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Citral Diethyl Acetal
CAS: 7492-66-2 | C14H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7492-66-2
Molecular Formula:
C14H26O2
Molecular Mass:
226.36 g/mol
Names and Synonyms:
Citral Diethyl Acetal
2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl-
2,6-Octadienal, 3,7-dimethyl-, diethyl acetal
Citral diethyl acetal
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene
1,1-Diethoxy-3,7-dimethylocta-2,6-diene
Citrathal R
Identifiers:
SMILES:
CCOC(C=C(C)CCC=C(C)C)OCC
InChI:
InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3
Key Properties
Boiling Point
117-118 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.87 g/cm³
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 | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999999 g/mol | RDKit | |
| 226.193280072 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8730 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 117-118 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NTXGFKWLJFHGGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citral diethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.078200000000003 | RDKit |
| Molar Refractivity | 69.46200000000005 | RDKit |
