Back to Search
Molecule
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
Identifiers
CAS Registry Number
123-72-8
SMILES
CCCC=O
InChI Key
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Names and Synonyms
- Butyraldehyde Common Name
- Butyraldehyde Synonym
- Butanal Synonym
- Butal Synonym
- Butaldehyde Synonym
- Butyl aldehyde Synonym
- n-Butyl aldehyde Synonym
- Butyral Synonym
- n-Butyraldehyde Synonym
- Butyric aldehyde Synonym
- Butyrylaldehyde Synonym
- n-Butanal Synonym
- Butanaldehyde Synonym
- n-Butyric aldehyde Synonym
- NSC 62779 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.107 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8016 g/cm3 @ 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 72.11 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
