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Molecule
Cyclobutanone
CAS: 1191-95-3 · C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1191-95-3
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
1191-95-3
SMILES
O=C1CCC1
InChI Key
SHQSVMDWKBRBGB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
Names and Synonyms
- Cyclobutanone Common Name
- Cyclobutanone Synonym
- NSC 87632 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.09100000000001 g/mol | RDKit | |
| 70.091 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9322 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclobutanone | CAS Common Chemistry |
| Boiling Point | 99 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SHQSVMDWKBRBGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -50.9 °C | CAS Common Chemistry |
| Name | Cyclobutanone | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.7394000000000001 | RDKit |
| 0.7394 | RDKit | |
| Molar Refractivity | 18.857999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 70.041864812 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
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MW = 70.09 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
