Back to Search
1,1-Bis(1-Methylethoxy)Cyclohexane
CAS: 1132-95-2 | C12H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1132-95-2
Molecular Formula:
C12H24O2
Molecular Mass:
200.32 g/mol
Names and Synonyms:
1,1-Bis(1-Methylethoxy)Cyclohexane
Cyclohexane, 1,1-bis(1-methylethoxy)-
Cyclohexanone, diisopropyl acetal
1,1-Bis(1-methylethoxy)cyclohexane
1,1-Diisopropoxycyclohexane
Cyclohexanone diisopropyl ketal
1,1-Di(propan-2-yloxy)cyclohexane
Identifiers:
SMILES:
CC(C)OC1(OC(C)C)CCCCC1
InChI:
InChI=1S/C12H24O2/c1-10(2)13-12(14-11(3)4)8-6-5-7-9-12/h10-11H,5-9H2,1-4H3
Key Properties
Boiling Point
85 °C @ Press: 8 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 | 200.32 g/mol | CAS Common Chemistry |
| 200.32199999999992 g/mol | RDKit | |
| 200.177630008 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9047 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 85 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C(C)C)C1(OC(C)C)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O2/c1-10(2)13-12(14-11(3)4)8-6-5-7-9-12/h10-11H,5-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLNTYOACSMHWBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Bis(1-methylethoxy)cyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.496800000000002 | RDKit |
| Molar Refractivity | 58.25800000000005 | RDKit |
