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Molecule
2-Ethyl-2-Methyl-1,3-Dioxolane
CAS: 126-39-6 · C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 126-39-6
- Molecular Formula
- C6H12O2
- Molecular Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
126-39-6
SMILES
CCC1(C)OCCO1
InChI Key
UPZFLZYXYGBAPL-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3
Names and Synonyms
- 2-Ethyl-2-Methyl-1,3-Dioxolane Systematic Name
- 1,3-Dioxolane, 2-ethyl-2-methyl- Synonym
- 2-Ethyl-2-methyl-1,3-dioxolane Synonym
- 2-Ethyl-2-methyldioxolane Synonym
- 2-Methyl-2-ethyl-1,3-dioxolane Synonym
- 2-Methyl-2-ethyldioxolane Synonym
- 2-Butanone ethylene ketal Synonym
- 2-Butanone, cyclic 1,2-ethanediyl acetal Synonym
- NSC 829 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9374 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O1CCOC1(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPZFLZYXYGBAPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-2-methyl-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.1594 | RDKit |
| Molar Refractivity | 30.599999999999984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.083729624 g/mol | RDKit |
| Boiling Point | 115.4-116.2 °C @ 763 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 116.16 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
