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Molecule
Tert-Butyl Acrylate
CAS: 1663-39-4 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1663-39-4
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
1663-39-4
SMILES
C=CC(=O)OC(C)(C)C
InChI Key
ISXSCDLOGDJUNJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3
Names and Synonyms
- Tert-Butyl Acrylate Common Name
- 2-Propenoic acid, 1,1-dimethylethyl ester Synonym
- Acrylic acid, tert-butyl ester Synonym
- tert-Butyl 2-propenoate Synonym
- 2-Propenoic acid tert-butyl ester Synonym
- tert-Butyl propenoate Synonym
- 1,1-Dimethylethyl 2-propenoate Synonym
- tert-Butyl acrylate Synonym
- NSC 20950 Synonym
- t-Butyl acrylate Synonym
- Light Acrylate TB Synonym
- Light Acrylate TBA 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 | 0.88 g/cm³ | CAS Common Chemistry |
| 0.879 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ISXSCDLOGDJUNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5141 | RDKit |
| Molar Refractivity | 36.041999999999994 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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MW = 128.17 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
