Back to Search
Molecule
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
Identifiers
CAS Registry Number
4704-31-8
SMILES
C=COC(=O)CCCCCCCCC
InChI Key
CMDXMIHZUJPRHG-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3
Names and Synonyms
- Vinyl Decanoate Common Name
- Decanoic acid, ethenyl ester Synonym
- Decanoic acid, vinyl ester Synonym
- Vinyl decanoate Synonym
- Vinyl caprate Synonym
- Vinyl n-decanoate Synonym
- NSC 32648 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8681 g/cm3 @ 20 °C | 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 |
| 3.8138 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 58.89900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.161979944 g/mol | RDKit |
| Boiling Point | 121 °C @ 15 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 198.31 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
