Back to Search
1,2-Dioctanoyl-Sn-Glycerol
CAS: 60514-48-9 | C19H36O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60514-48-9
Molecular Formula:
C19H36O5
Molecular Mass:
344.49 g/mol
Names and Synonyms:
1,2-Dioctanoyl-Sn-Glycerol
Octanoic acid, 1,1′-[(1S)-1-(hydroxymethyl)-1,2-ethanediyl] ester
Octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-
Octanoic acid, (1S)-1-(hydroxymethyl)-1,2-ethanediyl ester
sn-1,2-Dioctanoylglycerol
1,2-Dioctanoyl-sn-glycerol
DiC 8
(S)-3-Hydroxypropane-1,2-diyl dioctanoate
Identifiers:
SMILES:
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI:
InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
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 | 344.49 g/mol | CAS Common Chemistry |
| 344.49200000000025 g/mol | RDKit | |
| 344.256274252 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCC)CO)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQBULZYTDGUSSK-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | 1,2-Dioctanoyl-sn-glycerol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| LogP | 4.154700000000004 | RDKit |
| Molar Refractivity | 94.67680000000007 | RDKit |
