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Tert-Butyl Propionate
CAS: 20487-40-5 | C7H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20487-40-5
Molecular Formula:
C7H14O2
Molecular Mass:
130.19 g/mol
Names and Synonyms:
Tert-Butyl Propionate
Propanoic acid, 1,1-dimethylethyl ester
Propionic acid, tert-butyl ester
tert-Butyl propionate
1,1-Dimethylethyl propionate
tert-Butyl propanoate
Propionic acid tert-butyl ester
Identifiers:
SMILES:
CCC(=O)OC(C)(C)C
InChI:
InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3
Key Properties
Boiling Point
118.25 °C
CAS Common Chemistry
Density
0.86 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.18699999999998 g/mol | RDKit | |
| 130.099379688 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8647 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 118.25 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JAELLLITIZHOGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl propionate | 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 | 1.7381 | RDKit |
| Molar Refractivity | 36.135999999999996 | RDKit |
