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1,4-Dioxaspiro[4.5]Decan-8-One
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
Names and Synonyms:
1,4-Dioxaspiro[4.5]Decan-8-One
1,4-Dioxaspiro[4.5]decan-8-one
1,4-Cyclohexanedione, cyclic 1,2-ethanediyl acetal
4,4-(Ethylenedioxy)cyclohexanone
1,4-Cyclohexanedione cyclic ethylene monoketal
8-Oxo-1,4-dioxaspiro[4.5]decane
1,4-Cyclohexanedione monoethylene acetal
Cyclohexane-1,4-dione mono(ethylene glycol ketal)
1,4-Cyclohexanedione mono(ethylene ketal)
4-(Ethylenedioxy)cyclohexanone
1,4-Dioxaspiro[4.5]decane-8-one
1,4-Cyclohexanedione ethylene monoketal
Cyclohexan-1,4-dione monoethylene ketal
Identifiers:
SMILES:
O=C1CCC2(CC1)OCCO2
InChI:
InChI=1S/C8H12O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-6H2
Key Properties
Boiling Point
125-128 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
73.5-74.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.078644244 g/mol | RDKit | |
| Boiling Point | 125-128 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 38.11000000000001 | RDKit |
