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Molecule
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 Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
638-10-8
SMILES
CCOC(=O)C=C(C)C
InChI Key
UTXVCHVLDOLVPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
Names and Synonyms
- Ethyl 3,3-Dimethylacrylate Systematic Name
- 2-Butenoic acid, 3-methyl-, ethyl ester Synonym
- Crotonic acid, 3-methyl-, ethyl ester Synonym
- Senecioic acid, ethyl ester Synonym
- Ethyl isopropylideneacetate Synonym
- Ethyl senecioate Synonym
- Ethyl β,β-dimethylacrylate Synonym
- Ethyl 3-methylcrotonate Synonym
- Ethyl 3-methyl-2-butenoate Synonym
- Ethyl dimethylacrylate Synonym
- Ethyl 3,3-dimethylacrylate Synonym
- Ethyl isobutenoate Synonym
- Ethyl β-methylcrotonate Synonym
- NSC 61853 Synonym
- NSC 99208 Synonym
- 3-Methyl-2-butenoic acid ethyl ester Synonym
- 3,3-Dimethylacrylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17099999999996 g/mol | RDKit | |
| 128.171 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9171 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 153.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTXVCHVLDOLVPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Ethyl 3,3-dimethylacrylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5157 | RDKit |
| Molar Refractivity | 36.06399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 128.17 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
