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Ethyl 3,3-Dimethylacrylate
CAS: 638-10-8 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
638-10-8
Molecular Formula:
C7H12O2
Molecular Weight:
128.17099999999996 g/mol
Names and Synonyms:
Ethyl 3,3-Dimethylacrylate
3,3-Dimethylacrylic acid ethyl ester
3-Methyl-2-butenoic acid ethyl ester
NSC 99208
NSC 61853
Ethyl β-methylcrotonate
Ethyl isobutenoate
Ethyl 3,3-dimethylacrylate
Ethyl dimethylacrylate
Ethyl 3-methyl-2-butenoate
Ethyl 3-methylcrotonate
Ethyl β,β-dimethylacrylate
Ethyl senecioate
Ethyl isopropylideneacetate
Senecioic acid, ethyl ester
Crotonic acid, 3-methyl-, ethyl ester
2-Butenoic acid, 3-methyl-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C=C(C)C
InChI:
InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-density | 0.9171 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UTXVCHVLDOLVPC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 153-154 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | Ethyl 3,3-dimethylacrylate None | Legacy Database |
| LogP | 1.5157 | RDKit |
| cas-canonical-smile | O=C(OCC)C=C(C)C None | Legacy Database |
| cas-boiling-point | 153.5 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.17099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.06399999999999 | RDKit |
