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Butyl Phenyl Ether
CAS: 1126-79-0 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-79-0
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
Butyl Phenyl Ether
Benzene, butoxy-
Ether, butyl phenyl
Butoxybenzene
Butyl phenyl ether
Phenyl butyl ether
Butyloxybenzene
n-Butyl phenyl ether
Phenyl n-butyl ether
1-Phenoxybutane
NSC 8467
Identifiers:
SMILES:
CCCCOc1ccccc1
InChI:
InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
-19.4 °C
CAS Common Chemistry
Density
1.01 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 | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0057 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YFNONBGXNFCTMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -19.4 °C | CAS Common Chemistry |
| Name | Butyl phenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8655000000000017 | RDKit |
| Molar Refractivity | 46.845000000000034 | RDKit |
