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1,1-Diethoxy-2-Butene
CAS: 10602-34-3 | C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10602-34-3
Molecular Formula:
C8H16O2
Molecular Weight:
144.214 g/mol
Names and Synonyms:
1,1-Diethoxy-2-Butene
2-Butene, 1,1-diethoxy-
Crotonaldehyde, diethyl acetal
1,1-Diethoxy-2-butene
2-Butenal diethyl acetal
NSC 219876
NSC 506646
Identifiers:
SMILES:
CC=CC(OCC)OCC
InChI:
InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.21 g/mol | Legacy Database |
| cas-boiling-point | 147.5 °C None | Legacy Database |
| cas-canonical-smile | O(CC)C(OCC)C=CC None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O2/c1-4-7-8(9-5-2)10-6-3/h4,7-8H,5-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZUMISMXLQDKQDS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,1-Diethoxy-2-butene None | Legacy Database |
| LogP | 1.9616 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.214 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.115029752 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.85400000000001 | RDKit |
