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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
Names and Synonyms:
Cyclobutanone
Cyclobutanone
NSC 87632
Identifiers:
SMILES:
O=C1CCC1
InChI:
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
Key Properties
Boiling Point
99 °C
CAS Common Chemistry
Melting Point
-50.9 °C
CAS Common Chemistry
Density
0.93 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.09100000000001 g/mol | RDKit | |
| 70.041864812 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9322 g/cm3 @ Temp: 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 |
| Molar Refractivity | 18.857999999999997 | RDKit |
