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Butyraldehyde
CAS: 123-72-8 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-72-8
Molecular Formula:
C4H8O
Molecular Weight:
72.107 g/mol
Names and Synonyms:
Butyraldehyde
NSC 62779
n-Butyric aldehyde
Butanaldehyde
n-Butanal
Butyrylaldehyde
Butyric aldehyde
n-Butyraldehyde
Butyral
n-Butyl aldehyde
Butyl aldehyde
Butaldehyde
Butal
Butanal
Butyraldehyde
Identifiers:
SMILES:
CCCC=O
InChI:
InChI=1S/C4H8O/c1-2-3-4-5/h4H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9854 | RDKit |
| molecular_mass | 72.11 g/mol | Legacy Database |
| density | 0.80 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Butyraldehyde None | Legacy Database |
| cas-boiling-point | 74.8 °C None | Legacy Database |
| cas-canonical-smile | O=CCCC None | Legacy Database |
| cas-density | 0.8016 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -99 °C None | Legacy Database |
| cas-name | Butanal None | Legacy Database |
| wikipedia-name | Butyraldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.971999999999994 | RDKit |
