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Geranyl Ethyl Ether
CAS: 40267-72-9 | C12H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40267-72-9
Molecular Formula:
C12H22O
Molecular Mass:
182.31 g/mol
Names and Synonyms:
Geranyl Ethyl Ether
2,6-Octadiene, 1-ethoxy-3,7-dimethyl-
1-Ethoxy-3,7-dimethyl-2,6-octadiene
Ethyl geranyl ether
Geranyl ethyl ether
2,6-Dimethyl-8-ethoxy-2,6-octadiene
Identifiers:
SMILES:
CCOCC=C(C)CCC=C(C)C
InChI:
InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3
Key Properties
Boiling Point
218 °C
CAS Common Chemistry
Density
0.86 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 | 182.31 g/mol | CAS Common Chemistry |
| 182.307 g/mol | RDKit | |
| 182.167065324 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.864 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=C(C)CCC=C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOUIMJFJROISMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Geranyl ethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.715600000000003 | RDKit |
| Molar Refractivity | 58.91500000000005 | RDKit |
