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Vinyl Decanoate
CAS: 4704-31-8 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4704-31-8
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Vinyl Decanoate
Decanoic acid, ethenyl ester
Decanoic acid, vinyl ester
Vinyl decanoate
Vinyl caprate
Vinyl n-decanoate
NSC 32648
Identifiers:
SMILES:
C=COC(=O)CCCCCCCCC
InChI:
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3
Key Properties
Boiling Point
121 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.87 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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8681 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 121 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMDXMIHZUJPRHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vinyl decanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.813800000000003 | RDKit |
| Molar Refractivity | 58.89900000000005 | RDKit |
