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1,1′-[Ethylidenebis(Oxy)]Bis[Hexane]
CAS: 5405-58-3 | C14H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5405-58-3
Molecular Formula:
C14H30O2
Molecular Mass:
230.39 g/mol
Names and Synonyms:
1,1′-[Ethylidenebis(Oxy)]Bis[Hexane]
Hexane, 1,1′-[ethylidenebis(oxy)]bis-
Acetaldehyde, dihexyl acetal
1,1′-[Ethylidenebis(oxy)]bis[hexane]
1,1-Bis(hexyloxy)ethane
NSC 5187
1-(1-Hexoxyethoxy)hexane
Identifiers:
SMILES:
CCCCCCOC(C)OCCCCCC
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
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 | 230.39 g/mol | CAS Common Chemistry |
| 230.3919999999999 g/mol | RDKit | |
| 230.2245802 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 |
| Molar Refractivity | 69.65000000000006 | RDKit |
