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Vinyl Hexanoate
CAS: 3050-69-9 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3050-69-9
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Vinyl Hexanoate
Hexanoic acid, ethenyl ester
Hexanoic acid, vinyl ester
Vinyl caproate
Vinyl hexoate
Vinyl hexanoate
Caproic acid vinyl ester
Vinyl n-hexanoate
NSC 32629
Identifiers:
SMILES:
C=COC(=O)CCCCC
InChI:
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h4H,2-3,5-7H2,1H3
Key Properties
Boiling Point
165-167 °C
CAS Common Chemistry
Density
0.90 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 | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8995 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165-167 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h4H,2-3,5-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZWYWAIOTBEZFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2534 | RDKit |
| Molar Refractivity | 40.43100000000001 | RDKit |
