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(3Z)-1-(1-Ethoxyethoxy)-3-Hexene
CAS: 28069-74-1 | C10H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28069-74-1
Molecular Formula:
C10H20O2
Molecular Mass:
172.27 g/mol
Names and Synonyms:
(3Z)-1-(1-Ethoxyethoxy)-3-Hexene
3-Hexene, 1-(1-ethoxyethoxy)-, (3Z)-
Acetaldehyde, ethyl 3-hexenyl acetal, (Z)-
3-Hexene, 1-(1-ethoxyethoxy)-, (Z)-
Ethane, 1-ethoxy-1-(3-hexenyloxy)-, (Z)-
(3Z)-1-(1-Ethoxyethoxy)-3-hexene
Leaf acetal
Identifiers:
SMILES:
CC/C=CCCOC(C)OCC
InChI:
InChI=1/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6-
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 | 172.27 g/mol | CAS Common Chemistry |
| 172.26799999999997 g/mol | RDKit | |
| 172.14632988 g/mol | RDKit | |
| Canonical SMILES | O(CC)C(OCCC=CCC)C | CAS Common Chemistry |
| InChI | InChI=1/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- | CAS Common Chemistry |
| InChI Key | InChIKey=PAEBAEDUARAOSG-SREVYHEPNA-N | CAS Common Chemistry |
| Name | (3Z)-1-(1-Ethoxyethoxy)-3-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 |
| Molar Refractivity | 51.08800000000004 | RDKit |
