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Molecule
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
Identifiers
CAS Registry Number
112-61-8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC
InChI Key
HPEUJPJOZXNMSJ-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl Stearate Common Name
- Octadecanoic acid, methyl ester Synonym
- Stearic acid, methyl ester Synonym
- Methyl octadecanoate Synonym
- Methyl stearate Synonym
- Methyl n-octadecanoate Synonym
- n-Octadecanoic acid methyl ester Synonym
- Kemester 9718 Synonym
- Pastell M 180 Synonym
- Emery 2218 Synonym
- NSC 9418 Synonym
- Exceparl MS Synonym
- Esterol A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.51 g/mol | CAS Common Chemistry |
| 298.51099999999997 g/mol | RDKit | |
| 298.511 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8498 g/cm3 @ 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 |
| 6.4209 | RDKit | |
| 6.78 | chempirical lib | |
| Molar Refractivity | 91.56200000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 298.287180456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 298.51 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H38O2.
