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Molecule
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
Identifiers
CAS Registry Number
60514-48-9
SMILES
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI Key
ZQBULZYTDGUSSK-KRWDZBQOSA-N
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
Names and Synonyms
- 1,2-Dioctanoyl-Sn-Glycerol Synonym
- Octanoic acid, 1,1′-[(1S)-1-(hydroxymethyl)-1,2-ethanediyl] ester Synonym
- Octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)- Synonym
- Octanoic acid, (1S)-1-(hydroxymethyl)-1,2-ethanediyl ester Synonym
- sn-1,2-Dioctanoylglycerol Synonym
- 1,2-Dioctanoyl-sn-glycerol Synonym
- DiC 8 Synonym
- (S)-3-Hydroxypropane-1,2-diyl dioctanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.49 g/mol | CAS Common Chemistry |
| 344.49200000000025 g/mol | RDKit | |
| 344.492 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 |
| 72.83 Ų | RDKit | |
| LogP | 4.154700000000004 | RDKit |
| 4.1547 | RDKit | |
| Molar Refractivity | 94.67680000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8947 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 344.256274252 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 = 344.49 g/mol. Edit any field — others recompute live.
