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Octyl Ether
CAS: 629-82-3 | C16H34O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
629-82-3
Molecular Formula:
C16H34O
Molecular Mass:
242.45 g/mol
Names and Synonyms:
Octyl Ether
Octane, 1,1′-oxybis-
Octyl ether
1,1′-Oxybis[octane]
Antar
Caprylic ether
Dioctyl ether
n-Octyl ether
Di-n-octyl ether
Bis(1-octyl) ether
Cetiol OE
Dicaprylyl ether
NSC 28948
Cosmacol OE
1-Octoxyoctane
Identifiers:
SMILES:
CCCCCCCCOCCCCCCCC
InChI:
InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
Key Properties
Boiling Point
283 °C
CAS Common Chemistry
Melting Point
-7.6 °C
CAS Common Chemistry
Density
0.81 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 | 242.45 g/mol | CAS Common Chemistry |
| 242.44699999999992 g/mol | RDKit | |
| 242.26096570800001 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.807 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 283 °C | CAS Common Chemistry |
| Canonical SMILES | O(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H34O/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKJOXAZJBOMXID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.6 °C | CAS Common Chemistry |
| Name | Octyl ether | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 5.724000000000006 | RDKit |
| Molar Refractivity | 77.57100000000007 | RDKit |
