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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 Weight:
100.161 g/mol
Names and Synonyms:
2-Ethylbutanal
NSC 6757
α-Ethylbutanal
3-Formylpentane
2-Ethylbutyric aldehyde
2-Ethylbutyraldehyde
α-Ethylbutyraldehyde
Diethylacetaldehyde
2-Ethylbutanal
Butyraldehyde, α-ethyl-
Butyraldehyde, 2-ethyl-
Butanal, 2-ethyl-
Identifiers:
SMILES:
CCC(C=O)CC
InChI:
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 100.161 g/mol | RDKit |
| Exact | Exact Molecular Weight | 100.088815004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Physical Properties | LogP | 1.6215 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database | |
| cas-boiling-point | 117-119 °C | Legacy Database | |
| cas-canonical-smile | O=CC(CC)CC | Legacy Database | |
| cas-inchi | InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=UNNGUFMVYQJGTD-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Ethylbutanal | Legacy Database | |
| Molar | Molar Refractivity | 30.13599999999998 | RDKit |
