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Tert-Butyl Acrylate
CAS: 1663-39-4 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1663-39-4
Molecular Formula:
C7H12O2
Molecular Weight:
128.17099999999996 g/mol
Names and Synonyms:
Tert-Butyl Acrylate
Light Acrylate TB
Light Acrylate TBA
t-Butyl acrylate
NSC 20950
tert-Butyl acrylate
1,1-Dimethylethyl 2-propenoate
tert-Butyl propenoate
2-Propenoic acid tert-butyl ester
tert-Butyl 2-propenoate
Acrylic acid, tert-butyl ester
2-Propenoic acid, 1,1-dimethylethyl ester
Identifiers:
SMILES:
C=CC(=O)OC(C)(C)C
InChI:
InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3
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 | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 120 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC(C)(C)C)C=C None | Legacy Database |
| cas-density | 0.879 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ISXSCDLOGDJUNJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Butyl acrylate None | Legacy Database |
| LogP | 1.5141 | RDKit |
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 | 1 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 | 36.041999999999994 | RDKit |
