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Molecule
3,3-Dimethyl-1,5-Dioxaspiro[5.5]Undecan-9-One
CAS: 69225-59-8 · C11H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69225-59-8
- Molecular Formula
- C11H18O3
- Molecular Mass
- 198.26 g/mol
Identifiers
CAS Registry Number
69225-59-8
SMILES
CC1(C)COC2(CCC(=O)CC2)OC1
InChI Key
COKVDTKAWIFNTH-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3
Names and Synonyms
- 3,3-Dimethyl-1,5-Dioxaspiro[5.5]Undecan-9-One Systematic Name
- 1,5-Dioxaspiro[5.5]undecan-9-one, 3,3-dimethyl- Synonym
- 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one Synonym
- 1,4-Cyclohexanedione mono(2,2-dimethyltrimethylene ketal) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.26 g/mol | CAS Common Chemistry |
| 198.26199999999994 g/mol | RDKit | |
| 198.262 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2(OCC(C)(C)CO2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COKVDTKAWIFNTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-49.5 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.8988 | RDKit |
| Molar Refractivity | 51.89100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 198.125594436 g/mol | RDKit |
| Boiling Point | 70 °C @ 0.05 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 198.26 g/mol. Edit any field — others recompute live.
