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Molecule
Benzyl Butyl Ether
CAS: 588-67-0 · C11H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-67-0
- Molecular Formula
- C11H16O
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
588-67-0
SMILES
CCCCOCc1ccccc1
InChI Key
MAYUYFCAPVDYBQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
Names and Synonyms
- Benzyl Butyl Ether Common Name
- Benzene, (butoxymethyl)- Synonym
- Ether, benzyl butyl Synonym
- (Butoxymethyl)benzene Synonym
- Benzyl butyl ether Synonym
- Butyl benzyl ether Synonym
- Benzyl n-butyl ether Synonym
- n-Butyl benzyl ether Synonym
- NSC 8476 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.918 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAYUYFCAPVDYBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl butyl ether | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.003300000000002 | RDKit |
| 3.0033 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 51.00600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 164.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 164.25 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O.
