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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
Names and Synonyms:
1-Monostearin
Octadecanoic acid, 2,3-dihydroxypropyl ester
Stearin, 1-mono-
Aldo 33
Aldo 75
Glycerol α-monostearate
α-Monostearin
1-Monostearin
Stearic acid 1-monoglyceride
Glycerin 1-monostearate
1-Monostearoylglycerol
Glycerol 1-monostearate
Glyceryl 1-monostearate
Sandin EU
Glycerin 1-stearate
1-Glyceryl stearate
Tegin 55G
Emerest 2407
Aldo MSD
Aldo MSLG
Glycerol 1-stearate
Stearic acid α-monoglyceride
3-Stearoyloxy-1,2-propanediol
1-Monooctadecanoylglycerol
2,3-Dihydroxypropyl octadecanoate
(±)-2,3-Dihydroxypropyl octadecanoate
1-monostearoyl-rac-glycerol
Glyceryl 1-octadecanoate
NSC 3875
AS 8 (surfactant)
2,3-Dihydroxypropyl stearate
1-Stearoyl-rac-glycerol
1-Monostearoyl-rac-glycerol
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
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
Key Properties
Melting Point
40.5 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | 358.56 g/mol | CAS Common Chemistry |
| 358.56300000000005 g/mol | RDKit | |
| 358.30830982399993 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9678 g/cm3 @ Temp: 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 |
| Molar Refractivity | 103.59760000000007 | RDKit |
