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Molecule
8-Oxaspiro[4.5]Decane-7,9-Dione
CAS: 5662-95-3 · C9H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5662-95-3
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
5662-95-3
SMILES
O=C1CC2(CCCC2)CC(=O)O1
InChI Key
GFWLMILMVMCJDI-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c10-7-5-9(3-1-2-4-9)6-8(11)12-7/h1-6H2
Names and Synonyms
- 8-Oxaspiro[4.5]Decane-7,9-Dione Synonym
- 8-Oxaspiro[4.5]decane-7,9-dione Synonym
- 1,1-Cyclopentanediacetic anhydride Synonym
- 3,3-Tetramethyleneglutaric anhydride Synonym
- 1,1-Cyclopentanediacetic acid anhydride Synonym
- NSC 78448 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.192 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)CC2(C1)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c10-7-5-9(3-1-2-4-9)6-8(11)12-7/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GFWLMILMVMCJDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.29 °C | CAS Common Chemistry |
| Name | 8-Oxaspiro[4.5]decane-7,9-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.4103999999999999 | RDKit |
| 1.4104 | RDKit | |
| Molar Refractivity | 41.23400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 168.078644244 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.
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MW = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
