Back to Search
Molecule
4-(Ethylenedioxy)cyclohexanone
CAS: 4746-97-8 · C8H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4746-97-8
- Molecular Formula
- C8H12O3
- Molecular Mass
- 156.18 g/mol
Identifiers
CAS Registry Number
4746-97-8
SMILES
O=C1CCC2(CC1)OCCO2
InChI Key
VKRKCBWIVLSRBJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
Names and Synonyms
- 4-(Ethylenedioxy)cyclohexanone Synonym
- 1,4-Dioxaspiro[4.5]decane-8-one Synonym
- 1,4-Cyclohexanedione ethylene monoketal Synonym
- Cyclohexan-1,4-dione monoethylene ketal Synonym
- 1,4-Dioxaspiro[4.5]Decan-8-One Synonym
- 1,4-Dioxaspiro[4.5]decan-8-one Synonym
- 1,4-Cyclohexanedione, cyclic 1,2-ethanediyl acetal Synonym
- 4,4-(Ethylenedioxy)cyclohexanone Synonym
- 1,4-Cyclohexanedione cyclic ethylene monoketal Synonym
- 8-Oxo-1,4-dioxaspiro[4.5]decane Synonym
- 1,4-Cyclohexanedione monoethylene acetal Synonym
- Cyclohexane-1,4-dione mono(ethylene glycol ketal) Synonym
- 1,4-Cyclohexanedione mono(ethylene ketal) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.181 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2(OCCO2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKRKCBWIVLSRBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.5-74.5 °C | CAS Common Chemistry |
| Name | 1,4-Dioxaspiro[4.5]decan-8-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.8725999999999999 | RDKit |
| 0.8726 | RDKit | |
| Molar Refractivity | 38.11000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 156.078644244 g/mol | RDKit |
| Boiling Point | 125-128 °C @ 12 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
Convert
Quick conversion
MW = 156.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O3.
Tetrahydrofurfuryl Acrylate
CAS 2399-48-6
Ethyl 3-Cyclopropyl-3-Oxopropanoate
CAS 24922-02-9
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CAS 41088-52-2
Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
CAS 41302-34-5
Ethyl 2-Oxocyclopentanecarboxylate
CAS 611-10-9
Methyl 4-Oxocyclohexanecarboxylate
CAS 6297-22-9
