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Molecule
Butanal, Oxime
CAS: 110-69-0 · C4H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-69-0
- Molecular Formula
- C4H9NO
- Molecular Mass
- 87.12 g/mol
Identifiers
CAS Registry Number
110-69-0
SMILES
CCCC=NO
InChI Key
KGGVGTQEGGOZRN-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.12 g/mol | CAS Common Chemistry |
| 87.12199999999999 g/mol | RDKit | |
| 87.122 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.906 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 87.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 87.12 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9NO.
