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2-Pentanol, 1,1′,1′′,1′′′-(1,2-Ethanediyldinitrilo)Tetrakis-
CAS: 86443-82-5 | C22H48N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86443-82-5
Molecular Formula:
C22H48N2O4
Molecular Mass:
404.64 g/mol
Names and Synonyms:
2-Pentanol, 1,1′,1′′,1′′′-(1,2-Ethanediyldinitrilo)Tetrakis-
2-Pentanol, 1,1′,1′′,1′′′-(1,2-ethanediyldinitrilo)tetrakis-
N,N,N′,N′-Tetrakis(2-hydroxypentyl)ethylenediamine
1,1′,1′′,1′′′-(ethane-1,2-diylbis(azanetriyl))tetrakis(pentan-2-ol)
Identifiers:
SMILES:
CCCC(O)CN(CCN(CC(O)CCC)CC(O)CCC)CC(O)CCC
InChI:
InChI=1S/C22H48N2O4/c1-5-9-19(25)15-23(16-20(26)10-6-2)13-14-24(17-21(27)11-7-3)18-22(28)12-8-4/h19-22,25-28H,5-18H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 404.64 g/mol | CAS Common Chemistry |
| 404.63600000000025 g/mol | RDKit | |
| 404.361408016 g/mol | RDKit | |
| Canonical SMILES | OC(CN(CCN(CC(O)CCC)CC(O)CCC)CC(O)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H48N2O4/c1-5-9-19(25)15-23(16-20(26)10-6-2)13-14-24(17-21(27)11-7-3)18-22(28)12-8-4/h19-22,25-28H,5-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSANZYFPFILJKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pentanol, 1,1′,1′′,1′′′-(1,2-ethanediyldinitrilo)tetrakis- | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.4 Ų | RDKit |
| LogP | 2.234399999999999 | RDKit |
| Molar Refractivity | 116.53920000000008 | RDKit |
