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Molecule
Benzyl Isopentyl Ether
CAS: 122-73-6 · C12H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-73-6
- Molecular Formula
- C12H18O
- Molecular Mass
- 178.27 g/mol
Identifiers
CAS Registry Number
122-73-6
SMILES
CC(C)CCOCc1ccccc1
InChI Key
RXXCIBALSKQCAE-UHFFFAOYSA-N
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
Names and Synonyms
- Benzyl Isopentyl Ether Synonym
- Benzene, [(3-methylbutoxy)methyl]- Synonym
- Ether, benzyl isopentyl Synonym
- [(3-Methylbutoxy)methyl]benzene Synonym
- Benzyl isopentyl ether Synonym
- Benzyl isoamyl ether Synonym
- Isoamyl benzyl ether Synonym
- NSC 9294 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.275 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9082 g/cm3 @ 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 |
| 3.2493 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 55.55300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 178.27 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
