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Molecule
1,1′-[Ethylidenebis(Oxy)]Bis[Hexane]
CAS: 5405-58-3 · C14H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5405-58-3
- Molecular Formula
- C14H30O2
- Molecular Mass
- 230.39 g/mol
Identifiers
CAS Registry Number
5405-58-3
SMILES
CCCCCCOC(C)OCCCCCC
InChI Key
VSFOOCQEJQKBSO-UHFFFAOYSA-N
InChI
InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3
Names and Synonyms
- 1,1′-[Ethylidenebis(Oxy)]Bis[Hexane] Systematic Name
- Hexane, 1,1′-[ethylidenebis(oxy)]bis- Synonym
- Acetaldehyde, dihexyl acetal Synonym
- 1,1′-[Ethylidenebis(oxy)]bis[hexane] Synonym
- 1,1-Bis(hexyloxy)ethane Synonym
- NSC 5187 Synonym
- 1-(1-Hexoxyethoxy)hexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.39 g/mol | CAS Common Chemistry |
| 230.3919999999999 g/mol | RDKit | |
| 230.392 g/mol | RDKit | |
| Canonical SMILES | O(CCCCCC)C(OCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSFOOCQEJQKBSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[Ethylidenebis(oxy)]bis[hexane] | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.526200000000005 | RDKit |
| 4.5262 | RDKit | |
| Molar Refractivity | 69.65000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 230.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 230.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H30O2.
