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3-Oxabicyclo[3.2.0]Heptane-2,4-Dione
CAS: 4462-96-8 | C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4462-96-8
Molecular Formula:
C6H6O3
Molecular Weight:
126.11099999999998 g/mol
Names and Synonyms:
3-Oxabicyclo[3.2.0]Heptane-2,4-Dione
NSC 148995
NSC 134999
NSC 119923
cis-1,2-Cyclobutanedicarboxylic anhydride
1,2-Cyclobutanedicarboxylic acid anhydride
1,2-Cyclobutanedicarboxylic anhydride
3-Oxabicyclo[3.2.0]heptane-2,4-dione
Identifiers:
SMILES:
O=C1OC(=O)C2CCC12
InChI:
InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/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 | 126.11 g/mol | Legacy Database |
| cas-boiling-point | 90-100 °C @ Press: 0.5 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C2CCC12 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/h3-4H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NMNZZIMBGSGRPN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 77-78 °C None | Legacy Database |
| cas-name | 3-Oxabicyclo[3.2.0]heptane-2,4-dione None | Legacy Database |
| LogP | 0.09599999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.03169405199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.31299999999999 | RDKit |
