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Vinyl 2-Ethylhexanoate
CAS: 94-04-2 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94-04-2
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Vinyl 2-Ethylhexanoate
Hexanoic acid, 2-ethyl-, ethenyl ester
Hexanoic acid, 2-ethyl-, vinyl ester
2-Ethylhexanoic acid, vinyl ester
Vinyl 2-ethylhexoate
Vinyl 2-ethylhexanoate
Vynate 2EH
NSC 5312
VeoVa EH
Identifiers:
SMILES:
C=COC(=O)C(CC)CCCC
InChI:
InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3
Key Properties
Boiling Point
65 °C @ Press: 15 Torr
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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25199999999995 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Boiling Point | 65 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGBZOHMCHDADGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinyl 2-ethylhexanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8895000000000017 | RDKit |
| Molar Refractivity | 49.595000000000034 | RDKit |
