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Butanal, Oxime
CAS: 110-69-0 | C4H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-69-0
Molecular Formula:
C4H9NO
Molecular Weight:
87.12199999999999 g/mol
Names and Synonyms:
Butanal, Oxime
Synonym
Butanal, oxime
Synonym
Butyraldehyde, oxime
Synonym
Butyraldoxime
Synonym
n-Butyraldoxime
Synonym
Butylaldoxime
Synonym
Butanaldoxime
Synonym
n-Butylaldoxime
Synonym
NSC 1487
Synonym
Identifiers:
SMILES:
CCCC=NO
InChI:
InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3
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 | 87.12 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 154 °C None | Legacy Database |
| cas-canonical-smile | ON=CCCC None | Legacy Database |
| cas-density | 0.906 g/cm3 @ Temp: 204 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KGGVGTQEGGOZRN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -29.5 °C None | Legacy Database |
| cas-name | Butanal, oxime None | Legacy Database |
| LogP | 1.2465 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.18649999999999 | RDKit |