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Molecule
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
Identifiers
CAS Registry Number
86443-82-5
SMILES
CCCC(O)CN(CCN(CC(O)CCC)CC(O)CCC)CC(O)CCC
InChI Key
WSANZYFPFILJKZ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Pentanol, 1,1′,1′′,1′′′-(1,2-Ethanediyldinitrilo)Tetrakis- Systematic Name
- 2-Pentanol, 1,1′,1′′,1′′′-(1,2-ethanediyldinitrilo)tetrakis- Synonym
- N,N,N′,N′-Tetrakis(2-hydroxypentyl)ethylenediamine Synonym
- 1,1′,1′′,1′′′-(ethane-1,2-diylbis(azanetriyl))tetrakis(pentan-2-ol) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.64 g/mol | CAS Common Chemistry |
| 404.63600000000025 g/mol | RDKit | |
| 404.636 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 |
| 86.94 Ų | chempirical lib | |
| LogP | 2.234399999999999 | RDKit |
| 2.2344 | RDKit | |
| Molar Refractivity | 116.53920000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 404.361408016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
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MW = 404.64 g/mol. Edit any field — others recompute live.
