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Molecule
2,2-Bis(1-Methylethyl)-1,3-Dioxolane
CAS: 4421-10-7 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4421-10-7
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
4421-10-7
SMILES
CC(C)C1(C(C)C)OCCO1
InChI Key
BIYJJEWTEPSHGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-7(2)9(8(3)4)10-5-6-11-9/h7-8H,5-6H2,1-4H3
Names and Synonyms
- 2,2-Bis(1-Methylethyl)-1,3-Dioxolane Synonym
- 1,3-Dioxolane, 2,2-bis(1-methylethyl)- Synonym
- 1,3-Dioxolane, 2,2-diisopropyl- Synonym
- 2,2-Bis(1-methylethyl)-1,3-dioxolane Synonym
- Diisopropyl ketone ethylene ketal Synonym
- 2,2-Diisopropyl-1,3-dioxolane Synonym
- NSC 158333 Synonym
- 2,2-Di(propan-2-yl)-1,3-dioxolane Synonym
- 2,2-Bis(propan-2-yl)-1,3-dioxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999996 g/mol | RDKit | |
| 158.241 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 158.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
