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Molecule
2-Ethylbutanal
CAS: 97-96-1 · C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97-96-1
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
97-96-1
SMILES
CCC(C=O)CC
InChI Key
UNNGUFMVYQJGTD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 2-Ethylbutanal Systematic Name
- Butanal, 2-ethyl- Synonym
- Butyraldehyde, 2-ethyl- Synonym
- Butyraldehyde, α-ethyl- Synonym
- 2-Ethylbutanal Synonym
- Diethylacetaldehyde Synonym
- α-Ethylbutyraldehyde Synonym
- 2-Ethylbutyraldehyde Synonym
- 2-Ethylbutyric aldehyde Synonym
- 3-Formylpentane Synonym
- α-Ethylbutanal Synonym
- NSC 6757 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.161 g/mol | RDKit | |
| Boiling Point | 117-119 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNNGUFMVYQJGTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethylbutanal | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6215 | RDKit |
| Molar Refractivity | 30.13599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 100.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 100.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
