acid;
CAS:5427-96-3
Molecular Formula: C6H11NO4
Molecular Weight: 0
InChI: InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Molecular Structure: (C6H11NO4) 3-Aminohexanedioic acid;3-Aminoadipic acid;DL-3-Aminoadipic acid;b-Aminoadipic acid;
Properties
Flash Point: 375.5 °C at 760 mmHg
Boiling Point: 375.5 °C at 760 mmHg
Density:1.333 g/cm3
Specification:

The IUPAC name of 3-Aminohexanedioic acid is 3-Aminohexanedioic acid. With the CAS registry number 5427-96-3, it is also named as DL-beta-Aminoadipic acid. In addition, its molecular formula is C6H11NO4 and its molecular weight is 161.16. 

The other characteristics of 3-Aminohexanedioic acid can be summarized as: (1)ACD/LogP: -0.68; (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: 5; (8)H bond donors: 4; (9)Freely Rotating Bonds: 6; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.515; (12)Molar Refractivity: 36.46 cm3; (13)Molar Volume: 120.8 cm3; (14)Polarizability: 14.45×10-24cm3; (15)Surface Tension: 63.2 dyne/cm; (16)Density: 1.333 g/cm3; (17)Flash Point: 180.9 °C; (18)Enthalpy of Vaporization: 68.41 kJ/mol; (19)Boiling Point: 375.5 °C at 760 mmHg; (20)Vapour Pressure: 1.13E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)CCC(N)CC(=O)O
(2)InChI:InChI=1/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
(3)InChIKey:XABCFXXGZPWJQP-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
(5)Std. InChIKey:XABCFXXGZPWJQP-UHFFFAOYSA-N

Flash Point: 375.5 °C at 760 mmHg
Safety Data
 

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