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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 Weight:
86.08999999999999 g/mol
Names and Synonyms:
Succinaldehyde
Common Name
NSC 11057
Synonym
4-Oxobutyraldehyde
Synonym
1,4-Butanedial
Synonym
β-Formylpropionaldehyde
Synonym
1,4-Butanedione
Synonym
Succinic aldehyde
Synonym
Succinic dialdehyde
Synonym
Succindialdehyde
Synonym
Succinaldehyde
Synonym
Butanedial
Synonym
Identifiers:
SMILES:
O=CCCC=O
InChI:
InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.09 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Succinaldehyde None | Legacy Database |
| cas-boiling-point | 56.5 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | O=CCCC=O None | Legacy Database |
| cas-density | 1.069 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PCSMJKASWLYICJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Butanedial None | Legacy Database |
| wikipedia-name | Succinaldehyde None | Legacy Database |
| LogP | 0.1644 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.36199999999999 | RDKit |