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Molecule
Rel-(2R,3S)-2-Amino-1,3-Octadecanediol
CAS: 3102-56-5 · C18H39NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3102-56-5
- Molecular Formula
- C18H39NO2
- Molecular Mass
- 301.51 g/mol
Identifiers
CAS Registry Number
3102-56-5
SMILES
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChI Key
OTKJDMGTUTTYMP-ZVOYONDMNA-N
InChI
InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/s2
Names and Synonyms
- Rel-(2R,3S)-2-Amino-1,3-Octadecanediol Synonym
- 1,3-Octadecanediol, 2-amino-, (2R,3S)-rel- Synonym
- 1,3-Octadecanediol, 2-amino-, DL-erythro- Synonym
- 1,3-Octadecanediol, 2-amino-, (R*,S*)-(±)- Synonym
- rel-(2R,3S)-2-Amino-1,3-octadecanediol Synonym
- 1,3-Octadecanediol, 2-amino-, (±)-erythro- Synonym
- erythro-DL-Sphinganine Synonym
- DL-erythro-Dihydrosphingosine Synonym
- DL-erythro-Sphinganine Synonym
- dl-erythro-Dihydrosphingosine Synonym
- C18-erythro-Sphinganine Synonym
- erythro-C18-Sphinganine Synonym
- 1,3-Octadecanediol, 2-amino-, (R*,S*)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.51 g/mol | CAS Common Chemistry |
| 301.515 g/mol | RDKit | |
| Canonical SMILES | OCC(N)C(O)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTKJDMGTUTTYMP-ZVOYONDMNA-N | CAS Common Chemistry |
| Melting Point | 62.5-63.0 °C | CAS Common Chemistry |
| Name | rel-(2R,3S)-2-Amino-1,3-octadecanediol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 4.148200000000003 | RDKit |
| 4.1482 | RDKit | |
| Molar Refractivity | 91.38000000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 301.298079488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 301.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H39NO2.
