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Vinyl Stearate
CAS: 111-63-7 | C20H38O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-63-7
Molecular Formula:
C20H38O2
Molecular Mass:
310.52 g/mol
Names and Synonyms:
Vinyl Stearate
Octadecanoic acid, ethenyl ester
Stearic acid, vinyl ester
Vinyl stearate
Vinyl octadecanoate
NSC 20891
NSC 5641
Identifiers:
SMILES:
C=COC(=O)CCCCCCCCCCCCCCCCC
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
Key Properties
Boiling Point
167 °C
CAS Common Chemistry
Melting Point
36.5-37.0 °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 | 310.52 g/mol | CAS Common Chemistry |
| 310.52200000000005 g/mol | RDKit | |
| 310.287180456 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8521 g/cm3 @ Temp: 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 |
| Molar Refractivity | 95.83500000000008 | RDKit |
