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7-Oxabicyclo[2.2.1]Heptane
CAS: 279-49-2 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
279-49-2
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
7-Oxabicyclo[2.2.1]Heptane
1,4-Epoxycyclohexane
Cyclohexane, 3,6-endoxo-
Cyclohexane, 1,4-epoxy-
3,6-Endoxocyclohexane
7-Oxabicyclo[2.2.1]heptane
NSC 54357
1,4-Oxycyclohexane
7-Oxanorbornane
3,6-Endooxycyclohexane
Identifiers:
SMILES:
C1CC2CCC1O2
InChI:
InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3277999999999999 | RDKit |
| molecular_mass | 98.14 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 120.1 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O1C2CCC1CC2 None | Legacy Database |
| cas-density | 0.9707 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YPWFNLSXQIGJCK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 7-Oxabicyclo[2.2.1]heptane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.128999999999987 | RDKit |
