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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
Names and Synonyms:
1,1-Diethoxyhexane
Hexane, 1,1-diethoxy-
Hexanal, diethyl acetal
1,1-Diethoxyhexane
Hexylaldehyde diacetal
Identifiers:
SMILES:
CCCCCC(OCC)OCC
InChI:
InChI=1S/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3
Key Properties
Boiling Point
155-158 °C
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 | 174.28 g/mol | CAS Common Chemistry |
| 174.28399999999996 g/mol | RDKit | |
| 174.161979944 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 |
| Molar Refractivity | 51.18200000000004 | RDKit |
