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Isopropyl Propionate
CAS: 637-78-5 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-78-5
Molecular Formula:
C6H12O2
Molecular Mass:
116.16 g/mol
Names and Synonyms:
Isopropyl Propionate
Propanoic acid, 1-methylethyl ester
Propionic acid, isopropyl ester
Isopropyl propionate
iso-Propyl propionate
1-Methylethyl propanoate
2-Propyl propionate
2-Propyl propanoate
Identifiers:
SMILES:
CCC(=O)OC(C)C
InChI:
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
Key Properties
Boiling Point
109.5 °C
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 | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Boiling Point | 109.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IJMWOMHMDSDKGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isopropyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3479999999999999 | RDKit |
| Molar Refractivity | 31.518999999999984 | RDKit |
