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Molecule
1,1-Diethoxy-2-Butene
CAS: 10602-34-3 · C8H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10602-34-3
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
10602-34-3
SMILES
CC=CC(OCC)OCC
InChI Key
ZUMISMXLQDKQDS-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3
Names and Synonyms
- 1,1-Diethoxy-2-Butene Synonym
- 2-Butene, 1,1-diethoxy- Synonym
- Crotonaldehyde, diethyl acetal Synonym
- 1,1-Diethoxy-2-butene Synonym
- 2-Butenal diethyl acetal Synonym
- NSC 219876 Synonym
- NSC 506646 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| Boiling Point | 147.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUMISMXLQDKQDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Diethoxy-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.9616 | RDKit |
| Molar Refractivity | 41.85400000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 144.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 144.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
