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Molecule
1,1-Diethoxyhexane
CAS: 3658-93-3 · C10H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3658-93-3
- Molecular Formula
- C10H22O2
- Molecular Mass
- 174.28 g/mol
Identifiers
CAS Registry Number
3658-93-3
SMILES
CCCCCC(OCC)OCC
InChI Key
WNHOMUCDFNTSEV-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3
Names and Synonyms
- 1,1-Diethoxyhexane Systematic Name
- Hexane, 1,1-diethoxy- Synonym
- Hexanal, diethyl acetal Synonym
- 1,1-Diethoxyhexane Synonym
- Hexylaldehyde diacetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.28 g/mol | CAS Common Chemistry |
| 174.28399999999996 g/mol | RDKit | |
| 174.284 g/mol | RDKit | |
| Boiling Point | 155-158 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WNHOMUCDFNTSEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Diethoxyhexane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.9658000000000015 | RDKit |
| 2.9658 | RDKit | |
| Molar Refractivity | 51.18200000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 174.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O2.
