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Molecule
1-Monopalmitin
CAS: 19670-51-0 · C19H38O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19670-51-0
- Molecular Formula
- C19H38O4
- Molecular Mass
- 330.51 g/mol
Identifiers
CAS Registry Number
19670-51-0
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChI Key
QHZLMUACJMDIAE-UHFFFAOYSA-N
InChI
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
Names and Synonyms
- 1-Monopalmitin Systematic Name
- Hexadecanoic acid, 2,3-dihydroxypropyl ester Synonym
- Palmitin, 1-mono- Synonym
- α-Monopalmitin Synonym
- 1-Monopalmitin Synonym
- Glyceryl palmitate Synonym
- Glycerol 3-palmitate Synonym
- Glycerol 1-palmitate Synonym
- Glycerol 1-monopalmitate Synonym
- Palmitic acid α-monoglyceride Synonym
- Hexadecanoic acid α-monoglyceride Synonym
- 1-Monohexadecanoylglycerol Synonym
- (±)-1-Monopalmitin Synonym
- (±)-1-Hexadecanoylglycerol Synonym
- DL-1-Monopalmitin Synonym
- 1-O-Palmitoyl-DL-glycerol Synonym
- 1-Monopalmitoyl-rac-glycerol Synonym
- (±)-1-O-Hexadecanoylglycerol Synonym
- 1-Palmitoyl-rac-glycerol Synonym
- Dimodan PA 90 Synonym
- 1-Glycerol hexadecanoate Synonym
- NSC 404240 Synonym
- 1-O-Palmitoylglycerol Synonym
- Glycerol 1-monohexadecanoate Synonym
- 2,3-Dihydroxypropyl palmitate Synonym
- 2,3-Dihydroxypropyl hexadecanoate Synonym
- 1-Glyceryl monohexadecanoate Synonym
- 1-Palmitoyl-rac-glycerol Synonym
- 1-Monohexadecanoyl-rac-glycerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.51 g/mol | CAS Common Chemistry |
| 330.509 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(O)CO)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHZLMUACJMDIAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-72 °C | CAS Common Chemistry |
| Name | 1-Monopalmitin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 4.364100000000005 | RDKit |
| 4.3641 | RDKit | |
| Molar Refractivity | 94.36360000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 330.27700969599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
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MW = 330.51 g/mol. Edit any field — others recompute live.
