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Molecule
4-(1,4-Dioxaspiro[4.5]Dec-8-Yl)Cyclohexanone
CAS: 56309-94-5 · C14H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56309-94-5
- Molecular Formula
- C14H22O3
- Molecular Mass
- 238.33 g/mol
Identifiers
CAS Registry Number
56309-94-5
SMILES
O=C1CCC(C2CCC3(CC2)OCCO3)CC1
InChI Key
ZNWLFTSPNBLXGL-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2
Names and Synonyms
- 4-(1,4-Dioxaspiro[4.5]Dec-8-Yl)Cyclohexanone Synonym
- Cyclohexanone, 4-(1,4-dioxaspiro[4.5]dec-8-yl)- Synonym
- 1,4-Dioxaspiro[4.5]decane, cyclohexanone deriv. Synonym
- 4-(1,4-Dioxaspiro[4.5]dec-8-yl)cyclohexanone Synonym
- 4,4′-Dicyclohexanedione monoethylene ketal Synonym
- 4-(1,4-Dioxaspiro[4.5]deca-8-yl)cyclohexanone Synonym
- 4-(7,10-Dioxaspiro[5.4]decan-3-yl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.33 g/mol | CAS Common Chemistry |
| 238.3269999999999 g/mol | RDKit | |
| 238.327 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(CC1)C2CCC3(OCCO3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O3/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h11-12H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNWLFTSPNBLXGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 4-(1,4-Dioxaspiro[4.5]dec-8-yl)cyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.679000000000001 | RDKit |
| 2.679 | RDKit | |
| Molar Refractivity | 63.55800000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 238.156894564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 238.33 g/mol. Edit any field — others recompute live.
