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2,2-Bis(1-Methylethyl)-1,3-Dioxolane
CAS: 4421-10-7 | C9H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4421-10-7
Molecular Formula:
C9H18O2
Molecular Mass:
158.24 g/mol
Names and Synonyms:
2,2-Bis(1-Methylethyl)-1,3-Dioxolane
1,3-Dioxolane, 2,2-bis(1-methylethyl)-
1,3-Dioxolane, 2,2-diisopropyl-
2,2-Bis(1-methylethyl)-1,3-dioxolane
Diisopropyl ketone ethylene ketal
2,2-Diisopropyl-1,3-dioxolane
NSC 158333
2,2-Di(propan-2-yl)-1,3-dioxolane
2,2-Bis(propan-2-yl)-1,3-dioxolane
Identifiers:
SMILES:
CC(C)C1(C(C)C)OCCO1
InChI:
InChI=1S/C9H18O2/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3
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 | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.130679816 g/mol | RDKit | |
| Canonical SMILES | O1CCOC1(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BIYJJEWTEPSHGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Bis(1-methylethyl)-1,3-dioxolane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.0415 | RDKit |
| Molar Refractivity | 44.31100000000002 | RDKit |
