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Molecule
Octyl Ether
CAS: 629-82-3 · C16H34O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-82-3
- Molecular Formula
- C16H34O
- Molecular Mass
- 242.45 g/mol
Identifiers
CAS Registry Number
629-82-3
SMILES
CCCCCCCCOCCCCCCCC
InChI Key
NKJOXAZJBOMXID-UHFFFAOYSA-N
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
Names and Synonyms
- Octyl Ether Common Name
- Octane, 1,1′-oxybis- Synonym
- Octyl ether Synonym
- 1,1′-Oxybis[octane] Synonym
- Antar Synonym
- Caprylic ether Synonym
- Dioctyl ether Synonym
- n-Octyl ether Synonym
- Di-n-octyl ether Synonym
- Bis(1-octyl) ether Synonym
- Cetiol OE Synonym
- Dicaprylyl ether Synonym
- NSC 28948 Synonym
- Cosmacol OE Synonym
- 1-Octoxyoctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.45 g/mol | CAS Common Chemistry |
| 242.44699999999992 g/mol | RDKit | |
| 242.447 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.807 g/cm3 @ 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 |
| 5.724 | RDKit | |
| 6.2 | chempirical lib | |
| Molar Refractivity | 77.57100000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 242.26096570800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 242.45 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H34O.
