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Molecule
1-Monostearin
CAS: 123-94-4 · C21H42O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-94-4
- Molecular Formula
- C21H42O4
- Molecular Mass
- 358.56 g/mol
Identifiers
CAS Registry Number
123-94-4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChI Key
VBICKXHEKHSIBG-UHFFFAOYSA-N
InChI
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3
Names and Synonyms
- 1-Monostearin Systematic Name
- Octadecanoic acid, 2,3-dihydroxypropyl ester Synonym
- Stearin, 1-mono- Synonym
- Aldo 33 Synonym
- Aldo 75 Synonym
- Glycerol α-monostearate Synonym
- α-Monostearin Synonym
- 1-Monostearin Synonym
- Stearic acid 1-monoglyceride Synonym
- Glycerin 1-monostearate Synonym
- 1-Monostearoylglycerol Synonym
- Glycerol 1-monostearate Synonym
- Glyceryl 1-monostearate Synonym
- Sandin EU Synonym
- Glycerin 1-stearate Synonym
- 1-Glyceryl stearate Synonym
- Tegin 55G Synonym
- Emerest 2407 Synonym
- Aldo MSD Synonym
- Aldo MSLG Synonym
- Glycerol 1-stearate Synonym
- Stearic acid α-monoglyceride Synonym
- 3-Stearoyloxy-1,2-propanediol Synonym
- 1-Monooctadecanoylglycerol Synonym
- 2,3-Dihydroxypropyl octadecanoate Synonym
- (±)-2,3-Dihydroxypropyl octadecanoate Synonym
- 1-monostearoyl-rac-glycerol Synonym
- Glyceryl 1-octadecanoate Synonym
- NSC 3875 Synonym
- AS 8 (surfactant) Synonym
- 2,3-Dihydroxypropyl stearate Synonym
- 1-Stearoyl-rac-glycerol Synonym
- 1-Monostearoyl-rac-glycerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.56 g/mol | CAS Common Chemistry |
| 358.56300000000005 g/mol | RDKit | |
| 358.563 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9678 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBICKXHEKHSIBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40.5 °C | CAS Common Chemistry |
| Name | 1-Monostearin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 5.1443000000000065 | RDKit |
| 5.1443 | RDKit | |
| Molar Refractivity | 103.59760000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9524 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 358.30830982399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 358.56 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
