-
Name
3-aminohexanedioic acid
- EINECS
- CAS No. 5427-96-3
- Density 1.333 g/cm3
- Solubility
- Melting Point 189-190.5 °C
- Formula C6H11NO4
- Boiling Point 375.5 °C at 760 mmHg
- Molecular Weight 161.158
- Flash Point 180.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Aminohexanedioic acid;3-Aminoadipic acid;DL-3-Aminoadipic acid;b-Aminoadipic acid;
- PSA 100.62000
- LogP 0.35350
3-Aminohexanedioic acid 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
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