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Methyl Stearate
CAS: 112-61-8 | C19H38O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-61-8
Molecular Formula:
C19H38O2
Molecular Mass:
298.51 g/mol
Names and Synonyms:
Methyl Stearate
Octadecanoic acid, methyl ester
Stearic acid, methyl ester
Methyl octadecanoate
Methyl stearate
Methyl n-octadecanoate
n-Octadecanoic acid methyl ester
Kemester 9718
Pastell M 180
Emery 2218
NSC 9418
Exceparl MS
Esterol A
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
Key Properties
Boiling Point
443 °C
CAS Common Chemistry
Melting Point
39.1 °C
CAS Common Chemistry
Density
0.85 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 | 298.51 g/mol | CAS Common Chemistry |
| 298.51099999999997 g/mol | RDKit | |
| 298.287180456 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8498 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 443 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HPEUJPJOZXNMSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39.1 °C | CAS Common Chemistry |
| Name | Methyl stearate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.420900000000007 | RDKit |
| Molar Refractivity | 91.56200000000008 | RDKit |
