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Molecule
1,1-Diethoxy-2-Hexene
CAS: 54306-00-2 · C10H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54306-00-2
- Molecular Formula
- C10H20O2
- Molecular Mass
- 172.27 g/mol
Identifiers
CAS Registry Number
54306-00-2
SMILES
CCCC=CC(OCC)OCC
InChI Key
WMQKYHTZGYIHHD-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3
Names and Synonyms
- 1,1-Diethoxy-2-Hexene Systematic Name
- 2-Hexene, 1,1-diethoxy- Synonym
- 1,1-Diethoxy-2-hexene Synonym
- 2-Hexenal diethylacetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.268 g/mol | RDKit | |
| Canonical SMILES | O(CC)C(OCC)C=CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMQKYHTZGYIHHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Diethoxy-2-hexene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.7418000000000013 | RDKit |
| 2.7418 | RDKit | |
| Molar Refractivity | 51.08800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 172.14632988 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
80
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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.
External Resources
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MW = 172.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O2.
