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Benzyl Butyl Ether
CAS: 588-67-0 | C11H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-67-0
Molecular Formula:
C11H16O
Molecular Mass:
164.25 g/mol
Names and Synonyms:
Benzyl Butyl Ether
Benzene, (butoxymethyl)-
Ether, benzyl butyl
(Butoxymethyl)benzene
Benzyl butyl ether
Butyl benzyl ether
Benzyl n-butyl ether
n-Butyl benzyl ether
NSC 8476
Identifiers:
SMILES:
CCCCOCc1ccccc1
InChI:
InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
Key Properties
Boiling Point
223 °C
CAS Common Chemistry
Density
0.92 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 | 164.25 g/mol | CAS Common Chemistry |
| 164.248 g/mol | RDKit | |
| 164.120115132 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.918 g/cm3 @ Temp: 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 |
| Molar Refractivity | 51.00600000000004 | RDKit |
