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Adelmidrol
CAS: 1675-66-7 | C13H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1675-66-7
Molecular Formula:
C13H26N2O4
Molecular Mass:
274.36 g/mol
Names and Synonyms:
Adelmidrol
Nonanediamide, N1,N9-bis(2-hydroxyethyl)-
Nonanediamide, N,N′-bis(2-hydroxyethyl)-
N1,N9-Bis(2-hydroxyethyl)nonanediamide
Adelmidrol
N,N′-Bis(2-hydroxyethyl)nonanediamide
NSC 27132
N,N′-Bis(2-hydroxyethyl)nonandiamide
Identifiers:
SMILES:
OCCN=C(O)CCCCCCCC(O)=NCCO
InChI:
InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
Key Properties
Melting Point
132-134 °C
CAS Common Chemistry
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 | 274.36 g/mol | CAS Common Chemistry |
| 274.36099999999993 g/mol | RDKit | |
| 274.189257312 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adelmidrol | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCO)CCCCCCCC(=O)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) | CAS Common Chemistry |
| InChI Key | InChIKey=PAHZPHDAJQIETD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C | CAS Common Chemistry |
| Name | Adelmidrol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.64000000000001 Ų | RDKit |
| LogP | 1.6147 | RDKit |
| Molar Refractivity | 76.35220000000004 | RDKit |
