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Molecule
6,6-Dimethyl-5,7-Dioxaspiro[2.5]Octane-4,8-Dione
CAS: 5617-70-9 · C8H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5617-70-9
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
5617-70-9
SMILES
CC1(C)OC(=O)C2(CC2)C(=O)O1
InChI Key
AXJVPXNVESYGDT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-7(2)11-5(9)8(3-4-8)6(10)12-7/h3-4H2,1-2H3
Names and Synonyms
- 6,6-Dimethyl-5,7-Dioxaspiro[2.5]Octane-4,8-Dione Synonym
- 5,7-Dioxaspiro[2.5]octane-4,8-dione, 6,6-dimethyl- Synonym
- 1,1-Cyclopropanedicarboxylic acid, cyclic isopropylidene ester Synonym
- 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione Synonym
- 2,2-Propanediol, cyclic 1,1-cyclopropanedicarboxylate Synonym
- 1,1-Cyclopropanedicarboxylic acid, cyclic 1-methylethylidene ester Synonym
- 6,6-Dimethyl-5,7-dioxaspiro[2.5]octan-4,8-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.164 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(OC(=O)C12CC2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O4/c1-7(2)11-5(9)8(3-4-8)6(10)12-7/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXJVPXNVESYGDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6,6-Dimethyl-5,7-dioxaspiro[2.5]octane-4,8-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.6027 | RDKit |
| Molar Refractivity | 37.93000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 170.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 170.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O4.
