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N-Octylglucamine
CAS: 23323-37-7 | C14H31NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23323-37-7
Molecular Formula:
C14H31NO5
Molecular Mass:
293.40 g/mol
Names and Synonyms:
N-Octylglucamine
D-Glucitol, 1-deoxy-1-(octylamino)-
Glucitol, 1-deoxy-1-(octylamino)-, D-
1-Deoxy-1-(octylamino)-D-glucitol
N-Octylglucamine
1-(Octylamino)-1-deoxy-D-glucitol
N-Octyl-1-amino-1-deoxy-D-glucitol
Identifiers:
SMILES:
CCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI:
InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1
Key Properties
Melting Point
121-123 °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 | 293.40 g/mol | CAS Common Chemistry |
| 293.40400000000005 g/mol | RDKit | |
| 293.220223092 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C(O)C(O)C(O)CNCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRRNJJURLBXWLL-REWJHTLYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | N-Octylglucamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.18 Ų | RDKit |
| LogP | -0.6275999999999997 | RDKit |
| Molar Refractivity | 77.35870000000003 | RDKit |
