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2-Methylbutanal
CAS: 96-17-3 | C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-17-3
Molecular Formula:
C5H10O
Molecular Weight:
86.13399999999999 g/mol
Names and Synonyms:
2-Methylbutanal
Common Name
(±)-2-Methylbutyraldehyde
Synonym
NSC 77077
Synonym
(±)-2-Methylbutanal
Synonym
(RS)-2-Methylbutanal
Synonym
2-Ethylpropanal
Synonym
α-Methyl-n-butanal
Synonym
2-Formylbutane
Synonym
α-Methylbutyric aldehyde
Synonym
2-Methylbutyric aldehyde
Synonym
2-Methylbutyraldehyde
Synonym
α-Methylbutyraldehyde
Synonym
α-Methylbutanal
Synonym
2-Methylbutanal
Synonym
Butyraldehyde, α-methyl-
Synonym
Butyraldehyde, 2-methyl-
Synonym
Butanal, 2-methyl-
Synonym
Identifiers:
SMILES:
CCC(C)C=O
InChI:
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.13 g/mol | Legacy Database |
| density | 0.81 g/cm³ | Legacy Database |
| cas-boiling-point | 92-93 °C None | Legacy Database |
| cas-canonical-smile | O=CC(C)CC None | Legacy Database |
| cas-density | 0.8131 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BYGQBDHUGHBGMD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91 °C None | Legacy Database |
| cas-name | 2-Methylbutanal None | Legacy Database |
| LogP | 1.2314 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.13399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.518999999999988 | RDKit |