Back to Search
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
Names and Synonyms:
Rel-(2R,3S)-2-Amino-1,3-Octadecanediol
1,3-Octadecanediol, 2-amino-, (2R,3S)-rel-
1,3-Octadecanediol, 2-amino-, DL-erythro-
1,3-Octadecanediol, 2-amino-, (R*,S*)-(±)-
rel-(2R,3S)-2-Amino-1,3-octadecanediol
1,3-Octadecanediol, 2-amino-, (±)-erythro-
erythro-DL-Sphinganine
DL-erythro-Dihydrosphingosine
DL-erythro-Sphinganine
dl-erythro-Dihydrosphingosine
C18-erythro-Sphinganine
erythro-C18-Sphinganine
1,3-Octadecanediol, 2-amino-, (R*,S*)-
Identifiers:
SMILES:
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
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
Key Properties
Melting Point
62.5-63.0 °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 | 301.51 g/mol | CAS Common Chemistry |
| 301.515 g/mol | RDKit | |
| 301.298079488 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 |
| Molar Refractivity | 91.38000000000007 | RDKit |
