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Molecule
Succinaldehyde
CAS: 638-37-9 · C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 638-37-9
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
638-37-9
SMILES
O=CCCC=O
InChI Key
PCSMJKASWLYICJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2
Names and Synonyms
- Succinaldehyde Common Name
- Butanedial Synonym
- Succinaldehyde Synonym
- Succindialdehyde Synonym
- Succinic dialdehyde Synonym
- Succinic aldehyde Synonym
- 1,4-Butanedione Synonym
- β-Formylpropionaldehyde Synonym
- 1,4-Butanedial Synonym
- 4-Oxobutyraldehyde Synonym
- NSC 11057 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.069 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Succinaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CCCC=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCSMJKASWLYICJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanedial | CAS Common Chemistry |
| Succinaldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.1644 | RDKit |
| Molar Refractivity | 21.36199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
| Boiling Point | 56.5 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 86.09 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
