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Benzyl Isopentyl Ether
CAS: 122-73-6 | C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-73-6
Molecular Formula:
C12H18O
Molecular Mass:
178.27 g/mol
Names and Synonyms:
Benzyl Isopentyl Ether
Benzene, [(3-methylbutoxy)methyl]-
Ether, benzyl isopentyl
[(3-Methylbutoxy)methyl]benzene
Benzyl isopentyl ether
Benzyl isoamyl ether
Isoamyl benzyl ether
NSC 9294
Identifiers:
SMILES:
CC(C)CCOCc1ccccc1
InChI:
InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
Key Properties
Boiling Point
237 °C
CAS Common Chemistry
Density
0.91 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 | 178.27 g/mol | CAS Common Chemistry |
| 178.275 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9082 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 237 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=1C=CC=CC1)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RXXCIBALSKQCAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl isopentyl ether | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.2493000000000025 | RDKit |
| Molar Refractivity | 55.55300000000005 | RDKit |
