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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 Mass:
72.11 g/mol
Names and Synonyms:
Butyraldehyde
Butyraldehyde
Butanal
Butal
Butaldehyde
Butyl aldehyde
n-Butyl aldehyde
Butyral
n-Butyraldehyde
Butyric aldehyde
Butyrylaldehyde
n-Butanal
Butanaldehyde
n-Butyric aldehyde
NSC 62779
Identifiers:
SMILES:
CCCC=O
InChI:
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Key Properties
Boiling Point
74.8 °C
CAS Common Chemistry
Melting Point
-99 °C
CAS Common Chemistry
Density
0.80 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 | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8016 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyraldehyde | CAS Common Chemistry |
| Boiling Point | 74.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -99 °C | CAS Common Chemistry |
| Name | Butanal | CAS Common Chemistry |
| Butyraldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9854 | RDKit |
| Molar Refractivity | 20.971999999999994 | RDKit |
