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Molecule
Cyclobutanecarboxaldehyde
CAS: 2987-17-9 · C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2987-17-9
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
2987-17-9
SMILES
O=CC1CCC1
InChI Key
INVYSLWXPIEDIQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2
Names and Synonyms
- Cyclobutanecarboxaldehyde Synonym
- Cyclobutanecarboxaldehyde Synonym
- Cyclobutanaldehyde Synonym
- Formylcyclobutane Synonym
- Cyclobutylcarboxaldehyde Synonym
- Cyclobutanecarbaldehyde Synonym
- 1-Cyclobutane-aldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11800000000001 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9355 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 116-118 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=INVYSLWXPIEDIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclobutanecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.9854 | RDKit |
| Molar Refractivity | 23.40499999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 84.12 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
