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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
Names and Synonyms:
2-Ethyl-2-Methyl-1,3-Dioxolane
1,3-Dioxolane, 2-ethyl-2-methyl-
2-Ethyl-2-methyl-1,3-dioxolane
2-Ethyl-2-methyldioxolane
2-Methyl-2-ethyl-1,3-dioxolane
2-Methyl-2-ethyldioxolane
2-Butanone ethylene ketal
2-Butanone, cyclic 1,2-ethanediyl acetal
NSC 829
Identifiers:
SMILES:
CCC1(C)OCCO1
InChI:
InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3
Key Properties
Boiling Point
115.4-116.2 °C @ Press: 763 Torr
CAS Common Chemistry
Density
0.94 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 | 116.16 g/mol | CAS Common Chemistry |
| 116.15999999999998 g/mol | RDKit | |
| 116.083729624 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9374 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 115.4-116.2 °C @ Press: 763 Torr | 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 | RDKit |
