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Molecule
1,1-Bis(1-Methylethoxy)Cyclohexane
CAS: 1132-95-2 · C12H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1132-95-2
- Molecular Formula
- C12H24O2
- Molecular Mass
- 200.32 g/mol
Identifiers
CAS Registry Number
1132-95-2
SMILES
CC(C)OC1(OC(C)C)CCCCC1
InChI Key
PLNTYOACSMHWBN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1-Bis(1-Methylethoxy)Cyclohexane Systematic Name
- Cyclohexane, 1,1-bis(1-methylethoxy)- Synonym
- Cyclohexanone, diisopropyl acetal Synonym
- 1,1-Bis(1-methylethoxy)cyclohexane Synonym
- 1,1-Diisopropoxycyclohexane Synonym
- Cyclohexanone diisopropyl ketal Synonym
- 1,1-Di(propan-2-yloxy)cyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.32 g/mol | CAS Common Chemistry |
| 200.32199999999992 g/mol | RDKit | |
| 200.322 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9047 g/cm3 @ 24 °C | 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 |
| 3.4968 | RDKit | |
| Molar Refractivity | 58.25800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 200.177630008 g/mol | RDKit |
| Boiling Point | 85 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 200.32 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O2.
