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Olean
CAS: 180-84-7 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
180-84-7
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Olean
1,7-Dioxaspiro[5.5]undecane
Olean
Identifiers:
SMILES:
C1CCC2(CCCCO2)OC1
InChI:
InChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
Key Properties
Boiling Point
193 °C @ Press: 750 Torr
CAS Common Chemistry
Density
1.02 g/cm³
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 | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0167 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 193 °C @ Press: 750 Torr | CAS Common Chemistry |
| Canonical SMILES | O1CCCCC12OCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GBBVHDGKDQAEOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Olean | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.0837 | RDKit |
| Molar Refractivity | 42.33700000000002 | RDKit |
