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Molecule
Isopropyl Propionate
CAS: 637-78-5 · C6H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-78-5
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
637-78-5
SMILES
CCC(=O)OC(C)C
InChI Key
IJMWOMHMDSDKGK-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
Names and Synonyms
- Isopropyl Propionate Common Name
- Propanoic acid, 1-methylethyl ester Synonym
- Propionic acid, isopropyl ester Synonym
- Isopropyl propionate Synonym
- iso-Propyl propionate Synonym
- 1-Methylethyl propanoate Synonym
- 2-Propyl propionate Synonym
- 2-Propyl propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 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 |
| 1.348 | RDKit | |
| Molar Refractivity | 31.518999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 116.083729624 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 116.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
