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Molecule
Vinyl Stearate
CAS: 111-63-7 · C20H38O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-63-7
- Molecular Formula
- C20H38O2
- Molecular Mass
- 310.52 g/mol
Identifiers
CAS Registry Number
111-63-7
SMILES
C=COC(=O)CCCCCCCCCCCCCCCCC
InChI Key
AFSIMBWBBOJPJG-UHFFFAOYSA-N
InChI
InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3
Names and Synonyms
- Vinyl Stearate Common Name
- Octadecanoic acid, ethenyl ester Synonym
- Stearic acid, vinyl ester Synonym
- Vinyl stearate Synonym
- Vinyl octadecanoate Synonym
- NSC 20891 Synonym
- NSC 5641 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.52 g/mol | CAS Common Chemistry |
| 310.52200000000005 g/mol | RDKit | |
| 310.522 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8521 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 167 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h4H,2-3,5-19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFSIMBWBBOJPJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.5-37.0 °C | CAS Common Chemistry |
| Name | Vinyl stearate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.934600000000008 | RDKit |
| 6.9346 | RDKit | |
| 6.81 | chempirical lib | |
| Molar Refractivity | 95.83500000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 310.287180456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 310.52 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H38O2.
