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Citral Dimethyl Acetal
CAS: 7549-37-3 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7549-37-3
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Citral Dimethyl Acetal
2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-
2,6-Octadienal, 3,7-dimethyl-, dimethyl acetal
Citral dimethyl acetal
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
3,7-Dimethyl-2,6-octadienal dimethyl acetal
Identifiers:
SMILES:
COC(C=C(C)CCC=C(C)C)OC
InChI:
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3
Key Properties
Boiling Point
105-106 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.90 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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8984 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 105-106 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C)C(OC)C=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKAJFSSXURRGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citral dimethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.298000000000002 | RDKit |
| Molar Refractivity | 60.228000000000044 | RDKit |
