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Molecule
N-Octylglucamine
CAS: 23323-37-7 · C14H31NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23323-37-7
- Molecular Formula
- C14H31NO5
- Molecular Mass
- 293.40 g/mol
Identifiers
CAS Registry Number
23323-37-7
SMILES
CCCCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI Key
ZRRNJJURLBXWLL-REWJHTLYSA-N
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
Names and Synonyms
- N-Octylglucamine Common Name
- D-Glucitol, 1-deoxy-1-(octylamino)- Synonym
- Glucitol, 1-deoxy-1-(octylamino)-, D- Synonym
- 1-Deoxy-1-(octylamino)-D-glucitol Synonym
- N-Octylglucamine Synonym
- 1-(Octylamino)-1-deoxy-D-glucitol Synonym
- N-Octyl-1-amino-1-deoxy-D-glucitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.40 g/mol | CAS Common Chemistry |
| 293.40400000000005 g/mol | RDKit | |
| 293.404 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 |
| -0.6276 | RDKit | |
| Molar Refractivity | 77.35870000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 293.220223092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 293.40 g/mol. Edit any field — others recompute live.
