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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 Mass:
87.12 g/mol
Names and Synonyms:
Butanal, Oxime
Butanal, oxime
Butyraldehyde, oxime
Butyraldoxime
n-Butyraldoxime
Butylaldoxime
Butanaldoxime
n-Butylaldoxime
NSC 1487
Identifiers:
SMILES:
CCCC=NO
InChI:
InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3
Key Properties
Boiling Point
154 °C
CAS Common Chemistry
Melting Point
-29.5 °C
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.068413908 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.906 g/cm3 @ Temp: 204 °C | CAS Common Chemistry | |
| Boiling Point | 154 °C | CAS Common Chemistry |
| Canonical SMILES | ON=CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KGGVGTQEGGOZRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.5 °C | CAS Common Chemistry |
| Name | Butanal, oxime | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.2465 | RDKit |
| Molar Refractivity | 25.18649999999999 | RDKit |
