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Molecule
3-Oxabicyclo[3.2.0]Heptane-2,4-Dione
CAS: 4462-96-8 · C6H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4462-96-8
- Molecular Formula
- C6H6O3
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
4462-96-8
SMILES
O=C1OC(=O)C2CCC12
InChI Key
NMNZZIMBGSGRPN-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/h3-4H,1-2H2
Names and Synonyms
- 3-Oxabicyclo[3.2.0]Heptane-2,4-Dione Systematic Name
- 3-Oxabicyclo[3.2.0]heptane-2,4-dione Synonym
- 1,2-Cyclobutanedicarboxylic anhydride Synonym
- 1,2-Cyclobutanedicarboxylic acid anhydride Synonym
- cis-1,2-Cyclobutanedicarboxylic anhydride Synonym
- NSC 119923 Synonym
- NSC 134999 Synonym
- NSC 148995 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NMNZZIMBGSGRPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | 3-Oxabicyclo[3.2.0]heptane-2,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.09599999999999986 | RDKit |
| 0.096 | RDKit | |
| Molar Refractivity | 27.31299999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 126.03169405199999 g/mol | RDKit |
| Boiling Point | 90-100 °C @ 0.5 Torr | CAS Common Chemistry |
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 = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
