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1,3,5-Triazine-2,4,6-Triaminocaproic Acid
CAS: 80584-91-4 | C21H36N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80584-91-4
Molecular Formula:
C21H36N6O6
Molecular Mass:
468.56 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4,6-Triaminocaproic Acid
Hexanoic acid, 6,6′,6′′-(1,3,5-triazine-2,4,6-triyltriimino)tris-
Hexanoic acid, 6,6′,6′′-(s-triazine-2,4,6-triyltriimino)tri-
6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)tris[hexanoic acid]
6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)trihexanoic acid
Irgacor L 190
Irgacor 190
6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)tris(hexanoic acid)
Belcor 590
Irgacor L 190 Plus
1,3,5-Triazine-2,4,6-triaminocaproic acid
L 190
Belcor 593
L 190 Plus
Irgacor L 190P
Identifiers:
SMILES:
O=C(O)CCCCCN=c1[nH]c(=NCCCCCC(=O)O)[nH]c(=NCCCCCC(=O)O)[nH]1
InChI:
InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)
Key Properties
Melting Point
186-188 °C @ Solvent: Acetic acid
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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6
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.56 g/mol | CAS Common Chemistry |
| 468.5550000000003 g/mol | RDKit | |
| 468.269632872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCNC=1N=C(N=C(N1)NCCCCCC(=O)O)NCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=BKKWPPMEXIXECW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4,6-triaminocaproic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 196.34999999999997 Ų | RDKit |
| LogP | 1.308000000000001 | RDKit |
| Molar Refractivity | 119.09550000000009 | RDKit |
