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Vinyl Butyrate
CAS: 123-20-6 | C6H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123-20-6
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
123-20-6
SMILES
C=COC(=O)CCC
InChI Key
MEGHWIAOTJPCHQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3
Names and Synonyms
- Vinyl Butyrate Common Name
- Butanoic acid, ethenyl ester Synonym
- Butyric acid, vinyl ester Synonym
- Vinyl butyrate Synonym
- Vinyl butanoate Synonym
- Vinyl n-butyrate Synonym
- NSC 5280 Synonym
- Ethenyl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8966 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 107-108 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEGHWIAOTJPCHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116.7 °C | CAS Common Chemistry |
| Name | Vinyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.4732 | RDKit |
| 1.35 | chempirical lib | |
| Molar Refractivity | 31.19699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.06807956 g/mol | RDKit |
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
Related
Related molecules
Other compounds with formula C6H10O2.
